FMO DATABASE

FMODB ID: M35VZ

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	OptH
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3071476.639339
FMO2-HF: Nuclear repulsion	2976182.820436
FMO2-HF: Total energy	-95293.818903
FMO2-MP2: Total energy	-95572.039975

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.
-7.795	-2.887	17.753	-4.419	-18.244	-0.041

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 : 0.021 / 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	-7	PHE	0	-0.029	-0.023	3.414	-1.823	-0.278	0.014	-0.579	-0.980	0.002
4	A	-6	GLN	0	0.012	-0.001	2.765	-0.883	0.086	0.283	-0.336	-0.916	0.000
5	A	-5	GLY	0	0.053	0.032	4.289	0.411	0.511	0.001	-0.030	-0.071	0.000
6	A	-4	PRO	0	0.021	-0.007	7.519	0.001	0.001	0.000	0.000	0.000	0.000
7	A	-3	HIS	0	0.015	0.011	8.034	0.058	0.058	0.000	0.000	0.000	0.000
8	A	-2	MET	0	-0.076	-0.035	3.723	-0.264	-0.027	0.003	-0.042	-0.197	0.000
9	A	-1	LEU	0	0.014	0.018	7.110	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	0	GLU	-1	-0.927	-0.957	9.524	-0.185	-0.185	0.000	0.000	0.000	0.000
11	A	1093	GLU	-1	-0.965	-0.985	9.052	-0.198	-0.198	0.000	0.000	0.000	0.000
12	A	1094	ASN	0	0.015	0.005	6.963	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	1095	ILE	0	0.043	0.028	2.753	-0.658	-0.011	0.155	-0.165	-0.637	-0.001
14	A	1096	GLN	0	-0.006	-0.024	2.257	-3.635	-1.584	4.702	-2.519	-4.235	-0.016
15	A	1097	GLU	-1	-0.956	-0.972	3.030	1.002	-0.223	0.140	1.261	-0.176	0.000
16	A	1098	LYS	1	0.975	1.007	6.130	0.176	0.176	0.000	0.000	0.000	0.000
17	A	1099	ILE	0	-0.017	-0.024	2.350	-0.195	-0.398	1.871	-0.338	-1.330	-0.003
18	A	1100	ALA	0	-0.039	-0.031	5.342	0.039	0.039	0.000	0.000	0.000	0.000
19	A	1101	PHE	0	-0.038	-0.003	6.702	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	1102	ILE	0	-0.010	0.009	8.670	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	1103	PHE	0	-0.009	-0.025	6.851	0.004	0.004	0.000	0.000	0.000	0.000
22	A	1104	ASN	0	0.024	0.017	10.257	0.021	0.021	0.000	0.000	0.000	0.000
23	A	1105	ASN	0	-0.013	-0.009	12.283	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	1106	LEU	0	0.023	0.042	13.590	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	1107	SER	0	-0.028	-0.032	15.796	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	1108	GLN	0	0.050	-0.005	19.347	0.005	0.005	0.000	0.000	0.000	0.000
27	A	1109	SER	0	-0.034	-0.004	21.938	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	1110	ASN	0	0.007	0.003	17.696	0.006	0.006	0.000	0.000	0.000	0.000
29	A	1111	MET	0	0.025	0.033	16.839	0.005	0.005	0.000	0.000	0.000	0.000
30	A	1112	THR	0	0.018	-0.012	17.643	0.009	0.009	0.000	0.000	0.000	0.000
31	A	1113	GLN	0	-0.029	-0.019	16.953	0.005	0.005	0.000	0.000	0.000	0.000
32	A	1114	LYS	1	0.929	0.969	13.439	-0.074	-0.074	0.000	0.000	0.000	0.000
33	A	1115	VAL	0	-0.050	-0.023	13.855	0.015	0.015	0.000	0.000	0.000	0.000
34	A	1116	GLU	-1	-0.918	-0.982	15.135	0.089	0.089	0.000	0.000	0.000	0.000
35	A	1117	GLU	-1	-0.800	-0.884	13.787	0.044	0.044	0.000	0.000	0.000	0.000
36	A	1118	LEU	0	-0.038	-0.014	8.720	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	1119	LYS	1	0.894	0.939	11.724	-0.110	-0.110	0.000	0.000	0.000	0.000
38	A	1120	GLU	-1	-0.960	-0.949	14.358	0.020	0.020	0.000	0.000	0.000	0.000
39	A	1121	THR	0	-0.078	-0.051	11.434	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	1122	VAL	0	-0.052	-0.029	7.444	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	1123	LYS	1	0.959	0.990	10.223	0.048	0.048	0.000	0.000	0.000	0.000
42	A	1124	GLU	-1	-0.810	-0.924	10.004	0.251	0.251	0.000	0.000	0.000	0.000
43	A	1125	GLU	-1	-0.913	-0.961	11.080	0.142	0.142	0.000	0.000	0.000	0.000
44	A	1126	PHE	0	-0.048	-0.033	6.031	0.018	0.018	0.000	0.000	0.000	0.000
45	A	1127	MET	0	0.021	0.022	5.839	0.276	0.276	0.000	0.000	0.000	0.000
46	A	1128	PRO	0	0.029	-0.004	7.117	0.157	0.157	0.000	0.000	0.000	0.000
47	A	1129	TRP	0	0.001	0.001	2.163	-1.457	0.042	1.588	-0.756	-2.330	0.000
48	A	1130	VAL	0	0.025	0.018	2.487	-1.472	-0.323	1.794	-1.118	-1.825	-0.016
49	A	1131	SER	0	0.002	-0.005	4.979	-0.140	-0.070	-0.001	-0.002	-0.066	0.000
50	A	1132	GLN	0	-0.022	-0.013	2.441	1.054	1.777	0.642	-0.301	-1.065	0.000
51	A	1133	TYR	0	-0.012	-0.006	1.939	-1.784	-1.975	6.254	-2.239	-3.825	-0.007
52	A	1134	LEU	0	0.015	0.013	2.704	2.113	-0.687	0.305	2.799	-0.305	0.000
53	A	1135	VAL	0	0.016	0.005	6.477	-0.167	-0.167	0.000	0.000	0.000	0.000
54	A	1136	MET	0	0.015	0.005	5.105	-0.156	-0.156	0.000	0.000	0.000	0.000
55	A	1137	LYS	1	0.924	0.972	3.679	-0.045	0.292	0.002	-0.054	-0.286	0.000
56	A	1138	ARG	1	0.861	0.947	6.645	-0.314	-0.314	0.000	0.000	0.000	0.000
57	A	1139	VAL	0	0.057	0.031	9.168	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	1140	SER	0	-0.032	-0.009	9.747	-0.072	-0.072	0.000	0.000	0.000	0.000
59	A	1141	ILE	0	-0.028	-0.014	11.307	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	1142	GLU	-1	-0.815	-0.862	12.485	0.138	0.138	0.000	0.000	0.000	0.000
61	A	1143	PRO	0	0.053	0.007	14.926	0.013	0.013	0.000	0.000	0.000	0.000
62	A	1144	ASN	0	-0.042	-0.020	17.432	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	1145	PHE	0	0.028	0.015	15.084	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	1146	HIS	0	-0.025	0.002	14.340	0.005	0.005	0.000	0.000	0.000	0.000
65	A	1147	SER	0	0.058	0.009	16.734	0.010	0.010	0.000	0.000	0.000	0.000
66	A	1148	LEU	0	-0.014	0.027	16.570	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	1149	TYR	0	-0.011	-0.049	12.142	0.012	0.012	0.000	0.000	0.000	0.000
68	A	1150	SER	0	-0.014	-0.009	14.769	0.020	0.020	0.000	0.000	0.000	0.000
69	A	1151	ASN	0	0.005	-0.029	17.128	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	1152	PHE	0	0.032	0.025	11.915	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	1153	LEU	0	-0.028	-0.017	12.479	0.000	0.000	0.000	0.000	0.000	0.000
72	A	1154	ASP	-1	-0.893	-0.937	16.130	0.143	0.143	0.000	0.000	0.000	0.000
73	A	1155	THR	0	-0.075	-0.053	18.541	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	1156	LEU	0	-0.037	-0.010	13.278	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	1157	LYS	1	0.887	0.952	17.411	-0.112	-0.112	0.000	0.000	0.000	0.000
76	A	1158	ASN	0	0.079	0.046	14.388	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	1159	PRO	0	0.018	-0.004	16.119	0.031	0.031	0.000	0.000	0.000	0.000
78	A	1160	GLU	-1	-0.878	-0.940	15.746	0.224	0.224	0.000	0.000	0.000	0.000
79	A	1161	PHE	0	0.005	-0.004	8.378	0.035	0.035	0.000	0.000	0.000	0.000
80	A	1162	ASN	0	0.013	-0.008	12.230	0.070	0.070	0.000	0.000	0.000	0.000
81	A	1163	LYS	1	0.974	0.993	14.531	-0.229	-0.229	0.000	0.000	0.000	0.000
82	A	1164	MET	0	-0.042	-0.003	9.759	0.054	0.054	0.000	0.000	0.000	0.000
83	A	1165	VAL	0	0.080	0.045	9.749	0.056	0.056	0.000	0.000	0.000	0.000
84	A	1166	LEU	0	-0.006	0.025	11.047	0.000	0.000	0.000	0.000	0.000	0.000
85	A	1167	ASN	0	-0.012	-0.025	12.780	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	1168	GLU	-1	-0.869	-0.936	7.072	1.004	1.004	0.000	0.000	0.000	0.000
87	A	1169	THR	0	-0.023	-0.029	10.423	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	1170	TYR	0	0.016	-0.005	12.554	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	1171	ARG	1	0.894	0.948	10.081	-0.603	-0.603	0.000	0.000	0.000	0.000
90	A	1172	ASN	0	-0.027	-0.027	7.961	-0.097	-0.097	0.000	0.000	0.000	0.000
91	A	1173	ILE	0	0.004	0.010	11.902	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	1174	LYS	1	0.940	0.964	15.447	-0.215	-0.215	0.000	0.000	0.000	0.000
93	A	1175	VAL	0	0.010	0.043	11.875	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	1176	LEU	0	0.010	0.008	14.426	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	1177	LEU	0	-0.038	0.000	17.110	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	1178	THR	0	-0.043	-0.052	18.209	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	1179	SER	0	-0.017	-0.001	18.067	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	1180	ASP	-1	-0.857	-0.929	20.052	0.023	0.023	0.000	0.000	0.000	0.000
99	A	1181	LYS	1	0.790	0.909	22.103	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	1182	ALA	0	-0.009	-0.014	24.641	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	1183	ALA	0	0.030	0.002	25.740	0.004	0.004	0.000	0.000	0.000	0.000
102	A	1184	ALA	0	-0.009	-0.012	26.969	0.001	0.001	0.000	0.000	0.000	0.000
103	A	1185	ASN	0	0.075	0.037	21.382	0.000	0.000	0.000	0.000	0.000	0.000
104	A	1186	PHE	0	0.005	0.004	22.845	0.008	0.008	0.000	0.000	0.000	0.000
105	A	1187	SER	0	0.034	-0.002	17.619	0.010	0.010	0.000	0.000	0.000	0.000
106	A	1188	ASP	-1	-0.805	-0.897	17.172	0.047	0.047	0.000	0.000	0.000	0.000
107	A	1189	ARG	1	0.893	0.962	18.256	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	1190	SER	0	-0.082	-0.052	18.935	0.008	0.008	0.000	0.000	0.000	0.000
109	A	1191	LEU	0	0.024	0.027	12.842	0.012	0.012	0.000	0.000	0.000	0.000
110	A	1192	LEU	0	0.010	0.017	15.748	0.025	0.025	0.000	0.000	0.000	0.000
111	A	1193	LYS	1	0.932	0.962	17.795	-0.060	-0.060	0.000	0.000	0.000	0.000
112	A	1194	ASN	0	-0.026	-0.015	15.653	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	1195	LEU	0	0.033	0.012	11.449	0.017	0.017	0.000	0.000	0.000	0.000
114	A	1196	GLY	0	0.038	0.022	15.414	0.012	0.012	0.000	0.000	0.000	0.000
115	A	1197	HIS	0	-0.059	-0.049	18.714	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	1198	TRP	0	-0.006	-0.007	12.665	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	1199	LEU	0	0.015	0.007	16.728	0.007	0.007	0.000	0.000	0.000	0.000
118	A	1200	GLY	0	-0.002	0.038	17.803	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	1201	MET	0	-0.020	-0.021	18.739	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	1202	ILE	0	-0.025	-0.012	14.747	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	1203	THR	0	-0.042	-0.039	18.733	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	1204	LEU	0	0.033	0.015	21.426	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	1205	ALA	0	0.003	0.000	22.885	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	1206	LYS	1	0.813	0.939	18.857	-0.178	-0.178	0.000	0.000	0.000	0.000
125	A	1207	ASN	0	-0.034	-0.020	24.098	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	1208	LYS	1	0.919	0.958	21.540	-0.148	-0.148	0.000	0.000	0.000	0.000
127	A	1209	PRO	0	0.033	0.011	24.274	0.003	0.003	0.000	0.000	0.000	0.000
128	A	1210	ILE	0	0.010	-0.001	21.938	0.010	0.010	0.000	0.000	0.000	0.000
129	A	1211	LEU	0	-0.014	-0.002	23.244	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	1212	HIS	0	0.037	0.011	24.084	0.006	0.006	0.000	0.000	0.000	0.000
131	A	1213	THR	0	0.001	-0.001	23.071	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	1214	ASP	-1	-0.986	-0.967	19.903	0.188	0.188	0.000	0.000	0.000	0.000
133	A	1215	LEU	0	-0.018	-0.040	20.566	0.006	0.006	0.000	0.000	0.000	0.000
134	A	1216	ASP	-1	-0.851	-0.918	22.880	0.077	0.077	0.000	0.000	0.000	0.000
135	A	1217	VAL	0	0.032	0.004	24.693	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	1218	LYS	1	0.958	0.974	26.892	-0.062	-0.062	0.000	0.000	0.000	0.000
137	A	1219	SER	0	0.014	0.007	29.177	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	1220	LEU	0	0.027	0.023	23.625	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	1221	LEU	0	-0.029	-0.020	27.684	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	1222	LEU	0	-0.033	-0.015	30.233	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	1223	GLU	-1	-0.684	-0.833	27.695	0.061	0.061	0.000	0.000	0.000	0.000
142	A	1224	ALA	0	-0.016	-0.029	28.352	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	1225	TYR	0	-0.087	-0.047	30.078	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	1226	VAL	0	-0.026	-0.011	32.984	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	1227	LYS	1	0.859	0.960	27.529	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	1228	GLY	0	0.077	0.057	32.505	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	1229	GLN	0	0.066	-0.010	31.749	0.005	0.005	0.000	0.000	0.000	0.000
148	A	1230	GLN	0	-0.018	0.000	27.579	0.003	0.003	0.000	0.000	0.000	0.000
149	A	1231	GLU	-1	-0.805	-0.912	26.807	0.041	0.041	0.000	0.000	0.000	0.000
150	A	1232	LEU	0	0.012	0.014	27.125	0.007	0.007	0.000	0.000	0.000	0.000
151	A	1233	LEU	0	-0.099	-0.056	27.045	0.002	0.002	0.000	0.000	0.000	0.000
152	A	1234	TYR	0	-0.030	-0.015	20.732	0.003	0.003	0.000	0.000	0.000	0.000
153	A	1235	VAL	0	0.030	0.019	23.735	0.008	0.008	0.000	0.000	0.000	0.000
154	A	1236	VAL	0	0.009	0.016	25.551	0.006	0.006	0.000	0.000	0.000	0.000
155	A	1237	PRO	0	0.023	0.002	24.856	0.003	0.003	0.000	0.000	0.000	0.000
156	A	1238	PHE	0	-0.053	-0.013	18.901	0.006	0.006	0.000	0.000	0.000	0.000
157	A	1239	VAL	0	0.022	-0.010	23.111	0.008	0.008	0.000	0.000	0.000	0.000
158	A	1240	ALA	0	0.010	0.000	25.529	0.002	0.002	0.000	0.000	0.000	0.000
159	A	1241	LYS	1	0.872	0.936	21.753	-0.079	-0.079	0.000	0.000	0.000	0.000
160	A	1242	VAL	0	-0.004	0.018	21.809	0.005	0.005	0.000	0.000	0.000	0.000
161	A	1243	LEU	0	0.047	0.003	23.157	0.001	0.001	0.000	0.000	0.000	0.000
162	A	1244	GLU	-1	-0.873	-0.911	25.125	0.078	0.078	0.000	0.000	0.000	0.000
163	A	1245	SER	0	-0.068	-0.031	23.153	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	1246	SER	0	-0.060	-0.048	25.546	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	1247	ILE	0	0.031	0.029	28.612	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	1248	ARG	1	0.893	0.946	24.288	-0.095	-0.095	0.000	0.000	0.000	0.000
167	A	1249	SER	0	0.021	0.033	27.655	0.002	0.002	0.000	0.000	0.000	0.000
168	A	1250	VAL	0	-0.009	-0.017	29.081	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	1251	VAL	0	-0.025	-0.013	30.562	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	1252	PHE	0	-0.007	0.002	27.246	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	1253	ARG	1	0.963	1.038	31.054	-0.063	-0.063	0.000	0.000	0.000	0.000
172	A	1254	PRO	0	0.013	0.024	33.079	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	1255	PRO	0	0.011	-0.002	36.053	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1256	ASN	0	0.004	-0.029	32.994	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1257	PRO	0	0.054	0.016	35.590	0.000	0.000	0.000	0.000	0.000	0.000
176	A	1258	TRP	0	0.018	0.011	26.372	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	1259	THR	0	0.003	-0.041	31.220	0.002	0.002	0.000	0.000	0.000	0.000
178	A	1260	MET	0	-0.004	-0.002	32.409	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	1261	ALA	0	-0.036	0.000	34.525	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	1262	ILE	0	-0.024	-0.014	28.867	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	1263	MET	0	0.018	0.008	32.922	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1264	ASN	0	0.045	0.018	34.747	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	1265	VAL	0	0.008	0.010	33.977	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	1266	LEU	0	-0.018	-0.015	30.642	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	1267	ALA	0	0.028	0.016	34.926	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	1268	GLU	-1	-0.802	-0.896	38.436	0.036	0.036	0.000	0.000	0.000	0.000
187	A	1269	LEU	0	-0.025	-0.021	33.203	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	1270	HIS	0	-0.072	-0.030	37.383	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	1271	GLN	0	-0.064	-0.028	38.629	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	1272	GLU	-1	-0.821	-0.909	39.533	0.029	0.029	0.000	0.000	0.000	0.000
191	A	1273	HIS	0	-0.096	-0.070	40.844	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1274	ASP	-1	-0.884	-0.941	39.036	0.024	0.024	0.000	0.000	0.000	0.000
193	A	1275	LEU	0	-0.078	-0.007	33.841	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1276	LYS	1	0.905	0.957	31.203	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	1277	LEU	0	0.079	0.014	36.552	0.002	0.002	0.000	0.000	0.000	0.000
196	A	1278	ASN	0	0.022	0.006	31.363	0.001	0.001	0.000	0.000	0.000	0.000
197	A	1279	LEU	0	0.006	0.009	29.900	0.003	0.003	0.000	0.000	0.000	0.000
198	A	1280	LYS	1	0.932	0.982	33.290	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	1281	PHE	0	0.016	0.007	33.840	0.001	0.001	0.000	0.000	0.000	0.000
200	A	1282	GLU	-1	-0.921	-0.972	28.031	0.060	0.060	0.000	0.000	0.000	0.000
201	A	1283	ILE	0	-0.005	-0.007	32.055	0.003	0.003	0.000	0.000	0.000	0.000
202	A	1284	GLU	-1	-0.860	-0.917	33.760	0.034	0.034	0.000	0.000	0.000	0.000
203	A	1285	VAL	0	-0.056	-0.025	31.193	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1286	LEU	0	-0.020	-0.004	28.945	0.002	0.002	0.000	0.000	0.000	0.000
205	A	1287	CYS	0	-0.029	-0.011	31.989	0.002	0.002	0.000	0.000	0.000	0.000
206	A	1288	LYS	1	0.996	1.001	35.330	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	1289	ASN	0	-0.017	-0.002	30.206	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1290	LEU	0	-0.080	-0.040	29.991	0.004	0.004	0.000	0.000	0.000	0.000
209	A	1291	ALA	0	-0.057	-0.028	33.525	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	1292	LEU	0	-0.023	-0.028	35.531	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	1293	ASP	-1	-0.826	-0.923	38.654	0.033	0.033	0.000	0.000	0.000	0.000
212	A	1294	ILE	0	0.021	-0.002	38.268	0.001	0.001	0.000	0.000	0.000	0.000
213	A	1295	ASN	0	-0.062	-0.035	40.638	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1296	GLU	-1	-0.973	-0.976	43.100	0.034	0.034	0.000	0.000	0.000	0.000
215	A	1297	LEU	0	-0.110	-0.039	37.535	0.001	0.001	0.000	0.000	0.000	0.000
216	A	1298	LYS	1	0.920	0.948	41.292	-0.039	-0.039	0.000	0.000	0.000	0.000
217	A	1299	PRO	0	0.022	0.018	41.051	0.002	0.002	0.000	0.000	0.000	0.000
218	A	1300	GLY	0	-0.011	0.006	41.335	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1301	ASN	0	-0.014	-0.013	42.961	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	1302	LEU	0	-0.013	-0.021	36.991	0.000	0.000	0.000	0.000	0.000	0.000
221	A	1303	LEU	0	-0.010	-0.002	36.480	0.001	0.001	0.000	0.000	0.000	0.000
222	A	1304	LYS	1	0.906	0.937	39.909	-0.031	-0.031	0.000	0.000	0.000	0.000
223	A	1305	ASP	-1	-0.867	-0.920	40.763	0.033	0.033	0.000	0.000	0.000	0.000
224	A	1306	LYS	1	0.889	0.923	40.625	-0.028	-0.028	0.000	0.000	0.000	0.000
225	A	1307	ASP	-1	-0.931	-0.947	40.919	0.031	0.031	0.000	0.000	0.000	0.000
226	A	1308	ARG	1	0.965	0.982	35.454	-0.047	-0.047	0.000	0.000	0.000	0.000
227	A	1309	LEU	0	-0.039	-0.031	36.437	0.002	0.002	0.000	0.000	0.000	0.000
228	A	1310	LYS	1	0.918	0.983	35.690	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	1311	ASN	0	-0.085	-0.058	35.633	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1312	LEU	0	-0.004	0.014	31.666	0.002	0.002	0.000	0.000	0.000	0.000
231	A	1313	ASP	-1	-0.916	-0.952	28.615	0.062	0.062	0.000	0.000	0.000	0.000
232	A	1314	GLU	-1	-0.972	-0.988	27.554	0.051	0.051	0.000	0.000	0.000	0.000
233	A	1315	GLN	0	-0.070	-0.049	23.354	0.016	0.016	0.000	0.000	0.000	0.000
234	A	1316	LEU	0	-0.092	-0.049	22.736	0.008	0.008	0.000	0.000	0.000	0.000
235	A	1317	SER	0	-0.003	-0.001	23.404	-0.002	-0.002	0.000	0.000	0.000	0.000

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