FMO DATABASE

FMODB ID: 94G32

Calculation Name: 3SWH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SWH

Chain ID: A

ChEMBL ID:

UniProt ID: Q62768

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	295
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4104289.970955
FMO2-HF: Nuclear repulsion	3984524.067054
FMO2-HF: Total energy	-119765.903901
FMO2-MP2: Total energy	-120110.80183

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1156:ALA)

Summations of interaction energy for fragment #1(A:1156:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.536	-4.235	5.056	-3.14	-5.217	0.006

Interaction energy analysis for fragmet #1(A:1156:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1158	PHE	0	0.017	-0.001	2.677	-5.245	-1.975	1.332	-1.781	-2.822	0.012
4	A	1159	GLU	-1	-0.851	-0.925	3.535	-2.330	-1.820	0.001	-0.123	-0.387	0.000
5	A	1160	PRO	0	0.024	0.000	5.159	0.349	0.469	-0.001	-0.013	-0.106	0.000
6	A	1161	PHE	0	-0.036	-0.008	7.680	0.174	0.174	0.000	0.000	0.000	0.000
7	A	1162	VAL	0	0.029	0.021	7.223	0.028	0.028	0.000	0.000	0.000	0.000
8	A	1163	ILE	0	-0.011	-0.011	9.008	0.019	0.019	0.000	0.000	0.000	0.000
9	A	1164	GLN	0	0.000	-0.004	11.224	0.088	0.088	0.000	0.000	0.000	0.000
10	A	1165	TRP	0	0.009	0.004	10.697	0.057	0.057	0.000	0.000	0.000	0.000
11	A	1166	LEU	0	-0.037	-0.017	11.490	0.011	0.011	0.000	0.000	0.000	0.000
12	A	1167	ASP	-1	-0.840	-0.906	14.972	-0.216	-0.216	0.000	0.000	0.000	0.000
13	A	1168	GLU	-1	-0.918	-0.955	17.332	0.027	0.027	0.000	0.000	0.000	0.000
14	A	1169	ASN	0	-0.026	-0.026	17.492	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	1170	GLU	-1	-0.790	-0.846	19.227	-0.129	-0.129	0.000	0.000	0.000	0.000
16	A	1171	GLU	-1	-0.937	-0.960	21.088	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	1172	VAL	0	0.018	0.004	22.172	0.007	0.007	0.000	0.000	0.000	0.000
18	A	1173	SER	0	-0.030	-0.035	21.873	0.007	0.007	0.000	0.000	0.000	0.000
19	A	1174	ARG	1	0.809	0.894	24.469	0.086	0.086	0.000	0.000	0.000	0.000
20	A	1175	ASP	-1	-0.834	-0.913	26.964	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	1176	PHE	0	-0.067	-0.037	27.231	0.005	0.005	0.000	0.000	0.000	0.000
22	A	1177	LEU	0	-0.017	-0.015	28.641	0.003	0.003	0.000	0.000	0.000	0.000
23	A	1178	HIS	0	-0.013	-0.011	30.463	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	1179	GLY	0	-0.009	0.001	32.351	0.002	0.002	0.000	0.000	0.000	0.000
25	A	1180	ALA	0	-0.044	-0.015	32.155	0.003	0.003	0.000	0.000	0.000	0.000
26	A	1181	LEU	0	0.013	-0.014	34.124	0.001	0.001	0.000	0.000	0.000	0.000
27	A	1182	GLU	-1	-0.799	-0.872	36.285	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	1183	ARG	1	0.818	0.879	33.699	0.006	0.006	0.000	0.000	0.000	0.000
29	A	1184	ASP	-1	-0.672	-0.795	38.163	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	1185	LYS	1	0.835	0.933	40.126	0.021	0.021	0.000	0.000	0.000	0.000
31	A	1186	LYS	1	0.779	0.878	42.135	0.012	0.012	0.000	0.000	0.000	0.000
32	A	1187	ASP	-1	-0.922	-0.952	43.106	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	1188	GLY	0	-0.011	0.004	44.369	0.001	0.001	0.000	0.000	0.000	0.000
34	A	1189	PHE	0	-0.073	-0.047	39.314	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1190	GLN	0	0.041	0.013	43.333	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	1191	GLN	0	-0.050	-0.053	42.887	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	1192	THR	0	-0.037	-0.040	39.364	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1193	SER	0	-0.014	-0.013	42.266	0.002	0.002	0.000	0.000	0.000	0.000
39	A	1194	GLU	-1	-0.837	-0.904	45.137	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	1195	HIS	0	-0.027	-0.021	44.953	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	1196	ALA	0	-0.048	-0.012	40.258	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	1197	LEU	0	0.002	0.007	41.852	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1198	PHE	0	0.045	0.017	37.137	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	1199	SER	0	0.015	0.006	39.588	0.002	0.002	0.000	0.000	0.000	0.000
45	A	1200	CYS	0	-0.042	-0.028	37.475	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	1201	SER	0	0.011	-0.016	34.926	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	1202	VAL	0	-0.017	-0.002	33.128	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	1203	VAL	0	-0.013	-0.010	31.955	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	1204	ASP	-1	-0.799	-0.875	31.186	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	1205	VAL	0	0.024	0.017	28.069	0.001	0.001	0.000	0.000	0.000	0.000
51	A	1206	PHE	0	0.034	0.010	26.881	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	1207	SER	0	-0.021	0.018	26.491	0.001	0.001	0.000	0.000	0.000	0.000
53	A	1208	GLN	0	0.020	-0.004	22.805	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	1209	LEU	0	0.038	0.027	22.698	0.000	0.000	0.000	0.000	0.000	0.000
55	A	1210	ASN	0	-0.035	-0.048	21.572	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	1211	GLN	0	-0.006	0.000	21.584	0.011	0.011	0.000	0.000	0.000	0.000
57	A	1212	SER	0	-0.013	-0.001	18.877	0.014	0.014	0.000	0.000	0.000	0.000
58	A	1213	PHE	0	0.018	0.004	17.080	0.007	0.007	0.000	0.000	0.000	0.000
59	A	1214	GLU	-1	-0.833	-0.913	16.953	0.032	0.032	0.000	0.000	0.000	0.000
60	A	1215	ILE	0	-0.042	-0.021	15.203	0.022	0.022	0.000	0.000	0.000	0.000
61	A	1216	ILE	0	0.002	-0.002	12.151	0.034	0.034	0.000	0.000	0.000	0.000
62	A	1217	LYS	1	0.823	0.915	12.278	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	1218	LYS	1	0.871	0.924	13.660	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	1219	LEU	0	-0.056	0.003	8.673	0.081	0.081	0.000	0.000	0.000	0.000
65	A	1220	GLU	-1	-0.946	-0.974	9.470	0.144	0.144	0.000	0.000	0.000	0.000
66	A	1221	CYS	0	-0.044	-0.022	4.842	0.289	0.289	0.000	0.000	0.000	0.000
67	A	1222	PRO	0	-0.015	-0.007	5.504	-0.145	-0.145	0.000	0.000	0.000	0.000
68	A	1223	ASP	-1	-0.840	-0.923	4.652	-1.806	-1.688	-0.001	-0.008	-0.109	0.000
69	A	1224	PRO	0	0.035	0.006	6.589	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	1225	GLN	0	0.001	0.009	7.615	0.146	0.146	0.000	0.000	0.000	0.000
71	A	1226	ILE	0	0.020	0.020	2.001	-0.565	-1.282	3.725	-1.215	-1.793	-0.006
72	A	1227	VAL	0	0.004	0.006	6.251	0.268	0.268	0.000	0.000	0.000	0.000
73	A	1228	GLY	0	0.016	0.004	9.005	0.117	0.117	0.000	0.000	0.000	0.000
74	A	1229	HIS	0	0.030	0.013	8.654	0.211	0.211	0.000	0.000	0.000	0.000
75	A	1230	TYR	0	0.011	-0.003	5.870	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	1231	MET	0	0.014	0.008	10.847	0.094	0.094	0.000	0.000	0.000	0.000
77	A	1232	ARG	1	0.754	0.866	11.421	0.632	0.632	0.000	0.000	0.000	0.000
78	A	1233	ARG	1	0.783	0.864	13.288	0.254	0.254	0.000	0.000	0.000	0.000
79	A	1234	PHE	0	0.010	0.001	14.874	0.046	0.046	0.000	0.000	0.000	0.000
80	A	1235	ALA	0	0.010	0.004	16.731	0.031	0.031	0.000	0.000	0.000	0.000
81	A	1236	LYS	1	0.849	0.920	18.049	0.272	0.272	0.000	0.000	0.000	0.000
82	A	1237	THR	0	0.037	0.038	18.711	0.008	0.008	0.000	0.000	0.000	0.000
83	A	1238	ILE	0	0.015	0.003	20.630	0.017	0.017	0.000	0.000	0.000	0.000
84	A	1239	SER	0	0.025	-0.001	22.906	0.012	0.012	0.000	0.000	0.000	0.000
85	A	1240	ASN	0	-0.068	-0.052	23.350	0.013	0.013	0.000	0.000	0.000	0.000
86	A	1241	VAL	0	0.002	0.013	24.436	0.010	0.010	0.000	0.000	0.000	0.000
87	A	1242	LEU	0	-0.006	-0.013	26.714	0.008	0.008	0.000	0.000	0.000	0.000
88	A	1243	LEU	0	-0.004	-0.011	28.516	0.005	0.005	0.000	0.000	0.000	0.000
89	A	1244	GLN	0	0.017	0.029	29.647	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	1245	TYR	0	0.007	-0.019	31.006	0.005	0.005	0.000	0.000	0.000	0.000
91	A	1246	ALA	0	0.013	0.005	32.879	0.004	0.004	0.000	0.000	0.000	0.000
92	A	1247	ASP	-1	-0.831	-0.900	34.223	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	1248	ILE	0	-0.021	-0.015	33.855	0.003	0.003	0.000	0.000	0.000	0.000
94	A	1249	VAL	0	-0.004	0.000	37.026	0.003	0.003	0.000	0.000	0.000	0.000
95	A	1250	SER	0	-0.026	-0.042	38.399	0.002	0.002	0.000	0.000	0.000	0.000
96	A	1251	LYS	1	0.743	0.889	37.697	0.047	0.047	0.000	0.000	0.000	0.000
97	A	1252	ASP	-1	-0.788	-0.874	42.154	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	1253	PHE	0	0.003	0.019	43.197	0.002	0.002	0.000	0.000	0.000	0.000
99	A	1254	ALA	0	0.049	0.019	45.080	0.001	0.001	0.000	0.000	0.000	0.000
100	A	1255	SER	0	-0.082	-0.050	47.376	0.002	0.002	0.000	0.000	0.000	0.000
101	A	1256	TYR	0	-0.025	-0.059	43.540	0.002	0.002	0.000	0.000	0.000	0.000
102	A	1257	CYS	0	-0.045	-0.009	48.547	0.000	0.000	0.000	0.000	0.000	0.000
103	A	1258	SER	0	-0.027	0.000	51.097	0.001	0.001	0.000	0.000	0.000	0.000
104	A	1259	LYS	1	0.863	0.917	53.758	0.020	0.020	0.000	0.000	0.000	0.000
105	A	1260	GLU	-1	-0.850	-0.898	55.932	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	1261	LYS	1	0.817	0.875	51.238	0.012	0.012	0.000	0.000	0.000	0.000
107	A	1262	GLU	-1	-0.788	-0.893	51.019	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	1263	LYN	0	0.005	0.028	46.689	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1264	VAL	0	0.031	0.022	45.125	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1265	PRO	0	0.020	0.004	45.181	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	1266	CYS	0	-0.011	-0.002	44.951	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1267	ILE	0	0.014	0.014	41.919	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	1268	LEU	0	-0.011	0.007	40.355	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	1269	MET	0	-0.055	0.001	39.979	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	1270	ASN	0	0.003	-0.018	40.053	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	1271	ASN	0	0.003	-0.006	37.001	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	1272	THR	0	0.019	0.012	35.772	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	1273	GLN	0	0.052	0.031	35.408	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	1274	GLN	0	-0.001	-0.009	34.218	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	1275	LEU	0	-0.018	-0.017	31.168	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	1276	ARG	1	0.880	0.954	30.607	0.055	0.055	0.000	0.000	0.000	0.000
122	A	1277	VAL	0	-0.037	-0.004	31.178	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	1278	GLN	0	0.016	0.004	29.088	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	1279	LEU	0	0.011	0.021	25.401	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	1280	GLU	-1	-0.891	-0.929	26.098	-0.083	-0.083	0.000	0.000	0.000	0.000
126	A	1281	LYS	1	0.930	0.966	26.583	0.025	0.025	0.000	0.000	0.000	0.000
127	A	1282	MET	0	-0.037	-0.017	21.694	0.001	0.001	0.000	0.000	0.000	0.000
128	A	1283	PHE	0	-0.037	-0.017	22.018	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	1284	GLU	-1	-0.934	-0.979	22.247	-0.070	-0.070	0.000	0.000	0.000	0.000
130	A	1285	ALA	0	-0.051	-0.011	21.519	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	1286	MET	0	-0.033	-0.020	17.775	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	1287	GLY	0	0.020	0.014	17.437	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	1288	GLY	0	0.013	0.003	19.625	0.004	0.004	0.000	0.000	0.000	0.000
134	A	1289	LYS	1	0.714	0.829	22.724	0.110	0.110	0.000	0.000	0.000	0.000
135	A	1290	GLU	-1	-0.795	-0.886	18.132	-0.135	-0.135	0.000	0.000	0.000	0.000
136	A	1291	LEU	0	-0.056	0.000	16.663	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	1292	ASP	-1	-0.709	-0.853	14.626	-0.384	-0.384	0.000	0.000	0.000	0.000
138	A	1293	ALA	0	0.015	0.022	16.713	0.031	0.031	0.000	0.000	0.000	0.000
139	A	1294	GLU	-1	-0.843	-0.916	17.593	-0.284	-0.284	0.000	0.000	0.000	0.000
140	A	1295	ALA	0	-0.009	0.007	16.648	0.028	0.028	0.000	0.000	0.000	0.000
141	A	1296	SER	0	-0.025	-0.031	18.762	0.033	0.033	0.000	0.000	0.000	0.000
142	A	1297	GLY	0	-0.005	-0.004	21.649	0.020	0.020	0.000	0.000	0.000	0.000
143	A	1298	THR	0	-0.042	-0.049	21.117	0.016	0.016	0.000	0.000	0.000	0.000
144	A	1299	LEU	0	0.034	0.016	20.500	0.016	0.016	0.000	0.000	0.000	0.000
145	A	1300	LYS	1	0.899	0.960	24.444	0.138	0.138	0.000	0.000	0.000	0.000
146	A	1301	GLU	-1	-0.833	-0.902	27.088	-0.089	-0.089	0.000	0.000	0.000	0.000
147	A	1302	LEU	0	-0.025	0.005	25.493	0.009	0.009	0.000	0.000	0.000	0.000
148	A	1303	GLN	0	-0.006	-0.036	28.581	0.011	0.011	0.000	0.000	0.000	0.000
149	A	1304	VAL	0	-0.037	-0.009	30.817	0.008	0.008	0.000	0.000	0.000	0.000
150	A	1305	LYS	1	0.875	0.916	29.841	0.102	0.102	0.000	0.000	0.000	0.000
151	A	1306	LEU	0	0.029	0.011	30.143	0.006	0.006	0.000	0.000	0.000	0.000
152	A	1307	ASN	0	-0.068	-0.017	34.015	0.007	0.007	0.000	0.000	0.000	0.000
153	A	1308	ASN	0	-0.005	-0.001	36.641	0.004	0.004	0.000	0.000	0.000	0.000
154	A	1309	VAL	0	0.101	0.052	35.969	0.003	0.003	0.000	0.000	0.000	0.000
155	A	1310	LEU	0	-0.015	0.001	38.431	0.004	0.004	0.000	0.000	0.000	0.000
156	A	1311	ASP	-1	-0.830	-0.895	40.133	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	1312	GLU	-1	-0.934	-0.967	40.008	-0.049	-0.049	0.000	0.000	0.000	0.000
158	A	1313	LEU	0	-0.016	-0.008	39.737	0.003	0.003	0.000	0.000	0.000	0.000
159	A	1314	SER	0	-0.010	-0.038	43.781	0.003	0.003	0.000	0.000	0.000	0.000
160	A	1315	HIS	0	-0.048	-0.025	46.162	0.002	0.002	0.000	0.000	0.000	0.000
161	A	1316	VAL	0	0.004	0.015	46.199	0.002	0.002	0.000	0.000	0.000	0.000
162	A	1317	PHE	0	0.022	0.000	47.784	0.002	0.002	0.000	0.000	0.000	0.000
163	A	1318	ALA	0	0.005	0.019	49.525	0.002	0.002	0.000	0.000	0.000	0.000
164	A	1319	THR	0	0.026	-0.007	51.248	0.001	0.001	0.000	0.000	0.000	0.000
165	A	1320	SER	0	-0.076	-0.045	51.989	0.002	0.002	0.000	0.000	0.000	0.000
166	A	1321	PHE	0	0.000	-0.013	52.881	0.001	0.001	0.000	0.000	0.000	0.000
167	A	1322	GLN	0	-0.026	-0.009	56.462	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1323	PRO	0	0.010	-0.007	57.899	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1324	HIS	0	0.049	0.036	60.376	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1325	ILE	0	0.010	0.002	57.999	0.001	0.001	0.000	0.000	0.000	0.000
171	A	1326	GLU	-1	-0.798	-0.895	61.421	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	1327	GLU	-1	-0.927	-0.951	64.198	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	1328	CYS	0	0.007	0.003	64.847	0.001	0.001	0.000	0.000	0.000	0.000
174	A	1329	VAL	0	0.008	-0.024	64.432	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1330	ARG	1	0.799	0.870	67.415	0.016	0.016	0.000	0.000	0.000	0.000
176	A	1331	GLN	0	0.020	0.019	69.860	0.001	0.001	0.000	0.000	0.000	0.000
177	A	1332	MET	0	-0.058	-0.016	67.451	0.000	0.000	0.000	0.000	0.000	0.000
178	A	1333	GLY	0	0.003	-0.001	71.375	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1334	ASP	-1	-0.887	-0.943	73.179	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	1335	ILE	0	-0.029	0.002	73.812	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1336	LEU	0	-0.009	-0.008	73.421	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1337	SER	0	-0.071	-0.042	76.484	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1338	GLN	0	-0.072	-0.052	79.080	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1339	VAL	0	-0.003	0.019	78.440	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1340	LYS	1	0.914	0.966	81.497	0.011	0.011	0.000	0.000	0.000	0.000
186	A	1352	SER	0	-0.049	-0.038	81.643	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1353	VAL	0	0.010	-0.014	76.265	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1354	ALA	0	0.013	0.010	75.311	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1355	GLN	0	0.066	0.033	75.171	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1356	ASP	-1	-0.863	-0.921	76.747	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	1357	ALA	0	-0.014	-0.014	71.962	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1358	ASP	-1	-0.877	-0.938	72.006	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	1359	ASN	0	-0.080	-0.058	72.443	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1360	VAL	0	-0.032	-0.015	71.320	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1361	LEU	0	-0.002	-0.008	66.804	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1362	GLN	0	0.009	0.014	68.436	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1363	PRO	0	-0.028	-0.014	69.078	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1364	ILE	0	-0.002	-0.008	62.614	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1365	MET	0	-0.001	0.004	64.046	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	1366	ASP	-1	-0.855	-0.906	63.286	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	1367	LEU	0	0.007	0.007	57.643	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1368	LEU	0	-0.068	-0.049	59.387	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1369	ASP	-1	-0.856	-0.898	60.424	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	1370	SER	0	0.028	0.001	59.744	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1371	ASN	0	-0.045	-0.032	56.195	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1372	LEU	0	-0.014	-0.006	55.229	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	1373	THR	0	-0.039	-0.023	54.894	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1374	LEU	0	-0.033	-0.010	52.891	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1375	PHE	0	0.016	-0.027	50.935	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	1376	ALA	0	-0.030	-0.020	50.161	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	1377	LYS	1	0.849	0.927	50.887	0.011	0.011	0.000	0.000	0.000	0.000
212	A	1378	ILE	0	-0.008	0.003	48.012	0.001	0.001	0.000	0.000	0.000	0.000
213	A	1379	CYS	0	-0.046	0.011	45.932	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1380	GLU	-1	-0.743	-0.871	40.325	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	1381	LYS	1	0.954	0.975	43.758	0.023	0.023	0.000	0.000	0.000	0.000
216	A	1382	THR	0	-0.123	-0.078	39.491	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	1383	VAL	0	0.038	0.024	42.044	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	1384	LEU	0	0.035	0.027	44.245	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1385	LYS	1	0.932	0.956	43.795	0.036	0.036	0.000	0.000	0.000	0.000
220	A	1386	ARG	1	0.724	0.849	39.465	0.043	0.043	0.000	0.000	0.000	0.000
221	A	1387	VAL	0	0.081	0.028	47.019	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1388	LEU	0	0.010	0.012	49.285	0.001	0.001	0.000	0.000	0.000	0.000
223	A	1389	LYS	1	0.892	0.949	47.200	0.035	0.035	0.000	0.000	0.000	0.000
224	A	1390	GLU	-1	-0.840	-0.904	49.068	-0.031	-0.031	0.000	0.000	0.000	0.000
225	A	1391	LEU	0	0.026	0.016	52.094	0.001	0.001	0.000	0.000	0.000	0.000
226	A	1392	TRP	0	-0.016	-0.018	54.840	0.001	0.001	0.000	0.000	0.000	0.000
227	A	1393	LYS	1	0.809	0.890	53.275	0.029	0.029	0.000	0.000	0.000	0.000
228	A	1394	LEU	0	0.037	0.017	54.384	0.001	0.001	0.000	0.000	0.000	0.000
229	A	1395	VAL	0	0.013	0.025	57.749	0.001	0.001	0.000	0.000	0.000	0.000
230	A	1396	MET	0	-0.028	-0.006	59.552	0.001	0.001	0.000	0.000	0.000	0.000
231	A	1397	ASN	0	0.016	-0.013	58.148	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1398	THR	0	-0.021	-0.012	60.876	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1399	MET	0	-0.004	0.008	63.282	0.001	0.001	0.000	0.000	0.000	0.000
234	A	1400	GLU	-1	-0.814	-0.881	62.751	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	1401	ARG	1	0.826	0.895	61.355	0.022	0.022	0.000	0.000	0.000	0.000
236	A	1402	THR	0	0.020	0.025	66.453	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1403	ILE	0	-0.028	-0.011	68.807	0.001	0.001	0.000	0.000	0.000	0.000
238	A	1404	VAL	0	-0.063	-0.016	69.282	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1405	LEU	0	0.009	0.009	65.812	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1406	PRO	0	0.012	0.009	70.367	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1407	PRO	0	0.036	0.005	71.315	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	1408	GLU	-1	-0.923	-0.956	71.240	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	1409	PHE	0	-0.094	-0.045	67.984	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1453	SER	0	-0.026	-0.038	67.126	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	1454	LYS	1	0.936	0.958	63.174	0.022	0.022	0.000	0.000	0.000	0.000
246	A	1455	LEU	0	-0.038	-0.013	64.175	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1456	LYS	1	0.837	0.937	68.311	0.017	0.017	0.000	0.000	0.000	0.000
248	A	1457	ASP	-1	-0.790	-0.840	71.479	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	1458	HIS	0	-0.057	-0.043	73.847	0.001	0.001	0.000	0.000	0.000	0.000
250	A	1469	PRO	0	0.099	0.036	77.630	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1470	LYS	1	0.927	0.955	78.583	0.011	0.011	0.000	0.000	0.000	0.000
252	A	1471	GLN	0	-0.005	-0.010	77.150	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1472	CYS	0	0.018	0.024	74.085	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1473	ALA	0	0.010	-0.002	73.739	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1474	VAL	0	0.012	0.010	74.030	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1475	VAL	0	0.024	0.013	69.308	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1476	GLU	-1	-0.795	-0.859	69.588	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	1477	LEU	0	-0.022	-0.003	69.245	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1478	ALA	0	0.048	0.028	69.176	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1479	LEU	0	0.020	0.010	64.370	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1480	ASP	-1	-0.803	-0.894	64.516	-0.018	-0.018	0.000	0.000	0.000	0.000
262	A	1481	THR	0	0.015	0.000	64.633	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1482	ILE	0	0.025	0.012	61.403	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1483	LYS	1	0.755	0.856	60.454	0.018	0.018	0.000	0.000	0.000	0.000
265	A	1484	GLN	0	-0.052	-0.033	60.054	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	1485	TYR	0	-0.023	-0.023	60.212	0.000	0.000	0.000	0.000	0.000	0.000
267	A	1486	PHE	0	0.029	0.003	55.399	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1487	HIS	0	-0.013	-0.006	55.526	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	1488	ALA	0	0.039	0.031	54.972	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1489	GLY	0	0.010	-0.003	56.155	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1490	GLY	0	-0.091	-0.042	54.771	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1491	VAL	0	-0.046	-0.022	51.030	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	1492	GLY	0	0.043	0.029	50.692	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	1493	LEU	0	-0.068	-0.023	50.816	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	1494	LYS	1	0.970	0.977	50.162	0.028	0.028	0.000	0.000	0.000	0.000
276	A	1495	LYS	1	0.922	0.945	54.521	0.017	0.017	0.000	0.000	0.000	0.000
277	A	1496	THR	0	-0.051	-0.022	54.229	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1497	PHE	0	-0.033	-0.016	51.740	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	1498	LEU	0	0.026	0.019	54.513	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1499	GLU	-1	-0.823	-0.909	57.487	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	1500	LYS	1	0.862	0.928	55.680	0.027	0.027	0.000	0.000	0.000	0.000
282	A	1501	SER	0	0.016	0.042	55.802	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	1502	PRO	0	0.037	0.001	54.567	0.001	0.001	0.000	0.000	0.000	0.000
284	A	1503	ASP	-1	-0.757	-0.856	56.261	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	1504	LEU	0	0.030	0.027	59.312	0.001	0.001	0.000	0.000	0.000	0.000
286	A	1505	GLN	0	-0.052	-0.032	60.256	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1506	SER	0	-0.045	-0.045	61.395	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1507	LEU	0	0.038	0.027	63.251	0.001	0.001	0.000	0.000	0.000	0.000
289	A	1508	ARG	1	0.777	0.840	65.005	0.019	0.019	0.000	0.000	0.000	0.000
290	A	1509	TYR	0	-0.019	0.006	66.217	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1510	ALA	0	0.060	0.034	67.347	0.001	0.001	0.000	0.000	0.000	0.000
292	A	1511	LEU	0	0.007	-0.020	68.524	0.001	0.001	0.000	0.000	0.000	0.000
293	A	1512	SER	0	-0.140	-0.074	70.878	0.001	0.001	0.000	0.000	0.000	0.000
294	A	1513	LEU	0	-0.049	-0.015	70.186	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1514	TYR	0	-0.022	-0.006	70.881	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1156:ALA)