FMO DATABASE

FMODB ID: 1NKGZ

Calculation Name: 4IGI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IGI

Chain ID: A

ChEMBL ID:

UniProt ID: E9PWQ3

Base Structure: X-ray

Registration Date: 2023-09-23

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	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2194375.315828
FMO2-HF: Nuclear repulsion	2121024.232374
FMO2-HF: Total energy	-73351.083455
FMO2-MP2: Total energy	-73569.627674

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:1024:GLU)

Summations of interaction energy for fragment #1(A:1024:GLU)

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.
-20	-16.902	38.068	-19.402	-21.764	0.142

Interaction energy analysis for fragmet #1(A:1024:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.837 / q_NPA : -0.901

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	1026	ASP	-1	-0.716	-0.819	3.804	43.077	44.832	-0.026	-0.740	-0.989	0.003
4	A	1027	VAL	0	0.000	-0.002	6.620	-1.862	-1.862	0.000	0.000	0.000	0.000
5	A	1028	VAL	0	-0.002	-0.004	9.552	-0.667	-0.667	0.000	0.000	0.000	0.000
6	A	1029	PHE	0	0.023	0.010	12.968	-0.643	-0.643	0.000	0.000	0.000	0.000
7	A	1030	LEU	0	-0.015	-0.007	16.162	-0.215	-0.215	0.000	0.000	0.000	0.000
8	A	1031	ILE	0	-0.011	-0.019	19.351	-0.348	-0.348	0.000	0.000	0.000	0.000
9	A	1032	ASH	0	-0.005	-0.031	22.219	-0.253	-0.253	0.000	0.000	0.000	0.000
10	A	1033	GLY	0	0.030	-0.003	25.932	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	1034	SER	0	0.010	-0.009	27.791	-0.380	-0.380	0.000	0.000	0.000	0.000
12	A	1035	GLU	-1	-0.780	-0.883	31.193	8.730	8.730	0.000	0.000	0.000	0.000
13	A	1036	GLY	0	-0.029	0.003	33.530	-0.143	-0.143	0.000	0.000	0.000	0.000
14	A	1037	VAL	0	-0.004	-0.002	27.304	0.002	0.002	0.000	0.000	0.000	0.000
15	A	1038	ARG	1	0.853	0.897	30.611	-8.648	-8.648	0.000	0.000	0.000	0.000
16	A	1039	SER	0	-0.046	-0.031	32.313	0.123	0.123	0.000	0.000	0.000	0.000
17	A	1040	GLY	0	0.047	0.027	30.352	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	1041	PHE	0	0.012	0.009	25.049	0.316	0.316	0.000	0.000	0.000	0.000
19	A	1042	PRO	0	-0.009	-0.015	26.535	0.396	0.396	0.000	0.000	0.000	0.000
20	A	1043	LEU	0	0.015	0.004	26.457	0.242	0.242	0.000	0.000	0.000	0.000
21	A	1044	LEU	0	0.024	0.020	22.581	0.346	0.346	0.000	0.000	0.000	0.000
22	A	1045	LYS	1	0.817	0.896	22.221	-10.587	-10.587	0.000	0.000	0.000	0.000
23	A	1046	ASP	-1	-0.857	-0.880	21.528	11.952	11.952	0.000	0.000	0.000	0.000
24	A	1047	PHE	0	0.060	0.023	18.839	0.463	0.463	0.000	0.000	0.000	0.000
25	A	1048	VAL	0	0.008	0.000	16.593	0.553	0.553	0.000	0.000	0.000	0.000
26	A	1049	GLN	0	-0.026	-0.023	16.645	0.668	0.668	0.000	0.000	0.000	0.000
27	A	1050	ARG	1	0.837	0.897	17.176	-11.231	-11.231	0.000	0.000	0.000	0.000
28	A	1051	VAL	0	0.013	0.013	13.283	0.458	0.458	0.000	0.000	0.000	0.000
29	A	1052	VAL	0	-0.027	-0.028	12.102	1.095	1.095	0.000	0.000	0.000	0.000
30	A	1053	GLU	-1	-0.944	-0.969	12.590	14.999	14.999	0.000	0.000	0.000	0.000
31	A	1054	SER	0	-0.054	-0.012	13.559	-0.164	-0.164	0.000	0.000	0.000	0.000
32	A	1055	LEU	0	-0.077	-0.028	8.394	1.398	1.398	0.000	0.000	0.000	0.000
33	A	1056	ASP	-1	-0.796	-0.871	6.854	28.219	28.219	0.000	0.000	0.000	0.000
34	A	1057	VAL	0	-0.018	-0.011	6.424	3.309	3.309	0.000	0.000	0.000	0.000
35	A	1058	GLY	0	0.007	-0.013	6.942	-2.286	-2.286	0.000	0.000	0.000	0.000
36	A	1059	PRO	0	-0.021	0.004	6.102	3.228	3.228	0.000	0.000	0.000	0.000
37	A	1060	ASP	-1	-0.884	-0.935	4.226	44.460	44.723	-0.001	-0.040	-0.222	0.000
38	A	1061	ARG	1	0.783	0.867	2.639	-27.115	-24.866	0.800	-1.212	-1.836	-0.013
39	A	1062	VAL	0	-0.002	0.018	2.362	3.325	4.521	3.009	-2.218	-1.987	-0.023
40	A	1063	ARG	1	0.826	0.915	4.561	-46.995	-46.833	-0.001	-0.012	-0.149	0.000
41	A	1064	VAL	0	0.027	0.001	7.166	-0.594	-0.594	0.000	0.000	0.000	0.000
42	A	1065	ALA	0	-0.032	-0.012	10.423	-0.579	-0.579	0.000	0.000	0.000	0.000
43	A	1066	LEU	0	-0.008	-0.001	13.545	-0.296	-0.296	0.000	0.000	0.000	0.000
44	A	1067	VAL	0	0.012	0.008	16.952	-0.400	-0.400	0.000	0.000	0.000	0.000
45	A	1068	GLN	0	-0.008	-0.015	19.978	-0.448	-0.448	0.000	0.000	0.000	0.000
46	A	1069	TYR	0	-0.023	-0.039	23.397	0.142	0.142	0.000	0.000	0.000	0.000
47	A	1070	SER	0	-0.039	-0.041	25.878	-0.135	-0.135	0.000	0.000	0.000	0.000
48	A	1071	ASP	-1	-0.813	-0.875	29.441	9.374	9.374	0.000	0.000	0.000	0.000
49	A	1072	ARG	1	0.825	0.901	29.102	-9.732	-9.732	0.000	0.000	0.000	0.000
50	A	1073	THR	0	0.026	0.006	23.534	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	1074	ARG	1	0.792	0.860	24.321	-11.669	-11.669	0.000	0.000	0.000	0.000
52	A	1075	PRO	0	-0.001	0.000	19.450	0.189	0.189	0.000	0.000	0.000	0.000
53	A	1076	GLU	-1	-0.791	-0.840	19.867	11.780	11.780	0.000	0.000	0.000	0.000
54	A	1077	PHE	0	-0.040	-0.033	14.041	-0.333	-0.333	0.000	0.000	0.000	0.000
55	A	1078	TYR	0	0.035	0.008	14.765	0.036	0.036	0.000	0.000	0.000	0.000
56	A	1079	LEU	0	0.029	0.031	8.688	0.143	0.143	0.000	0.000	0.000	0.000
57	A	1080	ASN	0	0.006	0.001	10.412	1.113	1.113	0.000	0.000	0.000	0.000
58	A	1081	SER	0	-0.068	-0.019	12.408	-1.309	-1.309	0.000	0.000	0.000	0.000
59	A	1082	HIS	0	0.008	0.006	13.270	-1.129	-1.129	0.000	0.000	0.000	0.000
60	A	1083	MET	0	0.008	0.002	11.178	1.316	1.316	0.000	0.000	0.000	0.000
61	A	1084	ASP	-1	-0.762	-0.900	11.514	18.289	18.289	0.000	0.000	0.000	0.000
62	A	1085	GLN	0	0.051	0.018	12.696	-1.082	-1.082	0.000	0.000	0.000	0.000
63	A	1086	GLN	0	-0.012	0.001	13.938	-1.306	-1.306	0.000	0.000	0.000	0.000
64	A	1087	GLY	0	0.012	0.010	16.245	-0.822	-0.822	0.000	0.000	0.000	0.000
65	A	1088	VAL	0	0.008	0.002	12.028	-0.635	-0.635	0.000	0.000	0.000	0.000
66	A	1089	ILE	0	0.028	0.020	15.504	-0.887	-0.887	0.000	0.000	0.000	0.000
67	A	1090	SER	0	-0.062	-0.051	18.038	-1.052	-1.052	0.000	0.000	0.000	0.000
68	A	1091	ALA	0	-0.064	-0.031	18.193	-0.726	-0.726	0.000	0.000	0.000	0.000
69	A	1092	ILE	0	0.034	0.025	16.108	-0.555	-0.555	0.000	0.000	0.000	0.000
70	A	1093	ARG	1	0.921	0.950	20.351	-13.138	-13.138	0.000	0.000	0.000	0.000
71	A	1094	ARG	1	0.925	0.973	21.603	-13.283	-13.283	0.000	0.000	0.000	0.000
72	A	1095	LEU	0	-0.024	0.020	20.691	-0.360	-0.360	0.000	0.000	0.000	0.000
73	A	1096	THR	0	0.014	0.006	24.990	-0.381	-0.381	0.000	0.000	0.000	0.000
74	A	1097	LEU	0	-0.024	0.007	27.514	0.243	0.243	0.000	0.000	0.000	0.000
75	A	1098	LEU	0	-0.067	-0.020	26.757	-0.235	-0.235	0.000	0.000	0.000	0.000
76	A	1099	GLY	0	0.040	0.025	29.225	-0.307	-0.307	0.000	0.000	0.000	0.000
77	A	1100	GLY	0	-0.022	-0.005	31.647	0.262	0.262	0.000	0.000	0.000	0.000
78	A	1101	PRO	0	-0.034	-0.003	33.958	0.000	0.000	0.000	0.000	0.000	0.000
79	A	1102	THR	0	0.041	0.006	33.454	-0.184	-0.184	0.000	0.000	0.000	0.000
80	A	1103	PRO	0	-0.014	0.015	28.596	0.161	0.161	0.000	0.000	0.000	0.000
81	A	1104	ASN	0	-0.005	0.002	29.551	-0.212	-0.212	0.000	0.000	0.000	0.000
82	A	1105	THR	0	0.067	0.018	24.459	0.438	0.438	0.000	0.000	0.000	0.000
83	A	1106	GLY	0	0.021	0.001	24.718	0.567	0.567	0.000	0.000	0.000	0.000
84	A	1107	ALA	0	-0.023	-0.024	24.932	0.463	0.463	0.000	0.000	0.000	0.000
85	A	1108	ALA	0	-0.001	0.000	23.344	0.427	0.427	0.000	0.000	0.000	0.000
86	A	1109	LEU	0	0.004	-0.001	20.095	0.740	0.740	0.000	0.000	0.000	0.000
87	A	1110	GLU	-1	-0.772	-0.886	19.990	13.468	13.468	0.000	0.000	0.000	0.000
88	A	1111	PHE	0	-0.030	-0.006	20.772	0.518	0.518	0.000	0.000	0.000	0.000
89	A	1112	VAL	0	0.055	0.013	15.830	0.568	0.568	0.000	0.000	0.000	0.000
90	A	1113	LEU	0	-0.007	-0.001	15.723	0.956	0.956	0.000	0.000	0.000	0.000
91	A	1114	ARG	1	0.820	0.892	16.770	-12.969	-12.969	0.000	0.000	0.000	0.000
92	A	1115	ASN	0	-0.072	-0.043	18.607	-0.219	-0.219	0.000	0.000	0.000	0.000
93	A	1116	ILE	0	-0.042	-0.015	13.992	0.155	0.155	0.000	0.000	0.000	0.000
94	A	1117	LEU	0	-0.015	0.010	11.269	1.355	1.355	0.000	0.000	0.000	0.000
95	A	1118	THR	0	0.029	0.021	13.033	0.334	0.334	0.000	0.000	0.000	0.000
96	A	1119	SER	0	0.047	0.018	11.218	0.040	0.040	0.000	0.000	0.000	0.000
97	A	1120	SER	0	-0.051	-0.021	12.281	0.853	0.853	0.000	0.000	0.000	0.000
98	A	1121	THR	0	-0.037	-0.026	14.177	-0.423	-0.423	0.000	0.000	0.000	0.000
99	A	1122	GLY	0	0.031	-0.003	10.499	-0.188	-0.188	0.000	0.000	0.000	0.000
100	A	1123	SER	0	-0.045	-0.013	8.390	3.913	3.913	0.000	0.000	0.000	0.000
101	A	1124	ARG	1	0.802	0.862	1.825	-88.963	-90.567	14.029	-5.650	-6.776	0.058
102	A	1125	ILE	0	0.000	-0.002	6.610	3.122	3.122	0.000	0.000	0.000	0.000
103	A	1126	ALA	0	-0.048	-0.022	8.897	-0.523	-0.523	0.000	0.000	0.000	0.000
104	A	1127	GLU	-1	-0.925	-0.966	4.897	52.165	52.329	-0.001	-0.001	-0.162	0.000
105	A	1128	GLY	0	-0.012	-0.007	5.842	4.937	4.937	0.000	0.000	0.000	0.000
106	A	1129	VAL	0	-0.062	-0.016	2.567	-1.809	0.351	2.139	-1.448	-2.851	0.011
107	A	1130	PRO	0	-0.004	0.003	3.849	-6.522	-6.209	0.001	-0.064	-0.250	0.000
108	A	1131	GLN	0	0.003	-0.008	6.498	-1.404	-1.404	0.000	0.000	0.000	0.000
109	A	1132	LEU	0	-0.011	-0.002	8.162	-2.410	-2.410	0.000	0.000	0.000	0.000
110	A	1133	LEU	0	0.006	0.008	10.974	0.026	0.026	0.000	0.000	0.000	0.000
111	A	1134	ILE	0	0.024	0.011	13.315	-0.904	-0.904	0.000	0.000	0.000	0.000
112	A	1135	VAL	0	-0.001	-0.001	16.363	-0.196	-0.196	0.000	0.000	0.000	0.000
113	A	1136	LEU	0	-0.009	0.002	19.439	-0.304	-0.304	0.000	0.000	0.000	0.000
114	A	1137	THR	0	-0.004	-0.036	22.665	-0.211	-0.211	0.000	0.000	0.000	0.000
115	A	1138	ALA	0	-0.003	-0.005	26.316	0.020	0.020	0.000	0.000	0.000	0.000
116	A	1139	GLU	-1	-0.791	-0.850	29.737	9.385	9.385	0.000	0.000	0.000	0.000
117	A	1140	PRO	0	-0.004	0.004	30.617	0.273	0.273	0.000	0.000	0.000	0.000
118	A	1141	SER	0	-0.026	-0.013	29.380	0.048	0.048	0.000	0.000	0.000	0.000
119	A	1142	GLY	0	-0.021	-0.009	31.062	-0.300	-0.300	0.000	0.000	0.000	0.000
120	A	1143	ASP	-1	-0.843	-0.912	29.353	10.384	10.384	0.000	0.000	0.000	0.000
121	A	1144	ASP	-1	-0.774	-0.890	31.213	10.089	10.089	0.000	0.000	0.000	0.000
122	A	1145	VAL	0	0.064	0.013	26.288	0.329	0.329	0.000	0.000	0.000	0.000
123	A	1146	ARG	1	0.880	0.954	26.390	-9.524	-9.524	0.000	0.000	0.000	0.000
124	A	1147	GLY	0	-0.042	-0.012	26.887	0.317	0.317	0.000	0.000	0.000	0.000
125	A	1148	PRO	0	0.067	0.031	24.266	0.373	0.373	0.000	0.000	0.000	0.000
126	A	1149	SER	0	-0.054	-0.023	22.446	0.622	0.622	0.000	0.000	0.000	0.000
127	A	1150	VAL	0	-0.027	-0.014	21.892	0.555	0.555	0.000	0.000	0.000	0.000
128	A	1151	VAL	0	-0.005	0.003	21.402	0.567	0.567	0.000	0.000	0.000	0.000
129	A	1152	LEU	0	-0.014	-0.016	17.907	0.726	0.726	0.000	0.000	0.000	0.000
130	A	1153	LYS	1	0.786	0.921	17.364	-12.480	-12.480	0.000	0.000	0.000	0.000
131	A	1154	GLN	0	-0.067	-0.044	17.776	0.532	0.532	0.000	0.000	0.000	0.000
132	A	1155	GLY	0	-0.015	0.004	17.403	0.283	0.283	0.000	0.000	0.000	0.000
133	A	1156	GLY	0	-0.004	0.005	13.574	1.049	1.049	0.000	0.000	0.000	0.000
134	A	1157	ALA	0	-0.026	-0.007	12.416	1.604	1.604	0.000	0.000	0.000	0.000
135	A	1158	VAL	0	-0.003	-0.014	11.540	-1.074	-1.074	0.000	0.000	0.000	0.000
136	A	1159	PRO	0	-0.038	-0.018	13.972	0.427	0.427	0.000	0.000	0.000	0.000
137	A	1160	ILE	0	0.002	0.003	13.953	-0.368	-0.368	0.000	0.000	0.000	0.000
138	A	1161	GLY	0	0.009	0.012	17.835	0.048	0.048	0.000	0.000	0.000	0.000
139	A	1162	ILE	0	-0.012	-0.015	18.994	-0.335	-0.335	0.000	0.000	0.000	0.000
140	A	1163	GLY	0	0.046	0.005	22.869	-0.080	-0.080	0.000	0.000	0.000	0.000
141	A	1164	ILE	0	-0.039	-0.034	25.123	-0.134	-0.134	0.000	0.000	0.000	0.000
142	A	1165	GLY	0	0.012	0.007	28.678	-0.135	-0.135	0.000	0.000	0.000	0.000
143	A	1166	ASN	0	-0.060	-0.038	32.474	-0.144	-0.144	0.000	0.000	0.000	0.000
144	A	1167	ALA	0	-0.022	0.018	28.637	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	1168	ASP	-1	-0.789	-0.897	30.666	9.193	9.193	0.000	0.000	0.000	0.000
146	A	1169	ILE	0	0.029	-0.002	29.246	0.368	0.368	0.000	0.000	0.000	0.000
147	A	1170	SER	0	0.014	0.016	28.503	0.449	0.449	0.000	0.000	0.000	0.000
148	A	1171	GLU	-1	-0.856	-0.925	28.206	10.363	10.363	0.000	0.000	0.000	0.000
149	A	1172	MET	0	-0.024	-0.004	24.687	0.668	0.668	0.000	0.000	0.000	0.000
150	A	1173	GLN	0	-0.013	-0.006	23.769	0.476	0.476	0.000	0.000	0.000	0.000
151	A	1174	THR	0	-0.070	-0.030	24.215	0.299	0.299	0.000	0.000	0.000	0.000
152	A	1175	ILE	0	-0.015	-0.023	20.919	0.434	0.434	0.000	0.000	0.000	0.000
153	A	1176	SER	0	-0.012	-0.005	19.795	0.889	0.889	0.000	0.000	0.000	0.000
154	A	1177	PHE	0	0.006	-0.002	15.375	-0.445	-0.445	0.000	0.000	0.000	0.000
155	A	1178	ILE	0	0.015	-0.006	18.656	-0.436	-0.436	0.000	0.000	0.000	0.000
156	A	1179	PRO	0	0.031	-0.002	21.107	0.168	0.168	0.000	0.000	0.000	0.000
157	A	1180	ASP	-1	-0.814	-0.896	20.210	13.430	13.430	0.000	0.000	0.000	0.000
158	A	1181	PHE	0	-0.041	-0.027	14.999	0.197	0.197	0.000	0.000	0.000	0.000
159	A	1182	ALA	0	-0.029	0.011	19.888	0.226	0.226	0.000	0.000	0.000	0.000
160	A	1183	VAL	0	-0.015	-0.011	21.407	-0.232	-0.232	0.000	0.000	0.000	0.000
161	A	1184	ALA	0	0.000	0.009	24.218	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	1185	ILE	0	-0.012	0.004	25.629	-0.122	-0.122	0.000	0.000	0.000	0.000
163	A	1186	PRO	0	0.040	0.015	28.931	-0.056	-0.056	0.000	0.000	0.000	0.000
164	A	1187	THR	0	-0.024	-0.053	31.267	-0.165	-0.165	0.000	0.000	0.000	0.000
165	A	1188	PHE	0	0.097	0.036	27.640	0.206	0.206	0.000	0.000	0.000	0.000
166	A	1189	ARG	1	0.843	0.917	28.537	-8.202	-8.202	0.000	0.000	0.000	0.000
167	A	1190	GLU	-1	-0.771	-0.848	29.258	8.978	8.978	0.000	0.000	0.000	0.000
168	A	1191	LEU	0	0.025	0.035	22.627	0.233	0.233	0.000	0.000	0.000	0.000
169	A	1192	GLY	0	0.011	0.001	23.910	0.426	0.426	0.000	0.000	0.000	0.000
170	A	1193	THR	0	-0.094	-0.068	23.925	0.267	0.267	0.000	0.000	0.000	0.000
171	A	1194	ILE	0	0.015	0.008	22.227	0.058	0.058	0.000	0.000	0.000	0.000
172	A	1195	GLN	0	0.015	0.001	18.522	1.011	1.011	0.000	0.000	0.000	0.000
173	A	1196	GLN	0	-0.037	-0.021	17.257	0.657	0.657	0.000	0.000	0.000	0.000
174	A	1197	VAL	0	0.053	0.028	17.425	0.604	0.604	0.000	0.000	0.000	0.000
175	A	1198	ILE	0	-0.016	0.000	15.633	0.677	0.677	0.000	0.000	0.000	0.000
176	A	1199	SER	0	0.028	0.007	13.677	1.418	1.418	0.000	0.000	0.000	0.000
177	A	1200	GLU	-1	-0.861	-0.930	12.647	15.659	15.659	0.000	0.000	0.000	0.000
178	A	1201	ARG	1	0.802	0.899	13.065	-14.253	-14.253	0.000	0.000	0.000	0.000
179	A	1202	VAL	0	0.017	0.003	8.867	1.299	1.299	0.000	0.000	0.000	0.000
180	A	1203	ILE	0	-0.039	-0.017	8.608	2.700	2.700	0.000	0.000	0.000	0.000
181	A	1204	GLN	0	-0.048	-0.028	8.768	1.074	1.074	0.000	0.000	0.000	0.000
182	A	1205	LEU	0	0.014	0.014	9.536	0.588	0.588	0.000	0.000	0.000	0.000
183	A	1206	ASN	0	-0.017	-0.013	5.586	2.142	2.142	0.000	0.000	0.000	0.000
184	A	1207	ARG	1	0.930	0.945	1.744	-112.696	-116.256	18.119	-8.017	-6.542	0.106
185	A	1208	GLU	-1	-0.907	-0.946	7.251	31.120	31.120	0.000	0.000	0.000	0.000
186	A	1209	GLU	-1	-0.865	-0.921	9.719	16.310	16.310	0.000	0.000	0.000	0.000
187	A	1210	LEU	0	-0.015	-0.019	8.624	-1.582	-1.582	0.000	0.000	0.000	0.000
188	A	1211	SER	0	-0.037	-0.017	11.155	-1.148	-1.148	0.000	0.000	0.000	0.000
189	A	1212	SER	0	-0.033	-0.010	13.400	-1.575	-1.575	0.000	0.000	0.000	0.000
190	A	1213	LEU	0	-0.055	-0.003	14.989	-1.286	-1.286	0.000	0.000	0.000	0.000
191	A	1214	LYS	1	0.821	0.894	16.388	-16.597	-16.597	0.000	0.000	0.000	0.000
192	A	1215	PRO	0	0.025	0.034	17.586	-0.381	-0.381	0.000	0.000	0.000	0.000
193	A	1216	ILE	0	-0.012	-0.008	19.783	-0.557	-0.557	0.000	0.000	0.000	0.000
194	A	1217	LEU	0	0.001	-0.002	21.621	0.070	0.070	0.000	0.000	0.000	0.000
195	A	1218	THR	0	-0.010	-0.022	25.465	-0.323	-0.323	0.000	0.000	0.000	0.000
196	A	1219	PRO	0	-0.019	0.006	28.199	-0.174	-0.174	0.000	0.000	0.000	0.000
197	A	1220	SER	0	0.030	0.021	30.116	-0.377	-0.377	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1024:GLU)