Structural Thermodynamic Calculations Detailed Results
Date: Thu Apr 19 16:23:12 2001
Section 1: Data File Information
********************************
Complex data file: ./out.stc.complex.acc
Number of atoms: 849
Structure #1 data file: ./out.stc.ligand.acc
Number of atoms: 257
Structure #2 data file: ./out.stc.enzyme.acc
Number of atoms: 592
Residues Unfolding: None
Section 2a: Individual Atom Differences in ASA(ligand)
*******************************************************
ResId Name Atom DASA Definition
Å2
10 ILE CG2 0.2781 nonpolar
13 ARG CG 12.2068 nonpolar
13 ARG CD 1.8217 nonpolar
13 ARG NE 1.8570 polar
13 ARG CZ 4.4187 nonpolar
13 ARG NH1 5.0006 polar
13 ARG NH2 36.5171 polar
14 ARG O 0.4637 polar
14 ARG CG 21.0270 nonpolar
14 ARG CD 24.4119 nonpolar
14 ARG NE 4.4880 polar
14 ARG CZ 4.2156 nonpolar
14 ARG NH1 32.7029 polar
14 ARG NH2 5.9899 polar
15 GLN CA 0.9176 nonpolar
15 GLN O 4.0297 polar
15 GLN CB 0.1240 nonpolar
16 HIS CE1 13.2362 nonpolar
16 HIS NE2 3.8988 polar
17 LEU O 0.6347 polar
17 LEU CB 10.2889 nonpolar
17 LEU CD1 40.7436 nonpolar
17 LEU CD2 22.8023 nonpolar
18 LYS CA 0.1015 nonpolar
18 LYS C 0.2311 nonpolar
18 LYS O 2.0684 polar
18 LYS CB 15.7467 nonpolar
18 LYS CG 3.1373 nonpolar
18 LYS CD 28.1290 nonpolar
18 LYS CE 19.2527 nonpolar
18 LYS NZ 35.8033 polar
19 SER N 0.3262 polar
19 SER CA 2.1839 nonpolar
19 SER O 1.4746 polar
19 SER CB 10.2975 nonpolar
19 SER OG 13.6952 polar
20 VAL CB 1.4634 nonpolar
20 VAL CG1 29.1198 nonpolar
20 VAL CG2 3.1066 nonpolar
21 MET N 0.0577 polar
21 MET CA 1.6023 nonpolar
21 MET C 1.3310 nonpolar
21 MET O 0.9196 polar
21 MET CB 8.2902 nonpolar
21 MET CG 19.3836 nonpolar
21 MET SD 22.1192 nonpolar
21 MET CE 69.0740 nonpolar
22 LEU N 0.2331 polar
22 LEU CA 1.8015 nonpolar
22 LEU O 1.4262 polar
22 LEU CB 2.9047 nonpolar
22 LEU CG 5.9030 nonpolar
22 LEU CD1 47.0348 nonpolar
22 LEU CD2 61.5883 nonpolar
23 GLN NE2 1.6992 polar
24 ILE CA 0.0247 nonpolar
24 ILE CG1 17.8212 nonpolar
24 ILE CG2 31.1286 nonpolar
24 ILE CD1 44.9580 nonpolar
25 ALA CA 7.5953 nonpolar
25 ALA O 0.0125 polar
25 ALA CB 39.4244 nonpolar
26 ALA N 0.6256 polar
26 ALA CA 0.7112 nonpolar
26 ALA CB 0.1343 nonpolar
28 GLU CB 2.4552 nonpolar
28 GLU CG 6.8359 nonpolar
28 GLU CD 7.1969 nonpolar
28 GLU OE1 13.0739 polar
28 GLU OE2 26.4524 polar
29 LEU CG 5.5307 nonpolar
29 LEU CD1 32.6752 nonpolar
29 LEU CD2 32.3694 nonpolar
32 GLU CD 1.3423 nonpolar
32 GLU OE1 7.0786 polar
32 GLU OE2 21.7717 polar
Section 2b: Individual Atom Differences in ASA(enzyme)
*******************************************************
ResId Name Atom DASA Definition
Å2
86 ASP N -5.1403 polar
86 ASP CA 1.0156 nonpolar
86 ASP C 2.3469 nonpolar
86 ASP O 18.0382 polar
86 ASP CB 0.4220 nonpolar
86 ASP CG -2.3841 nonpolar
86 ASP OD1 0.1785 polar
86 ASP OD2 0.7054 polar
87 ALA N -2.3531 polar
87 ALA CA 5.6971 nonpolar
87 ALA C 3.3439 nonpolar
87 ALA O -0.6141 polar
87 ALA CB 20.6338 nonpolar
88 LYS N 4.1584 polar
88 LYS CA 2.7216 nonpolar
88 LYS C 5.0252 nonpolar
88 LYS O 16.2286 polar
88 LYS CB -5.9112 nonpolar
88 LYS CG 1.6028 nonpolar
88 LYS CD -15.2964 nonpolar
88 LYS CE 11.4166 nonpolar
88 LYS NZ -33.1591 polar
89 GLY N -0.0547 polar
89 GLY CA 29.8500 nonpolar
89 GLY C -1.4489 nonpolar
89 GLY O -18.7352 polar
90 LYS N 7.1223 polar
90 LYS CA -1.3168 nonpolar
90 LYS C 2.2494 nonpolar
90 LYS O 8.3914 polar
90 LYS CB 13.5210 nonpolar
90 LYS CG -1.2527 nonpolar
90 LYS CD 2.5946 nonpolar
90 LYS CE -24.0202 nonpolar
90 LYS NZ -6.4992 polar
91 SER N -0.8682 polar
91 SER CA 2.3047 nonpolar
91 SER C 0.4874 nonpolar
91 SER CB -12.7588 nonpolar
91 SER OG 4.6884 polar
92 GLU N -1.4660 polar
92 GLU CA 1.6981 nonpolar
92 GLU C 0.1444 nonpolar
92 GLU O 4.9882 polar
92 GLU CB -7.3905 nonpolar
92 GLU CG 7.9474 nonpolar
92 GLU CD 12.1042 nonpolar
92 GLU OE1 26.0756 polar
92 GLU OE2 2.7666 polar
93 GLU N -1.8142 polar
93 GLU CA -2.2735 nonpolar
93 GLU C 1.0817 nonpolar
93 GLU O 1.3983 polar
93 GLU CB -5.6408 nonpolar
93 GLU CG -5.4061 nonpolar
93 GLU CD 1.0700 nonpolar
93 GLU OE1 18.6568 polar
93 GLU OE2 0.2180 polar
94 GLU CA 0.8221 nonpolar
94 GLU C 0.7019 nonpolar
94 GLU O 1.2600 polar
94 GLU CB -8.6349 nonpolar
94 GLU CG 25.9434 nonpolar
94 GLU CD 2.7340 nonpolar
94 GLU OE1 -18.6263 polar
94 GLU OE2 13.2707 polar
95 LEU CB 1.0642 nonpolar
95 LEU CD1 -3.7838 nonpolar
95 LEU CD2 30.2149 nonpolar
96 ALA N 0.1160 polar
96 ALA CA 0.6690 nonpolar
96 ALA C 0.3167 nonpolar
96 ALA O 1.4678 polar
96 ALA CB 13.6422 nonpolar
97 GLU N 0.4489 polar
97 GLU CA 0.9990 nonpolar
97 GLU CB 5.8118 nonpolar
97 GLU CG 13.7578 nonpolar
97 GLU CD -0.1181 nonpolar
97 GLU OE1 10.5068 polar
97 GLU OE2 -9.2675 polar
98 CYS N 0.4345 polar
98 CYS CA 2.7970 nonpolar
98 CYS CB 9.5313 nonpolar
98 CYS SG 17.6379 nonpolar
99 PHE CB 0.1909 nonpolar
99 PHE CD2 -0.4123 nonpolar
99 PHE CE2 2.9868 nonpolar
100 ARG N 0.3093 polar
100 ARG CA 4.4546 nonpolar
100 ARG O -9.5134 polar
100 ARG CB -22.0494 nonpolar
100 ARG CG 7.9612 nonpolar
100 ARG CD -3.0546 nonpolar
100 ARG NE 12.9942 polar
100 ARG CZ 2.8380 nonpolar
100 ARG NH1 29.3417 polar
100 ARG NH2 43.9467 polar
101 ILE CA -1.7889 nonpolar
101 ILE O -1.6894 polar
101 ILE CB 0.1200 nonpolar
101 ILE CG1 16.2561 nonpolar
101 ILE CG2 24.7007 nonpolar
101 ILE CD1 34.8064 nonpolar
102 PHE CA -0.2566 nonpolar
102 PHE O -0.8557 polar
102 PHE CD1 -0.1147 nonpolar
102 PHE CD2 0.0378 nonpolar
102 PHE CE2 10.5676 nonpolar
102 PHE CZ 9.6748 nonpolar
103 ASP O -3.4922 polar
103 ASP CB -0.9326 nonpolar
103 ASP OD2 2.0005 polar
104 ARG CA -6.1884 nonpolar
104 ARG C -0.1130 nonpolar
104 ARG O -9.3614 polar
104 ARG CB -2.4611 nonpolar
104 ARG CG 8.5955 nonpolar
104 ARG CD -15.9191 nonpolar
104 ARG NE 11.8117 polar
104 ARG CZ -0.1537 nonpolar
104 ARG NH1 -11.6337 polar
104 ARG NH2 44.4174 polar
105 ASN N 0.0371 polar
105 ASN CA -3.2928 nonpolar
105 ASN C 0.5322 nonpolar
105 ASN O -5.0450 polar
105 ASN CB 0.6589 nonpolar
105 ASN CG 0.0073 nonpolar
105 ASN OD1 0.0425 polar
105 ASN ND2 9.1890 polar
106 ALA CA 0.6081 nonpolar
106 ALA C -0.5423 nonpolar
106 ALA O 0.7997 polar
106 ALA CB 3.1067 nonpolar
107 ASP CA -1.6004 nonpolar
107 ASP C 0.3482 nonpolar
107 ASP O 2.5916 polar
107 ASP CB -1.1474 nonpolar
107 ASP CG 0.0750 nonpolar
107 ASP OD1 0.1106 polar
107 ASP OD2 -8.3264 polar
108 GLY N -0.3260 polar
108 GLY CA -1.3606 nonpolar
108 GLY C 1.0678 nonpolar
108 GLY O 3.0993 polar
109 TYR C -0.0092 nonpolar
109 TYR CB 2.6836 nonpolar
109 TYR CD2 10.1327 nonpolar
109 TYR CE1 -4.5375 nonpolar
109 TYR CE2 -4.1204 nonpolar
109 TYR CZ -4.4937 nonpolar
109 TYR OH -18.3122 polar
110 ILE CG2 -0.3581 nonpolar
110 ILE CD1 -0.6870 nonpolar
111 ASP CB 2.3306 nonpolar
111 ASP CG 3.0660 nonpolar
111 ASP OD1 -0.1901 polar
111 ASP OD2 2.7571 polar
112 ALA N 1.3481 polar
112 ALA C -0.2189 nonpolar
112 ALA O -0.4853 polar
112 ALA CB 2.8734 nonpolar
113 GLU N 2.8043 polar
113 GLU CA -1.5762 nonpolar
113 GLU C -0.0125 nonpolar
113 GLU O -0.0526 polar
113 GLU CB -12.7192 nonpolar
113 GLU CG 4.6488 nonpolar
113 GLU CD 7.7490 nonpolar
113 GLU OE1 2.3653 polar
113 GLU OE2 17.2556 polar
114 GLU CA 0.6467 nonpolar
114 GLU O -1.3345 polar
114 GLU CB -0.0679 nonpolar
114 GLU CG 3.7875 nonpolar
114 GLU CD 0.8706 nonpolar
114 GLU OE1 -0.0199 polar
114 GLU OE2 0.8170 polar
115 LEU CD2 5.9098 nonpolar
116 ALA CA 0.3313 nonpolar
116 ALA C 0.8721 nonpolar
116 ALA O 0.4861 polar
116 ALA CB 6.6318 nonpolar
117 GLU N 0.2675 polar
117 GLU CA 1.5329 nonpolar
117 GLU O -11.8807 polar
117 GLU CB 8.8160 nonpolar
117 GLU CG 21.0636 nonpolar
117 GLU CD 1.2475 nonpolar
117 GLU OE1 5.1059 polar
117 GLU OE2 -24.4866 polar
118 ILE CA -1.7890 nonpolar
118 ILE O 0.4065 polar
118 ILE CG1 5.0239 nonpolar
118 ILE CG2 17.3571 nonpolar
118 ILE CD1 1.5830 nonpolar
119 PHE C -1.8059 nonpolar
119 PHE O -1.7481 polar
119 PHE CB -2.4451 nonpolar
119 PHE CD1 11.5027 nonpolar
119 PHE CE1 22.8684 nonpolar
119 PHE CE2 0.0815 nonpolar
119 PHE CZ 9.0193 nonpolar
120 ARG N 0.3962 polar
120 ARG CA -7.9558 nonpolar
120 ARG C -1.4646 nonpolar
120 ARG O -17.2088 polar
120 ARG CB -8.1484 nonpolar
120 ARG CG 18.5979 nonpolar
120 ARG CD 6.2753 nonpolar
120 ARG NE -10.8045 polar
120 ARG CZ 0.6353 nonpolar
120 ARG NH1 10.5453 polar
120 ARG NH2 -15.9437 polar
121 ALA N -0.5921 polar
121 ALA CA -10.8253 nonpolar
121 ALA C -0.1743 nonpolar
121 ALA O -0.5402 polar
121 ALA CB 1.8378 nonpolar
122 SER N 0.2936 polar
122 SER CA 4.8350 nonpolar
122 SER C 0.7163 nonpolar
122 SER O 21.8506 polar
122 SER CB 28.8310 nonpolar
122 SER OG 8.9043 polar
123 GLY N -13.2156 polar
123 GLY CA -10.3994 nonpolar
123 GLY C 0.9427 nonpolar
123 GLY O -0.3189 polar
124 GLU N 0.0022 polar
124 GLU CA -4.1072 nonpolar
124 GLU C -0.1090 nonpolar
124 GLU O -13.6667 polar
124 GLU CB 6.7658 nonpolar
124 GLU CG -1.0149 nonpolar
124 GLU CD 2.7949 nonpolar
124 GLU OE1 32.4060 polar
124 GLU OE2 11.8225 polar
125 HIS N -1.0999 polar
125 HIS CA 3.2062 nonpolar
125 HIS O 0.1721 polar
125 HIS CB 0.9993 nonpolar
125 HIS CG -0.1715 nonpolar
125 HIS ND1 -8.8522 polar
125 HIS CD2 15.3904 nonpolar
125 HIS CE1 -22.4383 nonpolar
125 HIS NE2 3.0574 polar
126 VAL N 0.7178 polar
126 VAL O 1.2862 polar
126 VAL CB 0.0555 nonpolar
126 VAL CG1 2.6910 nonpolar
126 VAL CG2 6.2185 nonpolar
127 THR N -0.1907 polar
127 THR CA 1.6323 nonpolar
127 THR C 0.0378 nonpolar
127 THR CB -4.9064 nonpolar
127 THR OG1 -24.8802 polar
127 THR CG2 29.6057 nonpolar
128 ASP N -1.8818 polar
128 ASP CA -1.5216 nonpolar
128 ASP C 0.1302 nonpolar
128 ASP O 1.8806 polar
128 ASP CB 4.8524 nonpolar
128 ASP CG 5.8015 nonpolar
128 ASP OD1 0.2564 polar
128 ASP OD2 7.3812 polar
129 GLU N 0.0796 polar
129 GLU CA 0.0034 nonpolar
129 GLU C 0.5782 nonpolar
129 GLU O 2.1408 polar
129 GLU CB -1.0710 nonpolar
129 GLU CG -1.0230 nonpolar
129 GLU CD -0.0409 nonpolar
129 GLU OE1 -3.6535 polar
129 GLU OE2 21.1747 polar
130 GLU N -0.4971 polar
130 GLU CA -1.3931 nonpolar
130 GLU O 0.4328 polar
130 GLU CB 3.8322 nonpolar
130 GLU CG 14.1546 nonpolar
130 GLU CD 7.9800 nonpolar
130 GLU OE1 3.9822 polar
130 GLU OE2 23.3312 polar
131 ILE CB 2.0232 nonpolar
131 ILE CG1 1.0966 nonpolar
131 ILE CG2 3.4565 nonpolar
131 ILE CD1 -0.4147 nonpolar
132 GLU N 0.3574 polar
132 GLU CA 2.7863 nonpolar
132 GLU C -0.0664 nonpolar
132 GLU O -1.3347 polar
132 GLU CB -0.7447 nonpolar
132 GLU CG 0.5042 nonpolar
132 GLU CD 3.3378 nonpolar
132 GLU OE1 -3.3541 polar
132 GLU OE2 21.9704 polar
133 SER N 0.4789 polar
133 SER CA 2.3331 nonpolar
133 SER C 0.3542 nonpolar
133 SER O 0.5914 polar
133 SER CB 17.1960 nonpolar
133 SER OG 13.4969 polar
134 LEU CA 0.6453 nonpolar
134 LEU CB 0.0511 nonpolar
134 LEU CG 2.3406 nonpolar
134 LEU CD1 9.3955 nonpolar
134 LEU CD2 46.8234 nonpolar
135 MET C 0.9368 nonpolar
135 MET O 0.0422 polar
135 MET CB 2.0354 nonpolar
135 MET CG 2.7489 nonpolar
135 MET SD -0.7508 nonpolar
135 MET CE 2.4499 nonpolar
136 LYS N 0.6865 polar
136 LYS CA 9.7910 nonpolar
136 LYS C -0.1897 nonpolar
136 LYS O 4.5775 polar
136 LYS CB 7.6076 nonpolar
136 LYS CG -19.2693 nonpolar
136 LYS CD 11.2191 nonpolar
136 LYS CE 2.0195 nonpolar
136 LYS NZ 9.5860 polar
137 ASP N -0.2444 polar
137 ASP CA -5.5246 nonpolar
137 ASP C -0.0820 nonpolar
137 ASP O -3.4976 polar
137 ASP CB -4.3163 nonpolar
137 ASP CG 4.3781 nonpolar
137 ASP OD1 31.4670 polar
137 ASP OD2 1.8929 polar
138 GLY CA -1.9511 nonpolar
138 GLY O -0.2592 polar
139 ASP O -3.3708 polar
139 ASP CB -1.4218 nonpolar
139 ASP OD2 -2.8419 polar
140 LYS CA 0.0432 nonpolar
140 LYS C -0.8641 nonpolar
140 LYS O -4.2318 polar
140 LYS CB 0.1895 nonpolar
140 LYS CG 2.0115 nonpolar
140 LYS CD 7.8016 nonpolar
140 LYS CE -13.0355 nonpolar
140 LYS NZ -3.6304 polar
141 ASN N 0.1299 polar
141 ASN CA -2.5842 nonpolar
141 ASN C 0.2722 nonpolar
141 ASN O -1.0831 polar
141 ASN CB 0.9736 nonpolar
141 ASN CG -1.5213 nonpolar
141 ASN OD1 0.1827 polar
141 ASN ND2 19.9876 polar
142 ASN CA 0.8891 nonpolar
142 ASN C -0.0205 nonpolar
142 ASN O 6.9449 polar
142 ASN CB -0.8012 nonpolar
142 ASN CG 0.4104 nonpolar
142 ASN OD1 -1.3337 polar
142 ASN ND2 14.3022 polar
143 ASP CA -4.8718 nonpolar
143 ASP C 1.5077 nonpolar
143 ASP O 1.2376 polar
143 ASP CB 10.8490 nonpolar
143 ASP CG 0.0398 nonpolar
143 ASP OD1 0.4471 polar
143 ASP OD2 18.4702 polar
144 GLY N 2.2476 polar
144 GLY CA -2.7068 nonpolar
144 GLY C -1.3288 nonpolar
144 GLY O -7.7428 polar
145 ARG C 0.8384 nonpolar
145 ARG O 0.3468 polar
145 ARG CB 3.6249 nonpolar
145 ARG CG -6.6146 nonpolar
145 ARG CD -4.9830 nonpolar
145 ARG NE 6.6504 polar
145 ARG CZ 4.0591 nonpolar
145 ARG NH1 -0.9222 polar
145 ARG NH2 25.9277 polar
146 ILE CG2 -1.0055 nonpolar
146 ILE CD1 -0.1046 nonpolar
147 ASP N 0.1543 polar
147 ASP CB 10.6979 nonpolar
147 ASP CG -6.2140 nonpolar
147 ASP OD1 -3.4369 polar
147 ASP OD2 24.9831 polar
148 PHE N 1.3385 polar
148 PHE CB 4.4909 nonpolar
148 PHE CG 1.1249 nonpolar
148 PHE CD1 1.6995 nonpolar
148 PHE CD2 0.5395 nonpolar
148 PHE CE1 2.8760 nonpolar
148 PHE CE2 0.4426 nonpolar
148 PHE CZ 8.6114 nonpolar
149 ASP N -0.1978 polar
149 ASP CA 0.3241 nonpolar
149 ASP C -1.4241 nonpolar
149 ASP O 0.1827 polar
149 ASP CB -8.7543 nonpolar
149 ASP CG -0.5144 nonpolar
149 ASP OD1 9.0519 polar
149 ASP OD2 -3.6095 polar
150 GLU N 0.0881 polar
150 GLU CA -3.3057 nonpolar
150 GLU O -0.1201 polar
150 GLU CG 3.6251 nonpolar
150 GLU CD 3.6044 nonpolar
150 GLU OE1 2.5436 polar
150 GLU OE2 2.3500 polar
151 PHE CD1 -0.1905 nonpolar
151 PHE CE1 5.6971 nonpolar
151 PHE CZ -0.8158 nonpolar
152 LEU CA -0.0265 nonpolar
152 LEU C -0.3714 nonpolar
152 LEU O 1.2442 polar
152 LEU CB 8.0280 nonpolar
152 LEU CG -2.8737 nonpolar
152 LEU CD1 39.0848 nonpolar
152 LEU CD2 -0.9611 nonpolar
153 LYS CA -0.1442 nonpolar
153 LYS C 0.3409 nonpolar
153 LYS O -0.6757 polar
153 LYS CB -6.4678 nonpolar
153 LYS CG -9.2644 nonpolar
153 LYS CD -0.0150 nonpolar
153 LYS CE 14.2514 nonpolar
153 LYS NZ 13.6500 polar
154 MET N -0.1628 polar
154 MET CA -2.5879 nonpolar
154 MET C 0.0495 nonpolar
154 MET O 18.9392 polar
154 MET CB -0.2690 nonpolar
154 MET SD 0.7375 nonpolar
154 MET CE 16.6826 nonpolar
155 MET CA 1.5707 nonpolar
155 MET C 2.0364 nonpolar
155 MET O 10.1862 polar
155 MET CB 0.2155 nonpolar
155 MET SD 20.5051 nonpolar
155 MET CE 18.3075 nonpolar
156 GLU N 0.0101 polar
156 GLU CA 1.3245 nonpolar
156 GLU C 1.1044 nonpolar
156 GLU O 7.8794 polar
156 GLU CB 4.7577 nonpolar
156 GLU CG 8.1009 nonpolar
156 GLU CD 1.4851 nonpolar
156 GLU OE1 15.3949 polar
156 GLU OE2 -10.4176 polar
157 GLY N 8.6208 polar
157 GLY CA 29.6048 nonpolar
157 GLY C 4.7567 nonpolar
157 GLY O -14.9421 polar
158 VAL N 10.5623 polar
158 VAL CA 4.1784 nonpolar
158 VAL C 5.9834 nonpolar
158 VAL O 7.8860 polar
158 VAL CB 11.0661 nonpolar
158 VAL CG1 21.1851 nonpolar
158 VAL CG2 17.6000 nonpolar
159 GLN N 2.6463 polar
159 GLN CA 10.5023 nonpolar
159 GLN C 8.7921 nonpolar
159 GLN O -0.1041 polar
159 GLN CB -12.7641 nonpolar
159 GLN CG -3.4600 nonpolar
159 GLN CD 4.6145 nonpolar
159 GLN OE1 22.2327 polar
159 GLN NE2 49.6148 polar
159 GLN OXT 22.2356 polar
Section 3a: Amino Acid Differences in ASA(ligand)
**************************************************
ResId Name DASA Polar DASA Nonpolar
Å2 Å2
10 ILE 0.0000 0.2781
13 ARG 43.3747 18.4472
14 ARG 43.6445 49.6545
15 GLN 4.0297 1.0416
16 HIS 3.8988 13.2362
17 LEU 0.6347 73.8348
18 LYS 37.8717 66.5983
19 SER 15.4960 12.4814
20 VAL 0.0000 33.6898
21 MET 0.9773 121.8003
22 LEU 1.6593 119.2323
23 GLN 1.6992 0.0000
24 ILE 0.0000 93.9325
25 ALA 0.0125 47.0197
26 ALA 0.6256 0.8455
28 GLU 39.5263 16.4880
29 LEU 0.0000 70.5753
32 GLU 28.8503 1.3423
Section 3b: Amino Acid Differences in ASA(enzyme)
**************************************************
ResId Name DASA Polar DASA Nonpolar
Å2 Å2
86 ASP 13.7818 1.4004
87 ALA -2.9672 29.6748
88 LYS -12.7721 -0.4414
89 GLY -18.7899 28.4011
90 LYS 9.0145 -8.2247
91 SER 3.8202 -9.9667
92 GLU 32.3644 14.5036
93 GLU 18.4589 -11.1687
94 GLU -4.0956 21.5665
95 LEU 0.0000 27.4953
96 ALA 1.5838 14.6279
97 GLU 1.6882 20.4505
98 CYS 0.4345 29.9662
99 PHE 0.0000 2.7654
100 ARG 77.0785 -9.8502
101 ILE -1.6894 74.0943
102 PHE -0.8557 19.9089
103 ASP -1.4917 -0.9326
104 ARG 35.2340 -16.2398
105 ASN 4.2236 -2.0944
106 ALA 0.7997 3.1725
107 ASP -5.6242 -2.3246
108 GLY 2.7733 -0.2928
109 TYR -18.3122 -0.3445
110 ILE 0.0000 -1.0451
111 ASP 2.5670 5.3966
112 ALA 0.8628 2.6545
113 GLU 22.3726 -1.9101
114 GLU -0.5374 5.2369
115 LEU 0.0000 5.9098
116 ALA 0.4861 7.8352
117 GLU -30.9939 32.6600
118 ILE 0.4065 22.1750
119 PHE -1.7481 39.2209
120 ARG -33.0155 7.9397
121 ALA -1.1323 -9.1618
122 SER 31.0485 34.3823
123 GLY -13.5345 -9.4567
124 GLU 30.5640 4.3296
125 HIS -6.7226 -3.0139
126 VAL 2.0040 8.9650
127 THR -25.0709 26.3694
128 ASP 7.6364 9.2625
129 GLU 19.7416 -1.5533
130 GLU 27.2491 24.5737
131 ILE 0.0000 6.1616
132 GLU 17.6390 5.8172
133 SER 14.5672 19.8833
134 LEU 0.0000 59.2559
135 MET 0.0422 7.4202
136 LYS 14.8500 11.1782
137 ASP 29.6179 -5.5448
138 GLY -0.2592 -1.9511
139 ASP -6.2127 -1.4218
140 LYS -7.8622 -3.8538
141 ASN 19.2171 -2.8597
142 ASN 19.9134 0.4778
143 ASP 20.1549 7.5247
144 GLY -5.4952 -4.0356
145 ARG 32.0027 -3.0752
146 ILE 0.0000 -1.1101
147 ASP 21.7005 4.4839
148 PHE 1.3385 19.7848
149 ASP 5.4273 -10.3687
150 GLU 4.8616 3.9238
151 PHE 0.0000 4.6908
152 LEU 1.2442 42.8801
153 LYS 12.9743 -1.2991
154 MET 18.7764 14.6127
155 MET 10.1862 42.6352
156 GLU 12.8668 16.7726
157 GLY -6.3213 34.3615
158 VAL 18.4483 60.0130
159 GLN 96.6253 7.6848
Section 4a: Calculating DSconf (ligand)
***************************************
ResId Name DASATot DASAsc DSbu->ex DSex->u DSbb DSconf
Å2 Å2 cal/mol.K cal/mol.K cal/mol.K cal/mol.K
3 GLU 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 GLU 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 LYS 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 ARG 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 ASN 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 ARG 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 ALA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 ILE 0.2781 0.2781 0.0035 0.0000 0.0000 -0.0035
11 THR 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 ALA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 ARG 61.8219 61.8219 2.2426 0.0000 0.0000 -2.2426
14 ARG 93.2990 92.8353 3.3676 0.0000 0.0000 -3.3676
15 GLN 5.0713 1.0416 0.0363 0.0000 0.0000 -0.0363
16 HIS 17.1350 17.1350 0.3904 0.0000 0.0000 -0.3904
17 LEU 74.4695 73.8348 0.8785 0.0000 0.0000 -0.8785
18 LYS 104.4700 102.1705 3.5851 0.0000 0.0000 -3.5851
19 SER 27.9774 26.1766 1.2041 0.0000 0.0000 -1.2041
20 VAL 33.6898 33.6898 0.0346 0.0000 0.0000 -0.0346
21 MET 122.7776 120.4693 3.4258 0.0000 0.0000 -3.4258
22 LEU 120.8916 119.2323 1.4186 0.0000 0.0000 -1.4186
23 GLN 1.6992 1.6992 0.0592 0.0000 0.0000 -0.0592
24 ILE 93.9325 93.9325 1.1674 0.0000 0.0000 -1.1674
25 ALA 47.0322 47.0197 0.0000 0.0000 0.0000 0.0000
26 ALA 1.4711 0.8455 0.0000 0.0000 0.0000 0.0000
27 THR 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
28 GLU 56.0143 56.0143 1.4328 0.0000 0.0000 -1.4328
29 LEU 70.5753 70.5753 0.8397 0.0000 0.0000 -0.8397
30 GLU 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
31 LYS 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
32 GLU 30.1926 30.1926 0.7723 0.0000 0.0000 -0.7723
33 GLU 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Section 4b: Calculating DSconf (enzyme)
***************************************
ResId Name DASATot DASAsc DSbu->ex DSex->u DSbb DSconf
Å2 Å2 cal/mol.K cal/mol.K cal/mol.K cal/mol.K
86 ASP 15.1822 -0.0626 -0.0012 0.0000 0.0000 0.0012
87 ALA 26.7076 26.3309 0.0000 0.0000 0.0000 0.0000
88 LYS -13.2135 -38.6257 -1.3554 0.0000 0.0000 1.3554
89 GLY 9.6112 29.8500 0.0000 0.0000 0.0000 0.0000
90 LYS 0.7898 -16.9733 -0.5956 0.0000 0.0000 0.5956
91 SER -6.1465 -5.7657 -0.2652 0.0000 0.0000 0.2652
92 GLU 46.8680 43.2014 1.1051 0.0000 0.0000 -1.1051
93 GLU 7.2902 6.6244 0.1695 0.0000 0.0000 -0.1695
94 GLU 17.4709 15.5090 0.3967 0.0000 0.0000 -0.3967
95 LEU 27.4953 27.4953 0.3271 0.0000 0.0000 -0.3271
96 ALA 16.2117 14.3112 0.0000 0.0000 0.0000 0.0000
97 GLU 22.1387 21.6898 0.5548 0.0000 0.0000 -0.5548
98 CYS 30.4007 29.9662 1.0229 0.0000 0.0000 -1.0229
99 PHE 2.7654 2.7654 0.0221 0.0000 0.0000 -0.0221
100 ARG 67.2283 76.4324 2.7726 0.0000 0.0000 -2.7726
101 ILE 72.4049 74.0943 0.9209 0.0000 0.0000 -0.9209
102 PHE 19.0532 19.9089 0.1593 0.0000 0.0000 -0.1593
103 ASP -2.4243 1.0679 0.0201 0.0000 0.0000 -0.0201
104 ARG 18.9942 28.4686 1.0327 0.0000 0.0000 -1.0327
105 ASN 2.1292 6.6049 0.1923 0.0000 0.0000 -0.1923
106 ALA 3.9722 3.7148 0.0000 0.0000 0.0000 0.0000
107 ASP -7.9488 -10.8886 -0.2054 0.0000 0.0000 0.2054
108 GLY 2.4805 -1.3606 0.0000 0.0000 0.0000 0.0000
109 TYR -18.6567 -18.6475 -0.2772 0.0000 0.0000 0.2772
110 ILE -1.0451 -1.0451 -0.0130 0.0000 0.0000 0.0130
111 ASP 7.9636 7.9636 0.1503 0.0000 0.0000 -0.1503
112 ALA 3.5173 2.8734 0.0000 0.0000 0.0000 0.0000
113 GLU 20.4625 17.7233 0.4534 0.0000 0.0000 -0.4534
114 GLU 4.6995 6.0340 0.1543 0.0000 0.0000 -0.1543
115 LEU 5.9098 5.9098 0.0703 0.0000 0.0000 -0.0703
116 ALA 8.3213 6.9631 0.0000 0.0000 0.0000 0.0000
117 GLU 1.6661 13.2793 0.3397 0.0000 0.0000 -0.3397
118 ILE 22.5815 22.1750 0.2756 0.0000 0.0000 -0.2756
119 PHE 37.4728 41.0268 0.3282 0.0000 0.0000 -0.3282
120 ARG -25.0758 -6.7986 -0.2466 0.0000 0.0000 0.2466
121 ALA -10.2941 -8.9875 -0.0000 0.0000 0.0000 0.0000
122 SER 65.4308 42.5703 1.9582 0.0000 0.0000 -1.9582
123 GLY -22.9912 -10.3994 0.0000 0.0000 0.0000 0.0000
124 GLU 34.8936 48.6671 1.2449 0.0000 0.0000 -1.2449
125 HIS -9.7365 -8.8087 -0.2007 0.0000 0.0000 0.2007
126 VAL 10.9690 8.9650 0.0092 0.0000 0.0000 -0.0092
127 THR 1.2985 1.4514 0.0471 0.0000 0.0000 -0.0471
128 ASP 16.8989 16.7699 0.3164 0.0000 0.0000 -0.3164
129 GLU 18.1883 15.3897 0.3937 0.0000 0.0000 -0.3937
130 GLU 51.8228 51.8871 1.3273 0.0000 0.0000 -1.3273
131 ILE 6.1616 6.1616 0.0766 0.0000 0.0000 -0.0766
132 GLU 23.4562 24.4999 0.6267 0.0000 0.0000 -0.6267
133 SER 34.4505 33.0260 1.5192 0.0000 0.0000 -1.5192
134 LEU 59.2559 59.2559 0.7050 0.0000 0.0000 -0.7050
135 MET 7.4624 6.4834 0.1844 0.0000 0.0000 -0.1844
136 LYS 26.0282 20.9539 0.7353 0.0000 0.0000 -0.7353
137 ASP 24.0731 27.8971 0.5264 0.0000 0.0000 -0.5264
138 GLY -2.2103 -1.9511 0.0000 0.0000 0.0000 0.0000
139 ASP -7.6345 -4.2637 -0.0804 0.0000 0.0000 0.0804
140 LYS -11.7160 -6.6201 -0.2323 0.0000 0.0000 0.2323
141 ASN 16.3574 17.0384 0.4961 0.0000 0.0000 -0.4961
142 ASN 20.3912 13.4668 0.3921 0.0000 0.0000 -0.3921
143 ASP 27.6796 24.9343 0.4705 0.0000 0.0000 -0.4705
144 GLY -9.5308 -2.7068 0.0000 0.0000 0.0000 0.0000
145 ARG 28.9275 27.7423 1.0064 0.0000 0.0000 -1.0064
146 ILE -1.1101 -1.1101 -0.0138 0.0000 0.0000 0.0138
147 ASP 26.1844 26.0301 0.4911 0.0000 0.0000 -0.4911
148 PHE 21.1233 19.7848 0.1583 0.0000 0.0000 -0.1583
149 ASP -4.9414 -3.5022 -0.0661 0.0000 0.0000 0.0661
150 GLU 8.7854 8.8174 0.2255 0.0000 0.0000 -0.2255
151 PHE 4.6908 4.6908 0.0375 0.0000 0.0000 -0.0375
152 LEU 44.1243 43.2515 0.5146 0.0000 0.0000 -0.5146
153 LYS 11.6752 12.0100 0.4214 0.0000 0.0000 -0.4214
154 MET 33.3891 14.5632 0.4141 0.0000 0.0000 -0.4141
155 MET 52.8214 40.5988 1.1545 0.0000 0.0000 -1.1545
156 GLU 29.6394 20.6455 0.5281 0.0000 0.0000 -0.5281
157 GLY 28.0402 29.6048 0.0000 0.0000 0.0000 0.0000
158 VAL 78.4613 54.0296 0.0554 0.0000 0.0000 -0.0554
159 GLN 104.3101 92.9758 3.2412 0.0000 0.0000 -3.2412
Section 5a: Calculating Thermodynamic Values per Residue (ligand)
*****************************************************************
ResId Name DCpbind DHbind TDSsol TDSconf TDSbind DGbind
kcal/mol.K kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol
3 GLU 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 GLU 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 LYS 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 ARG 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 ASN 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 ARG 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 ALA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 ILE -0.0001 0.0067 0.0096 -0.0010 -0.0174 0.0241
11 THR 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 ALA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 ARG 0.0030 -1.3104 0.2404 -0.6686 -0.4542 -0.8562
14 ARG -0.0110 -0.5665 1.3099 -1.0041 0.2799 -0.8464
15 GLN 0.0006 -0.1380 -0.0008 -0.0108 -0.0375 -0.1005
16 HIS -0.0049 0.1623 0.4193 -0.1164 0.2770 -0.1147
17 LEU -0.0331 1.7604 2.5306 -0.2619 2.2428 -0.4824
18 LYS -0.0201 0.0772 1.9443 -1.0689 0.8495 -0.7723
19 SER -0.0016 -0.3257 0.2882 -0.3590 -0.0967 -0.2290
20 VAL -0.0152 0.8150 1.1573 -0.0103 1.1211 -0.3061
21 MET -0.0546 2.9068 4.1752 -1.0214 3.1278 -0.2211
22 LEU -0.0532 2.8170 4.0808 -0.4230 3.6319 -0.8149
23 GLN 0.0004 -0.0688 -0.0154 -0.0177 -0.0590 -0.0098
24 ILE -0.0423 2.2722 3.2267 -0.3481 2.8527 -0.5805
25 ALA -0.0212 1.1369 1.6151 0.0000 1.5892 -0.4523
26 ALA -0.0002 -0.0049 0.0234 0.0000 -0.0026 -0.0023
27 THR 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
28 GLU 0.0029 -1.2020 0.2080 -0.4272 -0.2452 -0.9568
29 LEU -0.0318 1.7072 2.4244 -0.2504 2.1481 -0.4409
30 GLU 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
31 LYS 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
32 GLU 0.0069 -1.1360 -0.2155 -0.2303 -0.4717 -0.6643
33 GLU 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Section 5b: Calculating Thermodynamic Values per Residue (enzyme)
*****************************************************************
ResId Name DCpbind DHbind TDSsol TDSconf TDSbind DGbind
kcal/mol.K kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol
86 ASP 0.0030 -0.5243 -0.0769 0.0004 -0.1024 -0.4218
87 ALA -0.0141 0.8380 1.0463 0.0000 1.0204 -0.1824
88 LYS -0.0031 0.5066 0.1007 0.4041 0.4788 0.0278
89 GLY -0.0177 1.4480 1.1460 0.0000 1.1201 0.3279
90 LYS 0.0060 -0.5640 -0.3643 0.1776 -0.2126 -0.3514
91 SER 0.0055 -0.3958 -0.3770 0.0791 -0.3239 -0.0719
92 GLU 0.0019 -0.9599 0.2047 -0.3295 -0.1507 -0.8092
93 GLU 0.0098 -1.0178 -0.5511 -0.0505 -0.6275 -0.3903
94 GLU -0.0108 0.6876 0.7780 -0.1183 0.6338 0.0538
95 LEU -0.0124 0.6651 0.9445 -0.0975 0.8211 -0.1559
96 ALA -0.0062 0.2897 0.4881 0.0000 0.4622 -0.1725
97 GLU -0.0088 0.4263 0.6872 -0.1654 0.4959 -0.0695
98 CYS -0.0134 0.7073 1.0255 -0.3050 0.6946 0.0127
99 PHE -0.0012 0.0669 0.0950 -0.0066 0.0625 0.0044
100 ARG 0.0245 -3.3600 -1.0373 -0.8267 -1.8899 -1.4700
101 ILE -0.0338 1.8608 2.5606 -0.2746 2.2601 -0.3993
102 PHE -0.0092 0.5163 0.6917 -0.0475 0.6183 -0.1020
103 ASP 0.0000 0.0379 -0.0185 -0.0060 -0.0504 0.0883
104 ARG 0.0165 -1.8198 -0.8774 -0.3079 -1.2112 -0.6086
105 ASN 0.0020 -0.2217 -0.1102 -0.0573 -0.1935 -0.0282
106 ALA -0.0012 0.0444 0.1017 0.0000 0.0758 -0.0314
107 ASP -0.0004 0.1715 -0.0289 0.0613 0.0065 0.1651
108 GLY 0.0009 -0.1194 -0.0352 0.0000 -0.0611 -0.0583
109 TYR -0.0046 0.7333 0.1542 0.0827 0.2110 0.5224
110 ILE 0.0005 -0.0253 -0.0359 0.0039 -0.0580 0.0327
111 ASP -0.0018 0.0266 0.1621 -0.0448 0.0914 -0.0648
112 ALA -0.0010 0.0293 0.0834 0.0000 0.0574 -0.0282
113 GLU 0.0067 -0.9523 -0.2685 -0.1352 -0.4296 -0.5227
114 GLU -0.0025 0.1484 0.1848 -0.0460 0.1128 0.0356
115 LEU -0.0027 0.1430 0.2030 -0.0210 0.1561 -0.0132
116 ALA -0.0034 0.1698 0.2647 0.0000 0.2388 -0.0690
117 GLU -0.0228 2.0453 1.4030 -0.1013 1.2758 0.7695
118 ILE -0.0099 0.5199 0.7581 -0.0822 0.6500 -0.1300
119 PHE -0.0181 1.0196 1.3632 -0.0979 1.2394 -0.2198
120 ARG -0.0122 1.5292 0.5721 0.0735 0.6197 0.9094
121 ALA 0.0038 -0.1758 -0.3045 0.0000 -0.3304 0.1546
122 SER -0.0074 -0.4258 0.8995 -0.5838 0.2898 -0.7155
123 GLY 0.0007 0.3194 -0.2021 0.0000 -0.2280 0.5474
124 GLU 0.0060 -1.1331 -0.1284 -0.3712 -0.5255 -0.6076
125 HIS -0.0004 0.1994 -0.0426 0.0598 -0.0087 0.2080
126 VAL -0.0035 0.1357 0.2898 -0.0027 0.2611 -0.1254
127 THR -0.0184 1.6532 1.1332 -0.0140 1.0932 0.5600
128 ASP -0.0022 -0.0852 0.2489 -0.0943 0.1287 -0.2139
129 GLU 0.0058 -0.8371 -0.2324 -0.1174 -0.3757 -0.4614
130 GLU -0.0040 -0.5092 0.5970 -0.3957 0.1754 -0.6845
131 ILE -0.0028 0.1490 0.2117 -0.0228 0.1629 -0.0139
132 GLU 0.0020 -0.5737 0.0399 -0.1869 -0.1729 -0.4008
133 SER -0.0052 -0.1090 0.5509 -0.4529 0.0721 -0.1810
134 LEU -0.0267 1.4334 2.0355 -0.2102 1.7994 -0.3660
135 MET -0.0033 0.1778 0.2545 -0.0550 0.1736 0.0042
136 LYS -0.0012 -0.3310 0.2493 -0.2192 0.0042 -0.3352
137 ASP 0.0102 -1.3337 -0.4591 -0.1569 -0.6419 -0.6917
138 GLY 0.0008 -0.0367 -0.0647 0.0000 -0.0906 0.0539
139 ASP -0.0010 0.2172 0.0075 0.0240 0.0056 0.2117
140 LYS -0.0003 0.2252 -0.0611 0.0693 -0.0178 0.2430
141 ASN 0.0063 -0.8475 -0.2725 -0.1479 -0.4463 -0.4011
142 ASN 0.0050 -0.7949 -0.1642 -0.1169 -0.3070 -0.4879
143 ASP 0.0019 -0.6343 0.0757 -0.1403 -0.0905 -0.5438
144 GLY 0.0004 0.1249 -0.0888 0.0000 -0.1147 0.2397
145 ARG 0.0097 -1.3705 -0.3958 -0.3000 -0.7218 -0.6487
146 ILE 0.0005 -0.0269 -0.0381 0.0041 -0.0599 0.0331
147 ASP 0.0036 -0.7704 -0.0428 -0.1464 -0.2151 -0.5553
148 PHE -0.0086 0.4244 0.6675 -0.0472 0.5944 -0.1700
149 ASP 0.0061 -0.4706 -0.4054 0.0197 -0.4116 -0.0590
150 GLU -0.0005 -0.1020 0.0907 -0.0672 -0.0025 -0.0995
151 PHE -0.0021 0.1135 0.1611 -0.0112 0.1240 -0.0106
152 LEU -0.0190 0.9869 1.4617 -0.1534 1.2824 -0.2955
153 LYS 0.0040 -0.5569 -0.1623 -0.1256 -0.3139 -0.2430
154 MET -0.0017 -0.4070 0.3317 -0.1235 0.1823 -0.5893
155 MET -0.0165 0.6188 1.3722 -0.3442 1.0021 -0.3833
156 GLU -0.0042 -0.1154 0.4595 -0.1575 0.2761 -0.3915
157 GLY -0.0171 1.0872 1.2377 0.0000 1.2118 -0.1246
158 VAL -0.0222 0.7046 1.8943 -0.0165 1.8518 -1.1472
159 GLN 0.0217 -3.7274 -0.6122 -0.9664 -1.6045 -2.1229