FMO DATABASE

FMODB ID: 22YJR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3084488.573461
FMO2-HF: Nuclear repulsion	2989192.981566
FMO2-HF: Total energy	-95295.591895
FMO2-MP2: Total energy	-95573.916301

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.
-13.434	-4.255	15.864	-5.329	-19.712	-0.048

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 : 0.035 / q_NPA : 0.010

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	-0.025	-0.028	3.045	-3.505	-1.414	0.080	-1.004	-1.166	-0.003
4	A	-6	GLN	0	0.016	0.014	2.623	-1.372	-0.249	0.277	-0.410	-0.988	-0.001
5	A	-5	GLY	0	0.058	0.035	4.411	0.423	0.489	0.000	-0.022	-0.044	0.000
6	A	-4	PRO	0	0.038	-0.006	8.016	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	-3	HIS	0	0.009	0.005	8.182	0.035	0.035	0.000	0.000	0.000	0.000
8	A	-2	MET	0	-0.052	-0.019	4.194	-0.097	0.007	-0.001	-0.006	-0.097	0.000
9	A	-1	LEU	0	-0.013	-0.003	7.435	-0.101	-0.101	0.000	0.000	0.000	0.000
10	A	0	GLU	-1	-0.912	-0.948	9.497	-0.289	-0.289	0.000	0.000	0.000	0.000
11	A	1093	GLU	-1	-0.842	-0.909	8.271	-0.437	-0.437	0.000	0.000	0.000	0.000
12	A	1094	ASN	0	-0.012	-0.006	6.994	-0.175	-0.175	0.000	0.000	0.000	0.000
13	A	1095	ILE	0	0.025	0.025	3.024	-0.551	-0.019	0.051	-0.125	-0.458	0.000
14	A	1096	GLN	0	0.038	-0.006	2.342	-3.321	-0.935	4.884	-3.016	-4.254	-0.020
15	A	1097	GLU	-1	-0.924	-0.953	2.950	1.660	-0.317	0.135	2.042	-0.200	-0.001
16	A	1098	LYS	1	0.841	0.905	6.575	0.523	0.523	0.000	0.000	0.000	0.000
17	A	1099	ILE	0	-0.001	-0.013	2.708	-0.713	0.029	0.448	-0.229	-0.961	-0.002
18	A	1100	ALA	0	-0.027	-0.018	5.262	0.147	0.147	0.000	0.000	0.000	0.000
19	A	1101	PHE	0	-0.001	0.000	6.576	0.086	0.086	0.000	0.000	0.000	0.000
20	A	1102	ILE	0	0.004	0.031	8.336	0.037	0.037	0.000	0.000	0.000	0.000
21	A	1103	PHE	0	0.000	-0.020	6.885	0.059	0.059	0.000	0.000	0.000	0.000
22	A	1104	ASN	0	0.011	0.003	9.221	0.056	0.056	0.000	0.000	0.000	0.000
23	A	1105	ASN	0	-0.010	-0.008	11.749	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	1106	LEU	0	0.015	0.039	13.068	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	1107	SER	0	-0.021	-0.035	15.403	0.005	0.005	0.000	0.000	0.000	0.000
26	A	1108	GLN	0	0.036	-0.020	18.975	0.006	0.006	0.000	0.000	0.000	0.000
27	A	1109	SER	0	-0.024	-0.007	21.558	0.000	0.000	0.000	0.000	0.000	0.000
28	A	1110	ASN	0	0.019	0.020	17.312	0.005	0.005	0.000	0.000	0.000	0.000
29	A	1111	MET	0	-0.005	0.029	16.860	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	1112	THR	0	0.017	-0.002	17.468	0.002	0.002	0.000	0.000	0.000	0.000
31	A	1113	GLN	0	0.003	-0.008	16.403	0.004	0.004	0.000	0.000	0.000	0.000
32	A	1114	LYS	1	0.795	0.879	13.029	0.046	0.046	0.000	0.000	0.000	0.000
33	A	1115	VAL	0	-0.027	-0.008	13.788	0.002	0.002	0.000	0.000	0.000	0.000
34	A	1116	GLU	-1	-0.823	-0.902	15.444	0.036	0.036	0.000	0.000	0.000	0.000
35	A	1117	GLU	-1	-0.754	-0.851	12.832	-0.081	-0.081	0.000	0.000	0.000	0.000
36	A	1118	LEU	0	-0.019	0.001	8.908	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	1119	LYS	1	0.792	0.874	11.715	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	1120	GLU	-1	-0.985	-0.967	14.288	-0.073	-0.073	0.000	0.000	0.000	0.000
39	A	1121	THR	0	-0.073	-0.062	11.487	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	1122	VAL	0	-0.049	-0.027	6.917	-0.090	-0.090	0.000	0.000	0.000	0.000
41	A	1123	LYS	1	0.964	0.998	9.912	0.198	0.198	0.000	0.000	0.000	0.000
42	A	1124	GLU	-1	-0.771	-0.908	9.946	0.180	0.180	0.000	0.000	0.000	0.000
43	A	1125	GLU	-1	-0.902	-0.962	11.096	0.044	0.044	0.000	0.000	0.000	0.000
44	A	1126	PHE	0	-0.034	-0.022	6.207	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	1127	MET	0	0.001	0.015	5.929	0.205	0.205	0.000	0.000	0.000	0.000
46	A	1128	PRO	0	0.025	-0.008	6.959	0.175	0.175	0.000	0.000	0.000	0.000
47	A	1129	TRP	0	0.002	0.005	2.172	-2.361	-0.555	2.545	-1.254	-3.097	0.000
48	A	1130	VAL	0	0.037	0.025	2.640	-1.912	-0.428	1.333	-1.093	-1.724	-0.015
49	A	1131	SER	0	-0.003	0.003	5.083	-0.149	-0.079	-0.001	-0.002	-0.066	0.000
50	A	1132	GLN	0	-0.035	-0.037	2.463	1.340	1.954	0.835	-0.273	-1.177	0.000
51	A	1133	TYR	0	-0.041	-0.010	2.173	-2.606	-1.110	4.414	-1.981	-3.930	-0.009
52	A	1134	LEU	0	0.009	0.009	2.708	2.182	-0.329	0.311	2.510	-0.310	0.000
53	A	1135	VAL	0	0.002	-0.005	6.440	-0.141	-0.141	0.000	0.000	0.000	0.000
54	A	1136	MET	0	-0.012	-0.002	4.461	-0.256	-0.140	-0.001	-0.018	-0.097	0.000
55	A	1137	LYS	1	0.866	0.940	2.549	-2.093	-1.056	0.554	-0.448	-1.143	0.003
56	A	1138	ARG	1	0.809	0.907	6.478	-0.367	-0.367	0.000	0.000	0.000	0.000
57	A	1139	VAL	0	0.031	0.018	9.080	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	1140	SER	0	-0.009	-0.005	9.331	-0.099	-0.099	0.000	0.000	0.000	0.000
59	A	1141	ILE	0	-0.003	-0.001	10.990	-0.057	-0.057	0.000	0.000	0.000	0.000
60	A	1142	GLU	-1	-0.779	-0.840	12.824	0.115	0.115	0.000	0.000	0.000	0.000
61	A	1143	PRO	0	0.046	0.012	14.890	0.005	0.005	0.000	0.000	0.000	0.000
62	A	1144	ASN	0	-0.061	-0.026	17.591	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	1145	PHE	0	0.033	0.014	14.932	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	1146	HIS	0	-0.019	0.011	14.271	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	1147	SER	0	0.040	0.003	16.531	0.010	0.010	0.000	0.000	0.000	0.000
66	A	1148	LEU	0	0.001	0.033	15.408	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	1149	TYR	0	-0.001	-0.040	11.931	0.004	0.004	0.000	0.000	0.000	0.000
68	A	1150	SER	0	-0.005	-0.004	14.352	0.012	0.012	0.000	0.000	0.000	0.000
69	A	1151	ASN	0	-0.012	-0.011	16.920	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	1152	PHE	0	0.061	0.021	12.097	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	1153	LEU	0	-0.018	-0.002	12.426	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	1154	ASP	-1	-0.837	-0.903	15.989	0.147	0.147	0.000	0.000	0.000	0.000
73	A	1155	THR	0	-0.076	-0.051	18.433	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	1156	LEU	0	-0.001	-0.003	12.894	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	1157	LYS	1	0.867	0.943	17.185	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	1158	ASN	0	0.047	0.044	14.575	0.012	0.012	0.000	0.000	0.000	0.000
77	A	1159	PRO	0	0.012	-0.005	16.084	0.035	0.035	0.000	0.000	0.000	0.000
78	A	1160	GLU	-1	-0.784	-0.881	15.582	0.263	0.263	0.000	0.000	0.000	0.000
79	A	1161	PHE	0	0.041	0.005	8.244	0.055	0.055	0.000	0.000	0.000	0.000
80	A	1162	ASN	0	0.009	-0.007	12.113	0.091	0.091	0.000	0.000	0.000	0.000
81	A	1163	LYS	1	0.831	0.910	14.425	-0.249	-0.249	0.000	0.000	0.000	0.000
82	A	1164	MET	0	-0.013	0.007	9.583	0.064	0.064	0.000	0.000	0.000	0.000
83	A	1165	VAL	0	0.043	0.030	9.512	0.090	0.090	0.000	0.000	0.000	0.000
84	A	1166	LEU	0	0.006	0.021	11.026	0.023	0.023	0.000	0.000	0.000	0.000
85	A	1167	ASN	0	-0.053	-0.035	12.769	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	1168	GLU	-1	-0.770	-0.853	6.720	1.423	1.423	0.000	0.000	0.000	0.000
87	A	1169	THR	0	-0.012	-0.013	10.198	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	1170	TYR	0	-0.059	-0.066	12.345	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	1171	ARG	1	0.830	0.892	9.263	-0.910	-0.910	0.000	0.000	0.000	0.000
90	A	1172	ASN	0	-0.025	-0.032	7.603	-0.089	-0.089	0.000	0.000	0.000	0.000
91	A	1173	ILE	0	0.005	0.004	11.574	-0.066	-0.066	0.000	0.000	0.000	0.000
92	A	1174	LYS	1	0.909	0.942	15.304	-0.321	-0.321	0.000	0.000	0.000	0.000
93	A	1175	VAL	0	0.009	0.031	11.917	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	1176	LEU	0	-0.005	0.001	13.722	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	1177	LEU	0	-0.036	-0.007	16.703	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	1178	THR	0	-0.007	-0.027	18.106	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	1179	SER	0	-0.042	-0.006	17.689	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	1180	ASP	-1	-0.834	-0.908	19.697	0.084	0.084	0.000	0.000	0.000	0.000
99	A	1181	LYS	1	0.747	0.862	21.720	-0.126	-0.126	0.000	0.000	0.000	0.000
100	A	1182	ALA	0	-0.004	-0.015	24.480	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	1183	ALA	0	0.020	0.006	25.528	0.006	0.006	0.000	0.000	0.000	0.000
102	A	1184	ALA	0	-0.001	0.010	26.233	0.001	0.001	0.000	0.000	0.000	0.000
103	A	1185	ASN	0	0.026	0.002	20.247	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	1186	PHE	0	0.041	-0.002	21.918	0.012	0.012	0.000	0.000	0.000	0.000
105	A	1187	SER	0	0.021	0.019	17.248	0.007	0.007	0.000	0.000	0.000	0.000
106	A	1188	ASP	-1	-0.764	-0.866	16.519	0.157	0.157	0.000	0.000	0.000	0.000
107	A	1189	ARG	1	0.842	0.933	17.879	-0.068	-0.068	0.000	0.000	0.000	0.000
108	A	1190	SER	0	-0.067	-0.037	18.883	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	1191	LEU	0	0.037	0.028	12.507	0.009	0.009	0.000	0.000	0.000	0.000
110	A	1192	LEU	0	0.019	0.023	15.325	0.030	0.030	0.000	0.000	0.000	0.000
111	A	1193	LYS	1	0.861	0.915	17.347	-0.121	-0.121	0.000	0.000	0.000	0.000
112	A	1194	ASN	0	-0.045	-0.028	15.303	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	1195	LEU	0	0.031	0.004	11.139	0.010	0.010	0.000	0.000	0.000	0.000
114	A	1196	GLY	0	0.040	0.020	15.265	0.008	0.008	0.000	0.000	0.000	0.000
115	A	1197	HIS	0	0.009	0.000	18.763	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	1198	TRP	0	-0.011	-0.009	12.292	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	1199	LEU	0	0.042	0.015	16.575	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	1200	GLY	0	0.019	0.032	17.731	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	1201	MET	0	-0.043	-0.030	18.363	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	1202	ILE	0	-0.004	-0.004	14.509	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	1203	THR	0	-0.050	-0.030	18.492	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	1204	LEU	0	0.022	0.013	21.472	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	1205	ALA	0	0.019	0.003	22.478	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	1206	LYS	1	0.751	0.897	19.068	-0.184	-0.184	0.000	0.000	0.000	0.000
125	A	1207	ASN	0	-0.018	-0.005	23.567	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	1208	LYS	1	0.899	0.943	21.596	-0.164	-0.164	0.000	0.000	0.000	0.000
127	A	1209	PRO	0	0.026	0.010	24.652	0.003	0.003	0.000	0.000	0.000	0.000
128	A	1210	ILE	0	0.013	0.014	21.701	0.012	0.012	0.000	0.000	0.000	0.000
129	A	1211	LEU	0	-0.018	-0.001	23.265	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	1212	HIS	0	0.026	-0.002	24.189	0.009	0.009	0.000	0.000	0.000	0.000
131	A	1213	THR	0	-0.012	-0.015	23.471	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	1214	ASP	-1	-0.845	-0.879	19.863	0.233	0.233	0.000	0.000	0.000	0.000
133	A	1215	LEU	0	0.004	-0.012	20.328	0.021	0.021	0.000	0.000	0.000	0.000
134	A	1216	ASP	-1	-0.807	-0.879	22.787	0.109	0.109	0.000	0.000	0.000	0.000
135	A	1217	VAL	0	0.015	-0.013	24.277	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	1218	LYS	1	0.925	0.974	26.490	-0.095	-0.095	0.000	0.000	0.000	0.000
137	A	1219	SER	0	0.004	0.000	28.809	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	1220	LEU	0	0.033	0.017	23.441	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	1221	LEU	0	-0.023	-0.011	27.585	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	1222	LEU	0	-0.033	-0.013	30.234	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	1223	GLU	-1	-0.662	-0.829	27.159	0.114	0.114	0.000	0.000	0.000	0.000
142	A	1224	ALA	0	-0.010	-0.020	28.054	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	1225	TYR	0	-0.091	-0.067	29.842	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	1226	VAL	0	-0.018	-0.007	33.058	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	1227	LYS	1	0.765	0.887	27.528	-0.102	-0.102	0.000	0.000	0.000	0.000
146	A	1228	GLY	0	0.039	0.032	31.980	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	1229	GLN	0	0.019	-0.044	31.272	0.008	0.008	0.000	0.000	0.000	0.000
148	A	1230	GLN	0	-0.024	0.004	27.636	0.002	0.002	0.000	0.000	0.000	0.000
149	A	1231	GLU	-1	-0.692	-0.841	25.946	0.106	0.106	0.000	0.000	0.000	0.000
150	A	1232	LEU	0	0.000	0.008	26.616	0.009	0.009	0.000	0.000	0.000	0.000
151	A	1233	LEU	0	-0.073	-0.030	26.920	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1234	TYR	0	-0.005	-0.003	20.464	0.000	0.000	0.000	0.000	0.000	0.000
153	A	1235	VAL	0	0.026	0.005	23.640	0.009	0.009	0.000	0.000	0.000	0.000
154	A	1236	VAL	0	-0.001	0.009	25.292	0.005	0.005	0.000	0.000	0.000	0.000
155	A	1237	PRO	0	0.018	0.000	24.381	0.002	0.002	0.000	0.000	0.000	0.000
156	A	1238	PHE	0	-0.039	-0.007	18.710	0.006	0.006	0.000	0.000	0.000	0.000
157	A	1239	VAL	0	0.031	0.003	22.875	0.008	0.008	0.000	0.000	0.000	0.000
158	A	1240	ALA	0	0.022	0.006	25.478	0.000	0.000	0.000	0.000	0.000	0.000
159	A	1241	LYS	1	0.792	0.870	22.109	-0.110	-0.110	0.000	0.000	0.000	0.000
160	A	1242	VAL	0	-0.014	0.007	21.577	0.004	0.004	0.000	0.000	0.000	0.000
161	A	1243	LEU	0	0.052	0.014	22.997	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	1244	GLU	-1	-0.793	-0.863	25.348	0.101	0.101	0.000	0.000	0.000	0.000
163	A	1245	SER	0	-0.036	-0.018	22.798	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	1246	SER	0	-0.067	-0.043	25.212	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	1247	ILE	0	0.017	0.009	28.389	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	1248	ARG	1	0.848	0.918	22.559	-0.132	-0.132	0.000	0.000	0.000	0.000
167	A	1249	SER	0	0.001	0.036	27.704	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1250	VAL	0	-0.029	-0.018	28.798	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	1251	VAL	0	-0.021	-0.007	30.466	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	1252	PHE	0	0.037	0.005	27.680	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	1253	ARG	1	0.914	0.986	30.757	-0.077	-0.077	0.000	0.000	0.000	0.000
172	A	1254	PRO	0	0.046	0.031	32.669	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	1255	PRO	0	0.001	0.001	35.811	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	1256	ASN	0	-0.019	-0.031	32.983	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1257	PRO	0	0.058	0.005	35.161	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1258	TRP	0	0.005	0.013	26.017	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	1259	THR	0	0.023	-0.021	30.937	0.003	0.003	0.000	0.000	0.000	0.000
178	A	1260	MET	0	-0.013	0.002	32.273	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	1261	ALA	0	-0.027	-0.014	34.658	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	1262	ILE	0	-0.019	-0.002	28.677	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	1263	MET	0	0.022	0.010	32.701	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1264	ASN	0	0.049	0.024	34.467	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	1265	VAL	0	0.009	0.010	33.760	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	1266	LEU	0	-0.008	-0.009	30.483	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	1267	ALA	0	0.041	0.018	34.736	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	1268	GLU	-1	-0.772	-0.887	38.357	0.055	0.055	0.000	0.000	0.000	0.000
187	A	1269	LEU	0	0.003	-0.013	32.936	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	1270	HIS	0	-0.091	-0.048	37.098	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	1271	GLN	0	-0.006	-0.003	38.267	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	1272	GLU	-1	-0.777	-0.860	39.179	0.049	0.049	0.000	0.000	0.000	0.000
191	A	1273	HIS	0	-0.021	-0.026	40.360	0.002	0.002	0.000	0.000	0.000	0.000
192	A	1274	ASP	-1	-0.877	-0.912	37.576	0.052	0.052	0.000	0.000	0.000	0.000
193	A	1275	LEU	0	-0.063	-0.010	33.448	0.002	0.002	0.000	0.000	0.000	0.000
194	A	1276	LYS	1	0.911	0.949	30.967	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	1277	LEU	0	0.071	0.020	35.652	0.003	0.003	0.000	0.000	0.000	0.000
196	A	1278	ASN	0	0.012	-0.006	30.555	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1279	LEU	0	-0.021	-0.002	29.342	0.004	0.004	0.000	0.000	0.000	0.000
198	A	1280	LYS	1	0.847	0.917	32.872	-0.048	-0.048	0.000	0.000	0.000	0.000
199	A	1281	PHE	0	0.037	0.016	33.464	0.001	0.001	0.000	0.000	0.000	0.000
200	A	1282	GLU	-1	-0.876	-0.938	27.942	0.098	0.098	0.000	0.000	0.000	0.000
201	A	1283	ILE	0	0.003	0.004	31.808	0.004	0.004	0.000	0.000	0.000	0.000
202	A	1284	GLU	-1	-0.846	-0.904	33.585	0.052	0.052	0.000	0.000	0.000	0.000
203	A	1285	VAL	0	-0.031	-0.014	30.966	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1286	LEU	0	-0.015	0.008	28.829	0.001	0.001	0.000	0.000	0.000	0.000
205	A	1287	CYS	0	-0.049	-0.037	31.811	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1288	LYS	1	0.886	0.937	35.223	-0.052	-0.052	0.000	0.000	0.000	0.000
207	A	1289	ASN	0	-0.044	-0.025	29.227	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	1290	LEU	0	-0.081	-0.046	29.786	0.003	0.003	0.000	0.000	0.000	0.000
209	A	1291	ALA	0	-0.042	-0.025	33.319	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	1292	LEU	0	-0.007	0.005	35.294	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	1293	ASP	-1	-0.787	-0.894	38.524	0.047	0.047	0.000	0.000	0.000	0.000
212	A	1294	ILE	0	0.032	0.002	38.000	0.001	0.001	0.000	0.000	0.000	0.000
213	A	1295	ASN	0	-0.083	-0.049	40.684	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1296	GLU	-1	-0.961	-0.967	43.070	0.045	0.045	0.000	0.000	0.000	0.000
215	A	1297	LEU	0	-0.098	-0.042	37.145	0.001	0.001	0.000	0.000	0.000	0.000
216	A	1298	LYS	1	0.906	0.945	41.024	-0.052	-0.052	0.000	0.000	0.000	0.000
217	A	1299	PRO	0	0.017	0.011	40.889	0.002	0.002	0.000	0.000	0.000	0.000
218	A	1300	GLY	0	-0.004	0.010	41.072	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	1301	ASN	0	-0.010	-0.014	42.377	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	1302	LEU	0	-0.016	-0.012	37.141	0.000	0.000	0.000	0.000	0.000	0.000
221	A	1303	LEU	0	0.007	0.014	35.986	0.002	0.002	0.000	0.000	0.000	0.000
222	A	1304	LYS	1	0.773	0.875	39.268	-0.054	-0.054	0.000	0.000	0.000	0.000
223	A	1305	ASP	-1	-0.830	-0.903	40.346	0.056	0.056	0.000	0.000	0.000	0.000
224	A	1306	LYS	1	0.896	0.928	40.277	-0.050	-0.050	0.000	0.000	0.000	0.000
225	A	1307	ASP	-1	-0.839	-0.905	40.538	0.053	0.053	0.000	0.000	0.000	0.000
226	A	1308	ARG	1	0.890	0.939	36.258	-0.068	-0.068	0.000	0.000	0.000	0.000
227	A	1309	LEU	0	-0.033	-0.030	36.029	0.004	0.004	0.000	0.000	0.000	0.000
228	A	1310	LYS	1	0.799	0.902	35.663	-0.051	-0.051	0.000	0.000	0.000	0.000
229	A	1311	ASN	0	-0.061	-0.010	36.157	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1312	LEU	0	-0.016	0.003	31.560	0.002	0.002	0.000	0.000	0.000	0.000
231	A	1313	ASP	-1	-0.915	-0.957	28.625	0.101	0.101	0.000	0.000	0.000	0.000
232	A	1314	GLU	-1	-0.901	-0.937	27.628	0.098	0.098	0.000	0.000	0.000	0.000
233	A	1315	GLN	0	-0.095	-0.066	23.162	0.022	0.022	0.000	0.000	0.000	0.000
234	A	1316	LEU	0	-0.091	-0.043	22.511	0.017	0.017	0.000	0.000	0.000	0.000
235	A	1317	SER	0	-0.038	-0.026	23.428	-0.012	-0.012	0.000	0.000	0.000	0.000

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