FMO DATABASE

FMODB ID: G57R1

Calculation Name: 4P9J-C-Xray372

Preferred Name: Ryanodine receptor 1

Target Type: SINGLE PROTEIN

Ligand Name:
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ligand 3-letter code:
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PDB ID: 4P9J

Chain ID: C

ChEMBL ID: CHEMBL3288

UniProt ID: P11716

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	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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1875962.341482
FMO2-HF: Nuclear repulsion	1804659.823947
FMO2-HF: Total energy	-71302.517534
FMO2-MP2: Total energy	-71509.35629

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(C:-2:SER)

Summations of interaction energy for fragment #1(C:-2:SER)

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.
-3.373	-1.878	-0.008	-0.68	-0.807	0.002

Interaction energy analysis for fragmet #1(C:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.022

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	C	0	ALA	0	0.048	0.034	3.813	-1.969	-0.474	-0.008	-0.680	-0.807	0.002
4	C	1070	ASP	-1	-0.889	-0.941	5.788	-0.995	-0.995	0.000	0.000	0.000	0.000
5	C	1071	ARG	1	0.907	0.941	8.269	1.046	1.046	0.000	0.000	0.000	0.000
6	C	1072	VAL	0	0.021	0.015	11.421	0.115	0.115	0.000	0.000	0.000	0.000
7	C	1073	ARG	1	0.788	0.910	14.462	0.489	0.489	0.000	0.000	0.000	0.000
8	C	1074	ILE	0	0.072	0.021	17.762	0.016	0.016	0.000	0.000	0.000	0.000
9	C	1075	PHE	0	-0.058	-0.029	20.638	0.014	0.014	0.000	0.000	0.000	0.000
10	C	1076	ARG	1	0.921	0.959	23.765	0.298	0.298	0.000	0.000	0.000	0.000
11	C	1077	ALA	0	0.051	0.044	26.367	0.009	0.009	0.000	0.000	0.000	0.000
12	C	1078	GLU	-1	-0.940	-0.982	30.010	-0.157	-0.157	0.000	0.000	0.000	0.000
13	C	1079	LYS	1	0.982	0.981	27.753	0.212	0.212	0.000	0.000	0.000	0.000
14	C	1080	SER	0	-0.053	0.016	32.818	0.004	0.004	0.000	0.000	0.000	0.000
15	C	1081	TYR	0	0.016	-0.001	34.153	0.009	0.009	0.000	0.000	0.000	0.000
16	C	1082	THR	0	-0.013	-0.047	34.046	-0.004	-0.004	0.000	0.000	0.000	0.000
17	C	1083	VAL	0	-0.027	0.013	35.569	0.008	0.008	0.000	0.000	0.000	0.000
18	C	1084	GLN	0	-0.012	-0.036	36.762	-0.002	-0.002	0.000	0.000	0.000	0.000
19	C	1085	SER	0	-0.006	0.002	39.174	0.003	0.003	0.000	0.000	0.000	0.000
20	C	1086	GLY	0	0.053	0.034	41.014	-0.003	-0.003	0.000	0.000	0.000	0.000
21	C	1087	ARG	1	0.922	0.967	40.459	0.084	0.084	0.000	0.000	0.000	0.000
22	C	1088	TRP	0	0.011	0.007	37.221	0.002	0.002	0.000	0.000	0.000	0.000
23	C	1089	TYR	0	0.000	-0.053	36.839	-0.005	-0.005	0.000	0.000	0.000	0.000
24	C	1090	PHE	0	-0.052	-0.022	29.436	0.002	0.002	0.000	0.000	0.000	0.000
25	C	1091	GLU	-1	-0.710	-0.813	32.784	-0.125	-0.125	0.000	0.000	0.000	0.000
26	C	1092	PHE	0	0.012	-0.018	23.557	-0.010	-0.010	0.000	0.000	0.000	0.000
27	C	1093	GLU	-1	-0.911	-0.942	29.157	-0.146	-0.146	0.000	0.000	0.000	0.000
28	C	1094	ALA	0	-0.004	0.009	25.153	-0.017	-0.017	0.000	0.000	0.000	0.000
29	C	1095	VAL	0	0.028	0.025	25.111	0.016	0.016	0.000	0.000	0.000	0.000
30	C	1096	THR	0	-0.018	-0.025	20.491	0.013	0.013	0.000	0.000	0.000	0.000
31	C	1097	THR	0	0.021	-0.006	21.718	-0.002	-0.002	0.000	0.000	0.000	0.000
32	C	1098	GLY	0	-0.001	0.000	18.117	0.007	0.007	0.000	0.000	0.000	0.000
33	C	1099	GLU	-1	-0.840	-0.921	14.271	-0.451	-0.451	0.000	0.000	0.000	0.000
34	C	1100	MET	0	-0.025	0.009	17.265	-0.044	-0.044	0.000	0.000	0.000	0.000
35	C	1101	ARG	1	0.883	0.948	16.008	0.525	0.525	0.000	0.000	0.000	0.000
36	C	1102	VAL	0	0.026	0.011	21.921	-0.005	-0.005	0.000	0.000	0.000	0.000
37	C	1103	GLY	0	0.031	0.014	25.391	0.007	0.007	0.000	0.000	0.000	0.000
38	C	1104	TRP	0	0.008	0.011	27.881	0.001	0.001	0.000	0.000	0.000	0.000
39	C	1105	ALA	0	0.009	-0.008	25.685	-0.011	-0.011	0.000	0.000	0.000	0.000
40	C	1106	ARG	1	0.859	0.923	27.118	0.194	0.194	0.000	0.000	0.000	0.000
41	C	1107	PRO	0	0.051	0.018	27.654	-0.017	-0.017	0.000	0.000	0.000	0.000
42	C	1108	GLU	-1	-0.982	-0.993	26.415	-0.204	-0.204	0.000	0.000	0.000	0.000
43	C	1109	LEU	0	-0.007	-0.014	21.713	-0.008	-0.008	0.000	0.000	0.000	0.000
44	C	1110	ARG	1	0.805	0.873	19.378	0.317	0.317	0.000	0.000	0.000	0.000
45	C	1111	PRO	0	-0.011	-0.009	16.527	-0.018	-0.018	0.000	0.000	0.000	0.000
46	C	1112	ASP	-1	-0.938	-0.973	12.221	-0.931	-0.931	0.000	0.000	0.000	0.000
47	C	1113	VAL	0	-0.029	0.000	13.209	-0.080	-0.080	0.000	0.000	0.000	0.000
48	C	1114	GLU	-1	-0.963	-0.977	13.195	-0.789	-0.789	0.000	0.000	0.000	0.000
49	C	1115	LEU	0	0.023	-0.006	16.207	0.054	0.054	0.000	0.000	0.000	0.000
50	C	1116	GLY	0	0.038	0.019	19.985	0.000	0.000	0.000	0.000	0.000	0.000
51	C	1117	ALA	0	-0.020	-0.013	17.278	0.019	0.019	0.000	0.000	0.000	0.000
52	C	1118	ASP	-1	-0.819	-0.903	19.226	-0.355	-0.355	0.000	0.000	0.000	0.000
53	C	1119	GLU	-1	-0.740	-0.863	21.657	-0.252	-0.252	0.000	0.000	0.000	0.000
54	C	1120	LEU	0	-0.083	-0.032	22.671	0.021	0.021	0.000	0.000	0.000	0.000
55	C	1121	ALA	0	-0.033	-0.031	23.365	0.002	0.002	0.000	0.000	0.000	0.000
56	C	1122	TYR	0	0.015	0.033	25.220	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	1123	VAL	0	-0.065	-0.028	22.075	0.006	0.006	0.000	0.000	0.000	0.000
58	C	1124	PHE	0	0.030	0.024	25.188	0.000	0.000	0.000	0.000	0.000	0.000
59	C	1125	ASN	0	-0.037	-0.028	18.259	0.005	0.005	0.000	0.000	0.000	0.000
60	C	1126	GLY	0	0.086	0.028	22.714	0.016	0.016	0.000	0.000	0.000	0.000
61	C	1127	HIS	0	-0.100	-0.043	16.487	0.047	0.047	0.000	0.000	0.000	0.000
62	C	1128	ARG	1	0.920	0.929	16.493	0.275	0.275	0.000	0.000	0.000	0.000
63	C	1129	GLY	0	0.001	0.030	22.928	0.020	0.020	0.000	0.000	0.000	0.000
64	C	1130	GLN	0	0.020	0.003	19.228	-0.019	-0.019	0.000	0.000	0.000	0.000
65	C	1131	ARG	1	0.830	0.937	24.213	0.149	0.149	0.000	0.000	0.000	0.000
66	C	1132	TRP	0	-0.047	-0.038	16.790	-0.022	-0.022	0.000	0.000	0.000	0.000
67	C	1133	HIS	0	-0.013	-0.028	23.433	0.015	0.015	0.000	0.000	0.000	0.000
68	C	1134	LEU	0	-0.058	0.003	22.761	0.015	0.015	0.000	0.000	0.000	0.000
69	C	1135	GLY	0	0.021	0.019	20.196	0.006	0.006	0.000	0.000	0.000	0.000
70	C	1136	SER	0	-0.058	-0.037	19.633	0.018	0.018	0.000	0.000	0.000	0.000
71	C	1137	GLU	-1	-0.859	-0.935	21.932	-0.139	-0.139	0.000	0.000	0.000	0.000
72	C	1138	PRO	0	-0.054	-0.018	24.953	-0.013	-0.013	0.000	0.000	0.000	0.000
73	C	1139	PHE	0	0.057	0.010	26.277	0.007	0.007	0.000	0.000	0.000	0.000
74	C	1140	GLY	0	0.014	0.025	27.817	-0.011	-0.011	0.000	0.000	0.000	0.000
75	C	1141	ARG	1	0.942	0.959	28.641	0.124	0.124	0.000	0.000	0.000	0.000
76	C	1142	PRO	0	-0.043	-0.017	24.810	-0.007	-0.007	0.000	0.000	0.000	0.000
77	C	1143	TRP	0	-0.024	-0.011	21.590	0.009	0.009	0.000	0.000	0.000	0.000
78	C	1144	GLN	0	-0.065	-0.036	26.050	-0.002	-0.002	0.000	0.000	0.000	0.000
79	C	1145	SER	0	-0.095	-0.049	26.970	0.000	0.000	0.000	0.000	0.000	0.000
80	C	1146	GLY	0	0.013	0.004	27.981	0.012	0.012	0.000	0.000	0.000	0.000
81	C	1147	ASP	-1	-0.819	-0.875	29.229	-0.133	-0.133	0.000	0.000	0.000	0.000
82	C	1148	VAL	0	-0.024	-0.021	29.987	-0.011	-0.011	0.000	0.000	0.000	0.000
83	C	1149	VAL	0	-0.031	-0.015	27.954	0.006	0.006	0.000	0.000	0.000	0.000
84	C	1150	GLY	0	0.032	0.015	31.112	-0.001	-0.001	0.000	0.000	0.000	0.000
85	C	1151	CYS	0	-0.057	-0.023	30.410	-0.008	-0.008	0.000	0.000	0.000	0.000
86	C	1152	MET	0	0.009	0.003	33.096	0.007	0.007	0.000	0.000	0.000	0.000
87	C	1153	ILE	0	-0.019	0.002	33.177	-0.006	-0.006	0.000	0.000	0.000	0.000
88	C	1154	ASP	-1	-0.759	-0.892	36.309	-0.092	-0.092	0.000	0.000	0.000	0.000
89	C	1155	LEU	0	-0.042	-0.017	36.289	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	1156	THR	0	-0.097	-0.046	40.046	0.005	0.005	0.000	0.000	0.000	0.000
91	C	1157	GLU	-1	-0.938	-0.978	41.491	-0.085	-0.085	0.000	0.000	0.000	0.000
92	C	1158	ASN	0	-0.065	-0.016	38.296	-0.004	-0.004	0.000	0.000	0.000	0.000
93	C	1159	THR	0	0.000	-0.009	36.517	-0.005	-0.005	0.000	0.000	0.000	0.000
94	C	1160	ILE	0	0.004	0.007	30.897	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	1161	ILE	0	0.014	0.010	34.552	0.002	0.002	0.000	0.000	0.000	0.000
96	C	1162	PHE	0	0.009	-0.006	28.575	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	1163	THR	0	0.013	0.010	33.221	0.005	0.005	0.000	0.000	0.000	0.000
98	C	1164	LEU	0	0.016	0.011	29.922	-0.011	-0.011	0.000	0.000	0.000	0.000
99	C	1165	ASN	0	-0.019	-0.049	33.319	0.004	0.004	0.000	0.000	0.000	0.000
100	C	1166	GLY	0	-0.006	-0.004	35.763	0.007	0.007	0.000	0.000	0.000	0.000
101	C	1167	GLU	-1	-0.957	-0.965	37.107	-0.088	-0.088	0.000	0.000	0.000	0.000
102	C	1168	VAL	0	0.006	-0.005	36.180	-0.008	-0.008	0.000	0.000	0.000	0.000
103	C	1169	LEU	0	-0.091	-0.034	30.311	0.003	0.003	0.000	0.000	0.000	0.000
104	C	1170	MET	0	-0.016	0.002	34.283	-0.002	-0.002	0.000	0.000	0.000	0.000
105	C	1171	SER	0	-0.004	-0.011	32.372	-0.004	-0.004	0.000	0.000	0.000	0.000
106	C	1172	ASP	-1	-0.816	-0.921	30.321	-0.120	-0.120	0.000	0.000	0.000	0.000
107	C	1173	SER	0	-0.131	-0.068	33.230	0.005	0.005	0.000	0.000	0.000	0.000
108	C	1174	GLY	0	-0.003	-0.002	36.200	0.006	0.006	0.000	0.000	0.000	0.000
109	C	1175	SER	0	-0.063	-0.023	36.542	0.002	0.002	0.000	0.000	0.000	0.000
110	C	1176	GLU	-1	-0.774	-0.915	36.424	-0.095	-0.095	0.000	0.000	0.000	0.000
111	C	1177	THR	0	-0.090	-0.022	36.516	-0.004	-0.004	0.000	0.000	0.000	0.000
112	C	1178	ALA	0	-0.004	0.000	30.806	0.000	0.000	0.000	0.000	0.000	0.000
113	C	1179	PHE	0	0.016	-0.003	26.768	-0.005	-0.005	0.000	0.000	0.000	0.000
114	C	1180	ARG	1	0.914	0.948	32.874	0.108	0.108	0.000	0.000	0.000	0.000
115	C	1181	GLU	-1	-0.937	-0.959	35.108	-0.102	-0.102	0.000	0.000	0.000	0.000
116	C	1182	ILE	0	-0.044	-0.001	33.095	-0.004	-0.004	0.000	0.000	0.000	0.000
117	C	1183	GLU	-1	-0.902	-0.949	33.801	-0.129	-0.129	0.000	0.000	0.000	0.000
118	C	1184	ILE	0	0.024	0.016	34.691	-0.010	-0.010	0.000	0.000	0.000	0.000
119	C	1185	GLY	0	0.039	0.026	34.760	-0.008	-0.008	0.000	0.000	0.000	0.000
120	C	1186	ASP	-1	-0.907	-0.959	32.678	-0.142	-0.142	0.000	0.000	0.000	0.000
121	C	1187	GLY	0	-0.013	0.001	34.658	0.002	0.002	0.000	0.000	0.000	0.000
122	C	1188	PHE	0	-0.050	-0.039	30.727	-0.013	-0.013	0.000	0.000	0.000	0.000
123	C	1189	LEU	0	-0.017	-0.007	29.740	0.010	0.010	0.000	0.000	0.000	0.000
124	C	1190	PRO	0	0.003	0.028	29.778	-0.012	-0.012	0.000	0.000	0.000	0.000
125	C	1191	VAL	0	-0.053	-0.016	23.764	-0.010	-0.010	0.000	0.000	0.000	0.000
126	C	1192	CYS	0	0.023	0.011	23.868	0.007	0.007	0.000	0.000	0.000	0.000
127	C	1193	SER	0	0.022	0.000	18.340	-0.011	-0.011	0.000	0.000	0.000	0.000
128	C	1194	LEU	0	-0.025	-0.011	18.668	0.020	0.020	0.000	0.000	0.000	0.000
129	C	1195	GLY	0	0.076	0.045	14.584	-0.056	-0.056	0.000	0.000	0.000	0.000
130	C	1196	PRO	0	0.026	0.008	10.455	0.115	0.115	0.000	0.000	0.000	0.000
131	C	1197	GLY	0	-0.021	-0.022	13.601	0.040	0.040	0.000	0.000	0.000	0.000
132	C	1198	GLN	0	-0.030	0.015	16.335	0.091	0.091	0.000	0.000	0.000	0.000
133	C	1199	VAL	0	0.025	-0.002	18.738	-0.007	-0.007	0.000	0.000	0.000	0.000
134	C	1200	GLY	0	0.083	0.034	22.390	0.009	0.009	0.000	0.000	0.000	0.000
135	C	1201	HIS	0	-0.083	-0.027	24.949	-0.015	-0.015	0.000	0.000	0.000	0.000
136	C	1202	LEU	0	0.024	0.012	27.518	0.004	0.004	0.000	0.000	0.000	0.000
137	C	1203	ASN	0	-0.014	-0.012	29.798	0.007	0.007	0.000	0.000	0.000	0.000
138	C	1204	LEU	0	0.012	-0.008	31.474	0.001	0.001	0.000	0.000	0.000	0.000
139	C	1205	GLY	0	0.052	0.026	35.067	0.005	0.005	0.000	0.000	0.000	0.000
140	C	1206	GLN	0	-0.011	-0.020	35.384	0.005	0.005	0.000	0.000	0.000	0.000
141	C	1207	ASP	-1	-0.847	-0.887	39.982	-0.083	-0.083	0.000	0.000	0.000	0.000
142	C	1208	VAL	0	0.047	0.021	40.969	-0.003	-0.003	0.000	0.000	0.000	0.000
143	C	1209	SER	0	-0.099	-0.059	42.240	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	1210	SER	0	-0.040	-0.028	39.038	-0.002	-0.002	0.000	0.000	0.000	0.000
145	C	1211	LEU	0	-0.059	-0.020	36.958	-0.005	-0.005	0.000	0.000	0.000	0.000
146	C	1212	ARG	1	0.903	0.953	36.856	0.102	0.102	0.000	0.000	0.000	0.000
147	C	1213	PHE	0	-0.008	-0.030	35.649	0.007	0.007	0.000	0.000	0.000	0.000
148	C	1214	PHE	0	0.050	0.050	39.466	0.003	0.003	0.000	0.000	0.000	0.000
149	C	1215	ALA	0	-0.030	-0.027	40.863	0.003	0.003	0.000	0.000	0.000	0.000
150	C	1216	ILE	0	-0.100	-0.040	41.784	0.004	0.004	0.000	0.000	0.000	0.000
151	C	1217	CYS	0	-0.019	-0.004	40.010	0.001	0.001	0.000	0.000	0.000	0.000
152	C	1218	GLY	0	0.030	-0.003	40.311	-0.007	-0.007	0.000	0.000	0.000	0.000
153	C	1219	LEU	0	-0.028	-0.005	41.973	0.001	0.001	0.000	0.000	0.000	0.000
154	C	1220	GLN	0	-0.017	-0.021	45.007	0.003	0.003	0.000	0.000	0.000	0.000
155	C	1221	GLU	-1	-0.864	-0.926	43.589	-0.084	-0.084	0.000	0.000	0.000	0.000
156	C	1222	GLY	0	-0.028	0.004	45.258	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	1223	PHE	0	-0.041	-0.028	39.360	-0.003	-0.003	0.000	0.000	0.000	0.000
158	C	1224	GLU	-1	-0.921	-0.972	41.952	-0.085	-0.085	0.000	0.000	0.000	0.000
159	C	1225	PRO	0	-0.004	-0.006	39.509	-0.007	-0.007	0.000	0.000	0.000	0.000
160	C	1226	PHE	0	0.069	0.005	35.023	0.001	0.001	0.000	0.000	0.000	0.000
161	C	1227	ALA	0	-0.005	-0.009	38.092	0.001	0.001	0.000	0.000	0.000	0.000
162	C	1228	ILE	0	-0.016	0.014	39.015	0.003	0.003	0.000	0.000	0.000	0.000
163	C	1229	ASN	0	-0.040	-0.021	38.557	0.007	0.007	0.000	0.000	0.000	0.000
164	C	1230	MET	0	-0.076	-0.022	35.170	-0.004	-0.004	0.000	0.000	0.000	0.000
165	C	1231	GLN	0	-0.007	0.018	39.554	0.006	0.006	0.000	0.000	0.000	0.000
166	C	1232	ARG	1	0.849	0.909	38.500	0.107	0.107	0.000	0.000	0.000	0.000
167	C	1233	PRO	0	0.047	0.037	39.804	0.004	0.004	0.000	0.000	0.000	0.000
168	C	1234	VAL	0	0.004	-0.007	42.908	0.001	0.001	0.000	0.000	0.000	0.000
169	C	1235	THR	0	-0.013	-0.005	46.106	0.001	0.001	0.000	0.000	0.000	0.000
170	C	1236	THR	0	-0.026	-0.015	48.297	0.001	0.001	0.000	0.000	0.000	0.000
171	C	1237	TRP	0	0.051	0.024	51.911	0.001	0.001	0.000	0.000	0.000	0.000
172	C	1238	PHE	0	-0.008	-0.002	54.956	0.000	0.000	0.000	0.000	0.000	0.000
173	C	1239	SER	0	0.003	-0.008	58.290	0.002	0.002	0.000	0.000	0.000	0.000
174	C	1240	LYS	1	0.967	0.972	61.647	0.035	0.035	0.000	0.000	0.000	0.000
175	C	1241	SER	0	-0.007	-0.002	64.543	0.001	0.001	0.000	0.000	0.000	0.000
176	C	1242	LEU	0	0.092	0.047	65.126	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	1243	PRO	0	-0.010	-0.018	66.164	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	1244	GLN	0	-0.072	-0.021	61.118	0.000	0.000	0.000	0.000	0.000	0.000
179	C	1245	PHE	0	-0.049	-0.011	58.615	-0.002	-0.002	0.000	0.000	0.000	0.000
180	C	1246	GLU	-1	-0.957	-0.971	63.028	-0.039	-0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:-2:SER)