FMO DATABASE

FMODB ID: 7G92K

Calculation Name: 4GML-A-Xray372

Preferred Name: CCR4-NOT transcription complex subunit 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4GML

Chain ID: A

ChEMBL ID: CHEMBL4105919

UniProt ID: A5YKK6

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3074241.706997
FMO2-HF: Nuclear repulsion	2978946.550334
FMO2-HF: Total energy	-95295.156663
FMO2-MP2: Total energy	-95573.431878

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:-9:VAL)

Summations of interaction energy for fragment #1(A:-9:VAL)

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.
-10.908	-2.11	14.72	-5.277	-18.242	-0.039

Interaction energy analysis for fragmet #1(A:-9:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / 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	-7	PHE	0	-0.016	-0.019	3.479	-1.915	-0.328	0.009	-0.634	-0.961	0.002
4	A	-6	GLN	0	-0.001	0.005	2.566	-1.405	-0.193	0.388	-0.525	-1.074	-0.001
5	A	-5	GLY	0	0.064	0.033	4.326	0.428	0.525	0.001	-0.031	-0.067	0.000
6	A	-4	PRO	0	0.027	-0.009	7.480	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	-3	HIS	0	0.016	0.012	7.841	0.035	0.035	0.000	0.000	0.000	0.000
8	A	-2	MET	0	-0.063	-0.027	3.711	-0.200	-0.026	0.000	-0.022	-0.152	0.000
9	A	-1	LEU	0	-0.013	-0.001	7.103	-0.064	-0.064	0.000	0.000	0.000	0.000
10	A	0	GLU	-1	-0.922	-0.954	9.523	-0.228	-0.228	0.000	0.000	0.000	0.000
11	A	1093	GLU	-1	-0.834	-0.906	8.595	-0.320	-0.320	0.000	0.000	0.000	0.000
12	A	1094	ASN	0	0.011	0.003	6.999	-0.106	-0.106	0.000	0.000	0.000	0.000
13	A	1095	ILE	0	0.048	0.029	2.920	-0.603	-0.008	0.085	-0.148	-0.533	0.000
14	A	1096	GLN	0	0.037	0.004	2.274	-3.370	-0.832	3.840	-2.431	-3.947	-0.017
15	A	1097	GLU	-1	-0.953	-0.972	2.987	1.056	-0.276	0.137	1.369	-0.174	-0.001
16	A	1098	LYS	1	0.850	0.923	6.075	0.377	0.377	0.000	0.000	0.000	0.000
17	A	1099	ILE	0	-0.007	-0.019	2.708	-0.678	-0.081	0.693	-0.236	-1.056	-0.002
18	A	1100	ALA	0	-0.041	-0.028	5.333	0.080	0.080	0.000	0.000	0.000	0.000
19	A	1101	PHE	0	-0.007	-0.005	6.644	0.047	0.047	0.000	0.000	0.000	0.000
20	A	1102	ILE	0	-0.032	0.005	8.632	0.025	0.025	0.000	0.000	0.000	0.000
21	A	1103	PHE	0	-0.002	-0.020	6.723	0.034	0.034	0.000	0.000	0.000	0.000
22	A	1104	ASN	0	0.015	0.008	9.783	0.039	0.039	0.000	0.000	0.000	0.000
23	A	1105	ASN	0	-0.012	-0.008	12.190	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	1106	LEU	0	0.023	0.041	13.250	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	1107	SER	0	-0.019	-0.032	15.703	0.004	0.004	0.000	0.000	0.000	0.000
26	A	1108	GLN	0	0.051	-0.006	19.250	0.003	0.003	0.000	0.000	0.000	0.000
27	A	1109	SER	0	-0.035	-0.007	21.844	0.001	0.001	0.000	0.000	0.000	0.000
28	A	1110	ASN	0	0.019	0.015	17.575	0.006	0.006	0.000	0.000	0.000	0.000
29	A	1111	MET	0	0.025	0.038	17.066	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	1112	THR	0	0.020	-0.010	17.589	0.001	0.001	0.000	0.000	0.000	0.000
31	A	1113	GLN	0	-0.026	-0.018	16.590	0.003	0.003	0.000	0.000	0.000	0.000
32	A	1114	LYS	1	0.847	0.916	12.840	0.043	0.043	0.000	0.000	0.000	0.000
33	A	1115	VAL	0	-0.034	-0.018	13.829	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	1116	GLU	-1	-0.835	-0.913	15.125	0.025	0.025	0.000	0.000	0.000	0.000
35	A	1117	GLU	-1	-0.759	-0.844	13.021	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	1118	LEU	0	-0.023	-0.004	8.652	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	1119	LYS	1	0.805	0.874	11.683	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	1120	GLU	-1	-0.974	-0.957	14.270	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	1121	THR	0	-0.074	-0.059	11.564	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	1122	VAL	0	-0.056	-0.028	7.148	-0.065	-0.065	0.000	0.000	0.000	0.000
41	A	1123	LYS	1	0.959	0.993	10.160	0.142	0.142	0.000	0.000	0.000	0.000
42	A	1124	GLU	-1	-0.796	-0.924	9.973	0.140	0.140	0.000	0.000	0.000	0.000
43	A	1125	GLU	-1	-0.913	-0.958	11.224	0.071	0.071	0.000	0.000	0.000	0.000
44	A	1126	PHE	0	-0.046	-0.035	6.043	0.027	0.027	0.000	0.000	0.000	0.000
45	A	1127	MET	0	0.002	0.017	5.823	0.185	0.185	0.000	0.000	0.000	0.000
46	A	1128	PRO	0	0.039	0.001	7.058	0.111	0.111	0.000	0.000	0.000	0.000
47	A	1129	TRP	0	0.001	0.002	2.205	-1.857	-0.246	1.641	-0.828	-2.425	0.000
48	A	1130	VAL	0	0.017	0.014	2.571	-1.483	-0.570	2.012	-1.035	-1.890	-0.014
49	A	1131	SER	0	0.003	-0.004	4.890	-0.229	-0.146	-0.001	-0.004	-0.078	0.000
50	A	1132	GLN	0	-0.036	-0.026	2.555	0.719	1.451	0.628	-0.294	-1.065	-0.001
51	A	1133	TYR	0	-0.024	-0.004	2.018	-1.920	-1.162	4.962	-1.768	-3.952	-0.007
52	A	1134	LEU	0	0.004	0.007	2.851	1.246	-0.195	0.263	1.487	-0.309	0.001
53	A	1135	VAL	0	0.004	0.002	6.489	-0.084	-0.084	0.000	0.000	0.000	0.000
54	A	1136	MET	0	0.001	0.003	4.941	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	1137	LYS	1	0.899	0.958	2.907	-0.800	-0.126	0.062	-0.177	-0.559	0.001
56	A	1138	ARG	1	0.796	0.901	7.136	-0.201	-0.201	0.000	0.000	0.000	0.000
57	A	1139	VAL	0	0.043	0.023	9.536	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	1140	SER	0	-0.020	-0.007	9.945	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	1141	ILE	0	-0.011	-0.004	11.551	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	1142	GLU	-1	-0.788	-0.850	13.045	0.059	0.059	0.000	0.000	0.000	0.000
61	A	1143	PRO	0	0.052	0.012	15.334	0.005	0.005	0.000	0.000	0.000	0.000
62	A	1144	ASN	0	-0.057	-0.024	17.747	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	1145	PHE	0	0.030	0.009	15.362	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	1146	HIS	0	-0.005	0.019	14.621	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	1147	SER	0	0.032	0.000	16.856	0.009	0.009	0.000	0.000	0.000	0.000
66	A	1148	LEU	0	-0.005	0.022	16.079	0.000	0.000	0.000	0.000	0.000	0.000
67	A	1149	TYR	0	0.002	-0.030	12.297	0.001	0.001	0.000	0.000	0.000	0.000
68	A	1150	SER	0	-0.007	-0.005	14.734	0.012	0.012	0.000	0.000	0.000	0.000
69	A	1151	ASN	0	-0.004	-0.016	16.999	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	1152	PHE	0	0.043	0.024	12.006	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	1153	LEU	0	-0.013	-0.008	12.111	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	1154	ASP	-1	-0.854	-0.911	15.803	0.105	0.105	0.000	0.000	0.000	0.000
73	A	1155	THR	0	-0.069	-0.049	18.514	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	1156	LEU	0	-0.020	-0.004	13.206	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	1157	LYS	1	0.883	0.955	17.367	-0.066	-0.066	0.000	0.000	0.000	0.000
76	A	1158	ASN	0	0.081	0.048	14.623	0.007	0.007	0.000	0.000	0.000	0.000
77	A	1159	PRO	0	0.032	0.007	16.001	0.026	0.026	0.000	0.000	0.000	0.000
78	A	1160	GLU	-1	-0.796	-0.899	15.782	0.221	0.221	0.000	0.000	0.000	0.000
79	A	1161	PHE	0	0.025	0.001	8.158	0.040	0.040	0.000	0.000	0.000	0.000
80	A	1162	ASN	0	0.002	-0.014	12.133	0.058	0.058	0.000	0.000	0.000	0.000
81	A	1163	LYS	1	0.855	0.933	14.354	-0.212	-0.212	0.000	0.000	0.000	0.000
82	A	1164	MET	0	-0.005	0.021	9.738	0.051	0.051	0.000	0.000	0.000	0.000
83	A	1165	VAL	0	0.063	0.035	9.189	0.072	0.072	0.000	0.000	0.000	0.000
84	A	1166	LEU	0	0.004	0.020	10.828	0.018	0.018	0.000	0.000	0.000	0.000
85	A	1167	ASN	0	-0.054	-0.048	12.896	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	1168	GLU	-1	-0.788	-0.862	6.941	1.127	1.127	0.000	0.000	0.000	0.000
87	A	1169	THR	0	-0.019	-0.020	10.382	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	1170	TYR	0	-0.055	-0.049	12.441	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	1171	ARG	1	0.841	0.892	9.257	-0.736	-0.736	0.000	0.000	0.000	0.000
90	A	1172	ASN	0	-0.031	-0.030	7.764	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	1173	ILE	0	0.007	0.009	11.793	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	1174	LYS	1	0.926	0.945	15.333	-0.246	-0.246	0.000	0.000	0.000	0.000
93	A	1175	VAL	0	-0.001	0.034	11.975	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	1176	LEU	0	0.002	0.003	14.116	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	1177	LEU	0	-0.034	-0.002	17.022	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	1178	THR	0	-0.027	-0.036	18.244	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	1179	SER	0	-0.040	-0.007	18.059	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	1180	ASP	-1	-0.858	-0.933	20.008	0.059	0.059	0.000	0.000	0.000	0.000
99	A	1181	LYS	1	0.747	0.881	21.968	-0.093	-0.093	0.000	0.000	0.000	0.000
100	A	1182	ALA	0	-0.004	-0.015	24.572	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	1183	ALA	0	0.016	0.008	25.648	0.004	0.004	0.000	0.000	0.000	0.000
102	A	1184	ALA	0	-0.024	-0.013	26.873	0.000	0.000	0.000	0.000	0.000	0.000
103	A	1185	ASN	0	0.030	0.009	20.724	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	1186	PHE	0	0.025	0.001	22.726	0.008	0.008	0.000	0.000	0.000	0.000
105	A	1187	SER	0	0.032	0.003	17.402	0.007	0.007	0.000	0.000	0.000	0.000
106	A	1188	ASP	-1	-0.780	-0.880	16.952	0.097	0.097	0.000	0.000	0.000	0.000
107	A	1189	ARG	1	0.906	0.967	18.144	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	1190	SER	0	-0.065	-0.049	19.177	0.004	0.004	0.000	0.000	0.000	0.000
109	A	1191	LEU	0	0.026	0.034	12.521	0.006	0.006	0.000	0.000	0.000	0.000
110	A	1192	LEU	0	0.015	0.015	15.684	0.021	0.021	0.000	0.000	0.000	0.000
111	A	1193	LYS	1	0.894	0.947	17.641	-0.079	-0.079	0.000	0.000	0.000	0.000
112	A	1194	ASN	0	-0.040	-0.026	15.886	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	1195	LEU	0	0.037	0.014	11.421	0.009	0.009	0.000	0.000	0.000	0.000
114	A	1196	GLY	0	0.043	0.019	15.522	0.007	0.007	0.000	0.000	0.000	0.000
115	A	1197	HIS	0	-0.021	-0.031	18.991	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	1198	TRP	0	-0.023	-0.014	12.346	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	1199	LEU	0	0.025	0.009	16.791	0.002	0.002	0.000	0.000	0.000	0.000
118	A	1200	GLY	0	0.005	0.033	17.766	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	1201	MET	0	-0.038	-0.025	18.601	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	1202	ILE	0	-0.006	-0.005	14.421	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	1203	THR	0	-0.040	-0.030	18.543	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	1204	LEU	0	0.043	0.023	21.212	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	1205	ALA	0	0.009	0.006	22.742	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	1206	LYS	1	0.756	0.900	19.086	-0.130	-0.130	0.000	0.000	0.000	0.000
125	A	1207	ASN	0	-0.029	-0.026	23.847	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	1208	LYS	1	0.900	0.945	21.306	-0.120	-0.120	0.000	0.000	0.000	0.000
127	A	1209	PRO	0	0.029	0.011	24.026	0.003	0.003	0.000	0.000	0.000	0.000
128	A	1210	ILE	0	0.002	0.001	21.709	0.009	0.009	0.000	0.000	0.000	0.000
129	A	1211	LEU	0	-0.006	0.006	23.150	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	1212	HIS	0	0.028	0.002	23.985	0.007	0.007	0.000	0.000	0.000	0.000
131	A	1213	THR	0	-0.008	0.000	23.260	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	1214	ASP	-1	-0.883	-0.918	19.705	0.193	0.193	0.000	0.000	0.000	0.000
133	A	1215	LEU	0	-0.016	-0.020	20.406	0.012	0.012	0.000	0.000	0.000	0.000
134	A	1216	ASP	-1	-0.828	-0.898	22.764	0.084	0.084	0.000	0.000	0.000	0.000
135	A	1217	VAL	0	0.036	0.005	24.516	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	1218	LYS	1	0.961	0.975	26.753	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	1219	SER	0	0.021	0.005	28.960	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	1220	LEU	0	0.028	0.025	23.436	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	1221	LEU	0	-0.040	-0.021	27.566	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	1222	LEU	0	-0.038	-0.020	30.102	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	1223	GLU	-1	-0.672	-0.823	27.299	0.086	0.086	0.000	0.000	0.000	0.000
142	A	1224	ALA	0	-0.020	-0.027	28.183	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	1225	TYR	0	-0.094	-0.070	29.970	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	1226	VAL	0	-0.015	-0.008	33.233	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	1227	LYS	1	0.790	0.903	27.760	-0.078	-0.078	0.000	0.000	0.000	0.000
146	A	1228	GLY	0	0.051	0.041	32.424	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	1229	GLN	0	0.038	-0.037	31.645	0.006	0.006	0.000	0.000	0.000	0.000
148	A	1230	GLN	0	-0.002	0.003	27.616	0.002	0.002	0.000	0.000	0.000	0.000
149	A	1231	GLU	-1	-0.742	-0.873	26.360	0.074	0.074	0.000	0.000	0.000	0.000
150	A	1232	LEU	0	-0.008	0.005	27.006	0.006	0.006	0.000	0.000	0.000	0.000
151	A	1233	LEU	0	-0.099	-0.053	26.925	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1234	TYR	0	0.001	-0.003	20.530	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1235	VAL	0	0.025	0.017	23.592	0.008	0.008	0.000	0.000	0.000	0.000
154	A	1236	VAL	0	0.004	0.012	25.412	0.004	0.004	0.000	0.000	0.000	0.000
155	A	1237	PRO	0	0.027	0.006	24.807	0.001	0.001	0.000	0.000	0.000	0.000
156	A	1238	PHE	0	-0.037	-0.006	18.878	0.004	0.004	0.000	0.000	0.000	0.000
157	A	1239	VAL	0	0.025	-0.008	23.088	0.006	0.006	0.000	0.000	0.000	0.000
158	A	1240	ALA	0	0.003	-0.001	25.474	0.000	0.000	0.000	0.000	0.000	0.000
159	A	1241	LYS	1	0.803	0.890	22.131	-0.078	-0.078	0.000	0.000	0.000	0.000
160	A	1242	VAL	0	-0.006	0.015	21.841	0.002	0.002	0.000	0.000	0.000	0.000
161	A	1243	LEU	0	0.041	0.002	23.225	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	1244	GLU	-1	-0.819	-0.883	25.405	0.071	0.071	0.000	0.000	0.000	0.000
163	A	1245	SER	0	-0.049	-0.026	23.018	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	1246	SER	0	-0.062	-0.044	25.548	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	1247	ILE	0	0.036	0.027	28.565	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	1248	ARG	1	0.852	0.936	23.370	-0.087	-0.087	0.000	0.000	0.000	0.000
167	A	1249	SER	0	0.017	0.028	27.626	0.001	0.001	0.000	0.000	0.000	0.000
168	A	1250	VAL	0	-0.017	-0.015	28.941	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	1251	VAL	0	-0.022	-0.006	30.488	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	1252	PHE	0	-0.002	0.002	27.046	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	1253	ARG	1	0.940	1.007	30.914	-0.054	-0.054	0.000	0.000	0.000	0.000
172	A	1254	PRO	0	0.014	0.023	32.996	0.000	0.000	0.000	0.000	0.000	0.000
173	A	1255	PRO	0	-0.004	-0.008	36.000	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	1256	ASN	0	0.020	-0.018	33.029	0.001	0.001	0.000	0.000	0.000	0.000
175	A	1257	PRO	0	0.059	0.016	35.495	0.001	0.001	0.000	0.000	0.000	0.000
176	A	1258	TRP	0	0.010	0.006	26.153	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	1259	THR	0	0.003	-0.036	30.817	0.003	0.003	0.000	0.000	0.000	0.000
178	A	1260	MET	0	-0.005	-0.002	32.350	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	1261	ALA	0	-0.042	-0.007	34.476	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	1262	ILE	0	-0.018	-0.010	28.839	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	1263	MET	0	0.026	0.016	32.915	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1264	ASN	0	0.042	0.020	34.773	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	1265	VAL	0	0.018	0.014	33.836	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	1266	LEU	0	-0.013	-0.011	30.613	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1267	ALA	0	0.033	0.016	34.802	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	1268	GLU	-1	-0.796	-0.902	38.264	0.042	0.042	0.000	0.000	0.000	0.000
187	A	1269	LEU	0	-0.018	-0.017	33.083	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	1270	HIS	0	-0.056	-0.027	37.235	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	1271	GLN	0	-0.033	-0.004	38.489	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	1272	GLU	-1	-0.737	-0.846	39.403	0.037	0.037	0.000	0.000	0.000	0.000
191	A	1273	HIS	0	-0.045	-0.027	40.701	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1274	ASP	-1	-0.874	-0.917	38.154	0.036	0.036	0.000	0.000	0.000	0.000
193	A	1275	LEU	0	-0.054	-0.003	33.680	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1276	LYS	1	0.904	0.957	31.113	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	1277	LEU	0	0.083	0.018	36.401	0.002	0.002	0.000	0.000	0.000	0.000
196	A	1278	ASN	0	0.020	0.000	30.855	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1279	LEU	0	-0.009	0.004	29.674	0.002	0.002	0.000	0.000	0.000	0.000
198	A	1280	LYS	1	0.853	0.917	33.170	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	1281	PHE	0	0.014	0.007	33.917	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1282	GLU	-1	-0.885	-0.954	28.212	0.066	0.066	0.000	0.000	0.000	0.000
201	A	1283	ILE	0	-0.007	-0.007	32.203	0.002	0.002	0.000	0.000	0.000	0.000
202	A	1284	GLU	-1	-0.842	-0.902	33.830	0.036	0.036	0.000	0.000	0.000	0.000
203	A	1285	VAL	0	-0.038	-0.018	31.470	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1286	LEU	0	-0.017	0.001	29.086	0.001	0.001	0.000	0.000	0.000	0.000
205	A	1287	CYS	0	-0.043	-0.025	32.190	0.001	0.001	0.000	0.000	0.000	0.000
206	A	1288	LYS	1	0.947	0.981	35.493	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	1289	ASN	0	-0.027	0.001	29.739	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	1290	LEU	0	-0.084	-0.043	29.946	0.003	0.003	0.000	0.000	0.000	0.000
209	A	1291	ALA	0	-0.051	-0.028	33.617	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	1292	LEU	0	-0.014	-0.013	35.435	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	1293	ASP	-1	-0.794	-0.909	38.756	0.033	0.033	0.000	0.000	0.000	0.000
212	A	1294	ILE	0	0.026	0.004	38.120	0.001	0.001	0.000	0.000	0.000	0.000
213	A	1295	ASN	0	-0.085	-0.050	40.800	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1296	GLU	-1	-0.977	-0.982	43.232	0.032	0.032	0.000	0.000	0.000	0.000
215	A	1297	LEU	0	-0.103	-0.037	37.630	0.001	0.001	0.000	0.000	0.000	0.000
216	A	1298	LYS	1	0.921	0.946	41.312	-0.039	-0.039	0.000	0.000	0.000	0.000
217	A	1299	PRO	0	0.023	0.016	40.920	0.002	0.002	0.000	0.000	0.000	0.000
218	A	1300	GLY	0	-0.013	0.006	41.170	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	1301	ASN	0	-0.018	-0.017	42.814	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	1302	LEU	0	-0.022	-0.023	37.050	0.000	0.000	0.000	0.000	0.000	0.000
221	A	1303	LEU	0	-0.022	-0.003	36.363	0.001	0.001	0.000	0.000	0.000	0.000
222	A	1304	LYS	1	0.822	0.894	39.787	-0.039	-0.039	0.000	0.000	0.000	0.000
223	A	1305	ASP	-1	-0.852	-0.912	40.747	0.042	0.042	0.000	0.000	0.000	0.000
224	A	1306	LYS	1	0.885	0.917	40.527	-0.037	-0.037	0.000	0.000	0.000	0.000
225	A	1307	ASP	-1	-0.926	-0.947	40.840	0.042	0.042	0.000	0.000	0.000	0.000
226	A	1308	ARG	1	0.933	0.972	35.670	-0.054	-0.054	0.000	0.000	0.000	0.000
227	A	1309	LEU	0	-0.047	-0.038	36.337	0.003	0.003	0.000	0.000	0.000	0.000
228	A	1310	LYS	1	0.895	0.955	35.610	-0.041	-0.041	0.000	0.000	0.000	0.000
229	A	1311	ASN	0	-0.055	-0.018	35.573	0.001	0.001	0.000	0.000	0.000	0.000
230	A	1312	LEU	0	-0.001	0.014	31.573	0.001	0.001	0.000	0.000	0.000	0.000
231	A	1313	ASP	-1	-0.933	-0.963	28.600	0.081	0.081	0.000	0.000	0.000	0.000
232	A	1314	GLU	-1	-0.900	-0.941	27.510	0.076	0.076	0.000	0.000	0.000	0.000
233	A	1315	GLN	0	-0.073	-0.056	23.308	0.018	0.018	0.000	0.000	0.000	0.000
234	A	1316	LEU	0	-0.089	-0.048	22.660	0.011	0.011	0.000	0.000	0.000	0.000
235	A	1317	SER	0	-0.003	0.004	23.362	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-9:VAL)