FMO DATABASE

FMODB ID: 39Q6L

Calculation Name: 3SWH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

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	-4100781.907635
FMO2-HF: Nuclear repulsion	3981020.776127
FMO2-HF: Total energy	-119761.131509
FMO2-MP2: Total energy	-120106.688129

3D Structure Molmil

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.
-9.579	-6.377	6.38	-3.654	-5.926	0.004

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 : 0.023 / q_NPA : -0.003

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	0.021	-0.025	2.576	-6.002	-1.833	1.551	-2.193	-3.527	0.012
4	A	1159	GLU	-1	-0.851	-0.924	3.326	-3.717	-3.075	0.009	-0.161	-0.490	0.000
5	A	1160	PRO	0	0.009	-0.002	4.926	0.072	0.221	-0.001	-0.017	-0.130	0.000
6	A	1161	PHE	0	-0.019	0.011	6.347	0.065	0.065	0.000	0.000	0.000	0.000
7	A	1162	VAL	0	0.030	0.023	7.400	-0.084	-0.084	0.000	0.000	0.000	0.000
8	A	1163	ILE	0	0.008	-0.017	8.658	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	1164	GLN	0	-0.016	0.008	11.042	0.022	0.022	0.000	0.000	0.000	0.000
10	A	1165	TRP	0	0.015	0.007	11.126	0.047	0.047	0.000	0.000	0.000	0.000
11	A	1166	LEU	0	-0.059	-0.031	11.199	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	1167	ASP	-1	-0.855	-0.930	14.965	-0.152	-0.152	0.000	0.000	0.000	0.000
13	A	1168	GLU	-1	-0.907	-0.929	17.240	0.058	0.058	0.000	0.000	0.000	0.000
14	A	1169	ASN	0	-0.046	-0.035	17.682	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	1170	GLU	-1	-0.781	-0.821	19.147	-0.091	-0.091	0.000	0.000	0.000	0.000
16	A	1171	GLU	-1	-0.892	-0.949	21.127	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	1172	VAL	0	0.042	0.002	22.072	0.004	0.004	0.000	0.000	0.000	0.000
18	A	1173	SER	0	-0.094	-0.088	21.820	0.001	0.001	0.000	0.000	0.000	0.000
19	A	1174	ARG	1	0.791	0.872	23.939	0.042	0.042	0.000	0.000	0.000	0.000
20	A	1175	ASP	-1	-0.881	-0.922	26.658	0.007	0.007	0.000	0.000	0.000	0.000
21	A	1176	PHE	0	-0.086	-0.051	27.511	0.003	0.003	0.000	0.000	0.000	0.000
22	A	1177	LEU	0	-0.016	-0.012	28.818	0.000	0.000	0.000	0.000	0.000	0.000
23	A	1178	HIS	0	-0.009	-0.016	30.625	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	1179	GLY	0	0.023	0.020	32.634	0.000	0.000	0.000	0.000	0.000	0.000
25	A	1180	ALA	0	-0.051	-0.022	32.380	0.002	0.002	0.000	0.000	0.000	0.000
26	A	1181	LEU	0	0.018	-0.010	34.324	0.000	0.000	0.000	0.000	0.000	0.000
27	A	1182	GLU	-1	-0.919	-0.940	36.521	0.000	0.000	0.000	0.000	0.000	0.000
28	A	1183	ARG	1	0.835	0.907	33.345	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	1184	ASP	-1	-0.687	-0.782	38.458	0.003	0.003	0.000	0.000	0.000	0.000
30	A	1185	LYS	1	0.929	0.973	40.253	0.002	0.002	0.000	0.000	0.000	0.000
31	A	1186	LYS	1	0.770	0.883	42.291	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	1187	ASP	-1	-0.901	-0.945	43.333	0.011	0.011	0.000	0.000	0.000	0.000
33	A	1188	GLY	0	-0.052	-0.011	45.008	0.000	0.000	0.000	0.000	0.000	0.000
34	A	1189	PHE	0	-0.064	-0.024	39.552	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1190	GLN	0	0.019	0.007	43.842	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	1191	GLN	0	-0.010	-0.027	43.208	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	1192	THR	0	-0.028	-0.014	40.033	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1193	SER	0	-0.026	-0.008	42.606	0.001	0.001	0.000	0.000	0.000	0.000
39	A	1194	GLU	-1	-0.939	-0.964	45.310	0.001	0.001	0.000	0.000	0.000	0.000
40	A	1195	HIS	0	-0.002	-0.025	44.747	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	1196	ALA	0	-0.078	-0.025	40.367	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	1197	LEU	0	0.020	0.012	41.935	0.001	0.001	0.000	0.000	0.000	0.000
43	A	1198	PHE	0	0.030	0.019	37.250	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	1199	SER	0	0.062	0.028	39.623	0.001	0.001	0.000	0.000	0.000	0.000
45	A	1200	CYS	0	0.032	0.003	37.079	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	1201	SER	0	-0.085	-0.097	35.441	0.001	0.001	0.000	0.000	0.000	0.000
47	A	1202	VAL	0	-0.049	-0.023	33.189	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	1203	VAL	0	-0.055	-0.032	32.494	0.000	0.000	0.000	0.000	0.000	0.000
49	A	1204	ASP	-1	-0.857	-0.932	31.172	0.024	0.024	0.000	0.000	0.000	0.000
50	A	1205	VAL	0	0.029	0.011	28.024	0.004	0.004	0.000	0.000	0.000	0.000
51	A	1206	PHE	0	0.055	0.016	26.677	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	1207	SER	0	-0.016	0.000	26.303	0.005	0.005	0.000	0.000	0.000	0.000
53	A	1208	GLN	0	0.008	0.014	23.262	0.003	0.003	0.000	0.000	0.000	0.000
54	A	1209	LEU	0	0.053	0.023	22.703	0.008	0.008	0.000	0.000	0.000	0.000
55	A	1210	ASN	0	0.002	-0.011	21.732	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	1211	GLN	0	-0.014	0.005	21.738	0.020	0.020	0.000	0.000	0.000	0.000
57	A	1212	SER	0	-0.016	0.002	18.920	0.019	0.019	0.000	0.000	0.000	0.000
58	A	1213	PHE	0	0.027	-0.004	16.863	0.024	0.024	0.000	0.000	0.000	0.000
59	A	1214	GLU	-1	-0.894	-0.954	17.027	0.104	0.104	0.000	0.000	0.000	0.000
60	A	1215	ILE	0	-0.045	-0.037	15.505	0.026	0.026	0.000	0.000	0.000	0.000
61	A	1216	ILE	0	0.018	0.020	12.162	0.054	0.054	0.000	0.000	0.000	0.000
62	A	1217	LYS	1	0.867	0.946	12.418	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	1218	LYS	1	0.869	0.934	13.544	-0.131	-0.131	0.000	0.000	0.000	0.000
64	A	1219	LEU	0	-0.064	0.012	8.722	0.091	0.091	0.000	0.000	0.000	0.000
65	A	1220	GLU	-1	-0.945	-0.980	10.131	0.286	0.286	0.000	0.000	0.000	0.000
66	A	1221	CYS	0	-0.041	-0.029	5.740	0.302	0.341	-0.001	-0.002	-0.036	0.000
67	A	1222	PRO	0	-0.045	-0.006	5.351	-0.206	-0.206	0.000	0.000	0.000	0.000
68	A	1223	ASP	-1	-0.795	-0.923	4.762	-2.156	-2.079	-0.001	-0.005	-0.070	0.000
69	A	1224	PRO	0	0.020	0.007	6.556	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	1225	GLN	0	-0.028	-0.025	7.665	0.171	0.171	0.000	0.000	0.000	0.000
71	A	1226	ILE	0	0.016	0.019	1.894	0.436	-1.438	4.823	-1.276	-1.673	-0.008
72	A	1227	VAL	0	-0.034	-0.014	5.999	0.337	0.337	0.000	0.000	0.000	0.000
73	A	1228	GLY	0	0.016	0.003	9.056	0.098	0.098	0.000	0.000	0.000	0.000
74	A	1229	HIS	0	0.009	0.010	8.319	0.172	0.172	0.000	0.000	0.000	0.000
75	A	1230	TYR	0	0.033	0.009	5.587	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	1231	MET	0	0.004	0.010	10.803	0.071	0.071	0.000	0.000	0.000	0.000
77	A	1232	ARG	1	0.907	0.965	11.587	0.604	0.604	0.000	0.000	0.000	0.000
78	A	1233	ARG	1	0.783	0.891	13.216	0.174	0.174	0.000	0.000	0.000	0.000
79	A	1234	PHE	0	0.030	-0.011	14.719	0.039	0.039	0.000	0.000	0.000	0.000
80	A	1235	ALA	0	0.008	0.007	16.625	0.022	0.022	0.000	0.000	0.000	0.000
81	A	1236	LYS	1	0.939	0.965	18.049	0.199	0.199	0.000	0.000	0.000	0.000
82	A	1237	THR	0	0.032	0.023	18.726	0.019	0.019	0.000	0.000	0.000	0.000
83	A	1238	ILE	0	0.009	-0.001	20.172	0.010	0.010	0.000	0.000	0.000	0.000
84	A	1239	SER	0	0.003	-0.032	22.957	0.011	0.011	0.000	0.000	0.000	0.000
85	A	1240	ASN	0	0.008	0.002	23.227	0.007	0.007	0.000	0.000	0.000	0.000
86	A	1241	VAL	0	0.009	0.025	24.140	0.007	0.007	0.000	0.000	0.000	0.000
87	A	1242	LEU	0	0.021	0.005	26.770	0.004	0.004	0.000	0.000	0.000	0.000
88	A	1243	LEU	0	-0.007	0.004	28.239	0.003	0.003	0.000	0.000	0.000	0.000
89	A	1244	GLN	0	0.049	0.027	29.500	0.000	0.000	0.000	0.000	0.000	0.000
90	A	1245	TYR	0	0.004	-0.016	31.048	0.004	0.004	0.000	0.000	0.000	0.000
91	A	1246	ALA	0	-0.033	-0.028	32.658	0.002	0.002	0.000	0.000	0.000	0.000
92	A	1247	ASP	-1	-0.900	-0.925	34.065	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	1248	ILE	0	-0.005	-0.006	33.818	0.002	0.002	0.000	0.000	0.000	0.000
94	A	1249	VAL	0	0.000	-0.002	37.113	0.002	0.002	0.000	0.000	0.000	0.000
95	A	1250	SER	0	-0.020	-0.055	38.017	0.001	0.001	0.000	0.000	0.000	0.000
96	A	1251	LYS	1	0.836	0.944	38.612	0.031	0.031	0.000	0.000	0.000	0.000
97	A	1252	ASP	-1	-0.886	-0.945	41.914	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	1253	PHE	0	0.024	0.039	43.184	0.002	0.002	0.000	0.000	0.000	0.000
99	A	1254	ALA	0	0.024	0.000	44.983	0.001	0.001	0.000	0.000	0.000	0.000
100	A	1255	SER	0	-0.102	-0.062	47.006	0.001	0.001	0.000	0.000	0.000	0.000
101	A	1256	TYR	0	0.051	0.001	44.061	0.002	0.002	0.000	0.000	0.000	0.000
102	A	1257	CYS	0	-0.055	-0.001	48.571	0.001	0.001	0.000	0.000	0.000	0.000
103	A	1258	SER	0	0.057	0.034	51.158	0.000	0.000	0.000	0.000	0.000	0.000
104	A	1259	LYS	1	0.904	0.967	54.123	0.012	0.012	0.000	0.000	0.000	0.000
105	A	1260	GLU	-1	-0.986	-1.003	55.727	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	1261	LYS	1	0.888	0.917	52.031	0.001	0.001	0.000	0.000	0.000	0.000
107	A	1262	GLU	-1	-0.787	-0.910	51.503	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	1263	LYN	0	-0.021	0.039	46.860	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1264	VAL	0	0.047	0.022	45.279	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1265	PRO	0	0.045	0.023	45.293	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	1266	CYS	0	0.003	0.006	44.946	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1267	ILE	0	0.050	0.030	41.952	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	1268	LEU	0	0.005	0.009	40.577	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1269	MET	0	-0.057	-0.017	40.057	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	1270	ASN	0	-0.022	-0.037	39.957	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	1271	ASN	0	0.026	-0.002	36.956	0.000	0.000	0.000	0.000	0.000	0.000
117	A	1272	THR	0	-0.017	0.002	35.680	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	1273	GLN	0	0.025	0.029	35.145	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	1274	GLN	0	0.025	0.004	33.972	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	1275	LEU	0	-0.027	-0.028	31.004	0.000	0.000	0.000	0.000	0.000	0.000
121	A	1276	ARG	1	0.882	0.926	30.845	0.039	0.039	0.000	0.000	0.000	0.000
122	A	1277	VAL	0	-0.029	0.008	31.274	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	1278	GLN	0	0.025	0.001	28.981	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	1279	LEU	0	0.048	0.022	25.376	0.000	0.000	0.000	0.000	0.000	0.000
125	A	1280	GLU	-1	-0.954	-0.972	26.101	-0.055	-0.055	0.000	0.000	0.000	0.000
126	A	1281	LYS	1	0.971	0.993	26.990	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	1282	MET	0	-0.081	-0.043	21.305	0.002	0.002	0.000	0.000	0.000	0.000
128	A	1283	PHE	0	-0.105	-0.046	22.181	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	1284	GLU	-1	-0.922	-0.969	22.697	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	1285	ALA	0	-0.042	-0.008	21.124	0.001	0.001	0.000	0.000	0.000	0.000
131	A	1286	MET	0	-0.060	-0.031	17.482	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	1287	GLY	0	0.068	0.039	17.556	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	1288	GLY	0	0.028	0.009	19.727	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	1289	LYS	1	0.857	0.933	22.162	0.096	0.096	0.000	0.000	0.000	0.000
135	A	1290	GLU	-1	-0.978	-0.998	18.641	-0.120	-0.120	0.000	0.000	0.000	0.000
136	A	1291	LEU	0	-0.054	-0.002	16.524	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	1292	ASP	-1	-0.780	-0.904	14.474	-0.393	-0.393	0.000	0.000	0.000	0.000
138	A	1293	ALA	0	0.011	-0.001	16.575	0.034	0.034	0.000	0.000	0.000	0.000
139	A	1294	GLU	-1	-0.920	-0.959	17.085	-0.297	-0.297	0.000	0.000	0.000	0.000
140	A	1295	ALA	0	0.009	0.005	16.370	0.030	0.030	0.000	0.000	0.000	0.000
141	A	1296	SER	0	0.021	0.005	18.426	0.032	0.032	0.000	0.000	0.000	0.000
142	A	1297	GLY	0	-0.011	0.018	21.495	0.020	0.020	0.000	0.000	0.000	0.000
143	A	1298	THR	0	-0.057	-0.043	21.099	0.018	0.018	0.000	0.000	0.000	0.000
144	A	1299	LEU	0	0.039	0.018	20.644	0.015	0.015	0.000	0.000	0.000	0.000
145	A	1300	LYS	1	0.907	0.943	24.373	0.123	0.123	0.000	0.000	0.000	0.000
146	A	1301	GLU	-1	-0.914	-0.951	26.667	-0.083	-0.083	0.000	0.000	0.000	0.000
147	A	1302	LEU	0	-0.005	0.023	25.543	0.007	0.007	0.000	0.000	0.000	0.000
148	A	1303	GLN	0	0.034	0.001	28.472	0.010	0.010	0.000	0.000	0.000	0.000
149	A	1304	VAL	0	-0.026	-0.003	30.856	0.007	0.007	0.000	0.000	0.000	0.000
150	A	1305	LYS	1	0.931	0.960	29.009	0.090	0.090	0.000	0.000	0.000	0.000
151	A	1306	LEU	0	0.007	0.013	30.226	0.005	0.005	0.000	0.000	0.000	0.000
152	A	1307	ASN	0	-0.035	-0.016	34.070	0.008	0.008	0.000	0.000	0.000	0.000
153	A	1308	ASN	0	0.037	0.011	36.536	0.004	0.004	0.000	0.000	0.000	0.000
154	A	1309	VAL	0	0.071	0.052	35.271	0.002	0.002	0.000	0.000	0.000	0.000
155	A	1310	LEU	0	-0.033	-0.017	38.357	0.003	0.003	0.000	0.000	0.000	0.000
156	A	1311	ASP	-1	-0.892	-0.949	40.165	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	1312	GLU	-1	-0.957	-0.961	40.202	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	1313	LEU	0	-0.003	-0.002	39.801	0.002	0.002	0.000	0.000	0.000	0.000
159	A	1314	SER	0	-0.006	-0.019	44.010	0.002	0.002	0.000	0.000	0.000	0.000
160	A	1315	HIS	0	-0.049	-0.015	46.156	0.002	0.002	0.000	0.000	0.000	0.000
161	A	1316	VAL	0	0.003	0.005	46.293	0.002	0.002	0.000	0.000	0.000	0.000
162	A	1317	PHE	0	0.039	0.009	47.677	0.002	0.002	0.000	0.000	0.000	0.000
163	A	1318	ALA	0	-0.020	0.044	49.372	0.002	0.002	0.000	0.000	0.000	0.000
164	A	1319	THR	0	0.009	-0.003	51.234	0.001	0.001	0.000	0.000	0.000	0.000
165	A	1320	SER	0	-0.118	-0.099	51.951	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1321	PHE	0	-0.053	-0.052	52.722	0.001	0.001	0.000	0.000	0.000	0.000
167	A	1322	GLN	0	-0.004	0.001	56.398	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1323	PRO	0	0.009	0.000	57.751	0.000	0.000	0.000	0.000	0.000	0.000
169	A	1324	HIS	0	0.052	0.037	60.238	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1325	ILE	0	0.010	-0.012	57.700	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1326	GLU	-1	-0.927	-0.982	61.898	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	1327	GLU	-1	-0.950	-0.963	64.058	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	1328	CYS	0	-0.013	-0.004	64.951	0.001	0.001	0.000	0.000	0.000	0.000
174	A	1329	VAL	0	0.031	-0.015	64.107	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1330	ARG	1	0.927	0.972	67.236	0.011	0.011	0.000	0.000	0.000	0.000
176	A	1331	GLN	0	0.013	0.003	69.991	0.000	0.000	0.000	0.000	0.000	0.000
177	A	1332	MET	0	-0.068	-0.009	67.646	0.000	0.000	0.000	0.000	0.000	0.000
178	A	1333	GLY	0	0.008	0.005	71.382	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1334	ASP	-1	-0.859	-0.920	73.124	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	1335	ILE	0	0.021	0.084	73.520	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1336	LEU	0	-0.049	-0.029	73.165	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1337	SER	0	-0.145	-0.134	76.354	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1338	GLN	0	-0.061	-0.039	78.857	0.000	0.000	0.000	0.000	0.000	0.000
184	A	1339	VAL	0	-0.022	0.015	79.072	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1340	LYS	1	0.881	0.939	81.701	0.008	0.008	0.000	0.000	0.000	0.000
186	A	1352	SER	0	0.009	-0.003	81.492	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1353	VAL	0	0.049	0.009	76.598	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1354	ALA	0	0.010	-0.016	75.610	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1355	GLN	0	-0.015	0.017	75.443	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1356	ASP	-1	-0.906	-0.961	76.435	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	1357	ALA	0	-0.027	-0.022	72.147	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1358	ASP	-1	-0.852	-0.937	72.084	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	1359	ASN	0	-0.042	-0.030	72.626	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1360	VAL	0	-0.005	-0.004	70.982	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1361	LEU	0	-0.019	-0.006	66.786	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1362	GLN	0	0.029	0.024	68.406	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1363	PRO	0	-0.033	-0.022	68.883	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1364	ILE	0	0.000	-0.001	62.746	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1365	MET	0	-0.018	-0.009	63.864	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1366	ASP	-1	-0.913	-0.938	62.032	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	1367	LEU	0	0.041	0.003	57.401	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1368	LEU	0	-0.098	-0.071	59.779	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1369	ASP	-1	-0.860	-0.917	60.176	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	1370	SER	0	0.058	0.068	59.849	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1371	ASN	0	0.027	0.022	56.355	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1372	LEU	0	-0.034	-0.008	55.090	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1373	THR	0	-0.021	-0.048	54.767	0.000	0.000	0.000	0.000	0.000	0.000
208	A	1374	LEU	0	-0.055	-0.034	53.147	0.001	0.001	0.000	0.000	0.000	0.000
209	A	1375	PHE	0	0.004	-0.026	50.630	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1376	ALA	0	-0.054	-0.020	50.078	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	1377	LYS	1	0.900	0.956	50.484	0.003	0.003	0.000	0.000	0.000	0.000
212	A	1378	ILE	0	0.020	0.008	47.959	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1379	CYS	0	-0.042	0.007	45.956	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1380	GLU	-1	-0.819	-0.901	40.699	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	1381	LYS	1	0.995	0.986	43.308	0.014	0.014	0.000	0.000	0.000	0.000
216	A	1382	THR	0	-0.065	-0.043	40.341	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	1383	VAL	0	0.051	0.029	42.050	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	1384	LEU	0	0.037	0.029	44.345	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1385	LYS	1	0.949	0.968	44.802	0.027	0.027	0.000	0.000	0.000	0.000
220	A	1386	ARG	1	0.803	0.896	39.294	0.033	0.033	0.000	0.000	0.000	0.000
221	A	1387	VAL	0	0.118	0.062	46.709	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1388	LEU	0	-0.012	0.017	49.113	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1389	LYS	1	0.841	0.915	46.940	0.028	0.028	0.000	0.000	0.000	0.000
224	A	1390	GLU	-1	-0.820	-0.904	48.900	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	1391	LEU	0	0.034	0.014	51.701	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1392	TRP	0	-0.035	-0.033	54.645	0.001	0.001	0.000	0.000	0.000	0.000
227	A	1393	LYS	1	0.905	0.969	52.866	0.024	0.024	0.000	0.000	0.000	0.000
228	A	1394	LEU	0	0.041	0.017	54.472	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1395	VAL	0	-0.007	0.021	57.630	0.001	0.001	0.000	0.000	0.000	0.000
230	A	1396	MET	0	-0.017	-0.004	59.284	0.001	0.001	0.000	0.000	0.000	0.000
231	A	1397	ASN	0	-0.033	-0.051	58.008	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1398	THR	0	0.015	-0.004	60.895	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1399	MET	0	0.002	0.011	63.194	0.001	0.001	0.000	0.000	0.000	0.000
234	A	1400	GLU	-1	-0.821	-0.902	63.541	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	1401	ARG	1	0.914	0.949	61.413	0.018	0.018	0.000	0.000	0.000	0.000
236	A	1402	THR	0	0.015	0.014	66.161	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1403	ILE	0	-0.029	-0.019	68.649	0.001	0.001	0.000	0.000	0.000	0.000
238	A	1404	VAL	0	-0.058	-0.002	68.956	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1405	LEU	0	-0.010	0.006	65.788	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1406	PRO	0	0.046	0.028	70.381	0.001	0.001	0.000	0.000	0.000	0.000
241	A	1407	PRO	0	0.087	0.037	71.470	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1408	GLU	-1	-0.948	-0.968	71.641	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	1409	PHE	0	-0.119	-0.072	68.340	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1453	SER	0	-0.022	-0.015	67.029	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	1454	LYS	1	0.908	0.954	62.587	0.018	0.018	0.000	0.000	0.000	0.000
246	A	1455	LEU	0	-0.014	-0.007	63.809	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1456	LYS	1	0.839	0.936	67.966	0.014	0.014	0.000	0.000	0.000	0.000
248	A	1457	ASP	-1	-0.918	-0.925	71.344	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	1458	HIS	0	-0.077	-0.069	73.453	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1469	PRO	0	0.066	0.008	77.323	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1470	LYS	1	0.961	0.978	78.727	0.009	0.009	0.000	0.000	0.000	0.000
252	A	1471	GLN	0	0.049	0.008	77.419	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1472	CYS	0	0.013	0.034	74.001	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1473	ALA	0	0.049	0.013	73.682	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1474	VAL	0	0.039	0.043	73.793	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1475	VAL	0	0.037	0.006	69.126	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1476	GLU	-1	-0.924	-0.974	69.408	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	1477	LEU	0	-0.039	-0.003	69.605	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1478	ALA	0	0.022	0.002	68.819	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1479	LEU	0	-0.002	-0.001	64.752	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1480	ASP	-1	-0.934	-0.965	64.610	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	1481	THR	0	0.035	0.014	64.897	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1482	ILE	0	-0.004	-0.005	61.534	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1483	LYS	1	0.828	0.906	60.468	0.015	0.015	0.000	0.000	0.000	0.000
265	A	1484	GLN	0	-0.029	-0.015	60.046	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	1485	TYR	0	0.050	0.024	60.333	0.000	0.000	0.000	0.000	0.000	0.000
267	A	1486	PHE	0	0.001	0.004	55.390	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1487	HIS	0	-0.011	-0.002	55.571	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	1488	ALA	0	0.050	0.038	55.291	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1489	GLY	0	0.038	0.011	56.080	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1490	GLY	0	-0.102	-0.049	54.853	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1491	VAL	0	-0.048	-0.024	51.453	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	1492	GLY	0	0.010	0.003	51.034	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	1493	LEU	0	-0.087	-0.034	50.811	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	1494	LYS	1	0.976	0.979	49.348	0.023	0.023	0.000	0.000	0.000	0.000
276	A	1495	LYS	1	0.983	0.976	54.288	0.013	0.013	0.000	0.000	0.000	0.000
277	A	1496	THR	0	0.000	0.008	54.045	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1497	PHE	0	-0.051	-0.029	50.437	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	1498	LEU	0	0.033	0.012	54.369	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	1499	GLU	-1	-0.834	-0.923	57.268	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	1500	LYS	1	0.871	0.936	55.197	0.024	0.024	0.000	0.000	0.000	0.000
282	A	1501	SER	0	0.004	0.036	55.733	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	1502	PRO	0	0.059	0.020	54.750	0.001	0.001	0.000	0.000	0.000	0.000
284	A	1503	ASP	-1	-0.766	-0.868	56.051	-0.022	-0.022	0.000	0.000	0.000	0.000
285	A	1504	LEU	0	0.018	0.029	59.102	0.001	0.001	0.000	0.000	0.000	0.000
286	A	1505	GLN	0	-0.074	-0.046	59.721	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1506	SER	0	-0.090	-0.080	61.325	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1507	LEU	0	0.065	0.057	63.099	0.001	0.001	0.000	0.000	0.000	0.000
289	A	1508	ARG	1	0.901	0.934	65.126	0.016	0.016	0.000	0.000	0.000	0.000
290	A	1509	TYR	0	-0.008	0.025	65.877	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1510	ALA	0	0.087	0.097	67.232	0.001	0.001	0.000	0.000	0.000	0.000
292	A	1511	LEU	0	0.009	-0.037	69.023	0.001	0.001	0.000	0.000	0.000	0.000
293	A	1512	SER	0	-0.191	-0.120	70.713	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1513	LEU	0	-0.030	-0.028	70.047	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1514	TYR	0	-0.039	-0.005	70.836	0.001	0.001	0.000	0.000	0.000	0.000

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