FMO DATABASE

FMODB ID: 89K7Y

Calculation Name: 4P9J-C-Xray372

Preferred Name: Ryanodine receptor 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

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	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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1877024.092369
FMO2-HF: Nuclear repulsion	1805720.979347
FMO2-HF: Total energy	-71303.113022
FMO2-MP2: Total energy	-71510.010863

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.
-3.367	-1.784	-0.006	-0.744	-0.832	0.003

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 : -0.018

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	0.051	0.034	3.784	-2.184	-0.601	-0.006	-0.744	-0.832	0.003
4	C	1070	ASP	-1	-0.884	-0.943	5.724	-0.983	-0.983	0.000	0.000	0.000	0.000
5	C	1071	ARG	1	0.918	0.950	8.238	0.999	0.999	0.000	0.000	0.000	0.000
6	C	1072	VAL	0	0.016	0.009	11.389	0.105	0.105	0.000	0.000	0.000	0.000
7	C	1073	ARG	1	0.769	0.889	14.431	0.465	0.465	0.000	0.000	0.000	0.000
8	C	1074	ILE	0	0.065	0.018	17.390	0.014	0.014	0.000	0.000	0.000	0.000
9	C	1075	PHE	0	-0.054	-0.028	20.607	0.015	0.015	0.000	0.000	0.000	0.000
10	C	1076	ARG	1	0.911	0.950	23.462	0.273	0.273	0.000	0.000	0.000	0.000
11	C	1077	ALA	0	0.061	0.045	26.299	0.008	0.008	0.000	0.000	0.000	0.000
12	C	1078	GLU	-1	-0.878	-0.930	29.946	-0.137	-0.137	0.000	0.000	0.000	0.000
13	C	1079	LYS	1	0.843	0.892	28.434	0.186	0.186	0.000	0.000	0.000	0.000
14	C	1080	SER	0	-0.046	0.001	32.758	0.003	0.003	0.000	0.000	0.000	0.000
15	C	1081	TYR	0	-0.042	-0.057	34.098	0.009	0.009	0.000	0.000	0.000	0.000
16	C	1082	THR	0	-0.015	-0.030	33.897	-0.004	-0.004	0.000	0.000	0.000	0.000
17	C	1083	VAL	0	-0.030	0.010	35.503	0.008	0.008	0.000	0.000	0.000	0.000
18	C	1084	GLN	0	-0.012	-0.031	36.692	-0.002	-0.002	0.000	0.000	0.000	0.000
19	C	1085	SER	0	-0.018	-0.004	39.105	0.003	0.003	0.000	0.000	0.000	0.000
20	C	1086	GLY	0	0.066	0.038	40.940	-0.003	-0.003	0.000	0.000	0.000	0.000
21	C	1087	ARG	1	0.883	0.940	40.404	0.080	0.080	0.000	0.000	0.000	0.000
22	C	1088	TRP	0	0.017	0.008	37.167	0.001	0.001	0.000	0.000	0.000	0.000
23	C	1089	TYR	0	-0.004	-0.046	36.769	-0.004	-0.004	0.000	0.000	0.000	0.000
24	C	1090	PHE	0	-0.047	-0.020	29.310	0.002	0.002	0.000	0.000	0.000	0.000
25	C	1091	GLU	-1	-0.701	-0.821	32.769	-0.117	-0.117	0.000	0.000	0.000	0.000
26	C	1092	PHE	0	0.021	-0.013	23.473	-0.009	-0.009	0.000	0.000	0.000	0.000
27	C	1093	GLU	-1	-0.895	-0.920	29.210	-0.142	-0.142	0.000	0.000	0.000	0.000
28	C	1094	ALA	0	0.007	0.013	25.228	-0.016	-0.016	0.000	0.000	0.000	0.000
29	C	1095	VAL	0	0.038	0.026	25.173	0.015	0.015	0.000	0.000	0.000	0.000
30	C	1096	THR	0	-0.023	-0.015	20.238	0.014	0.014	0.000	0.000	0.000	0.000
31	C	1097	THR	0	0.023	-0.008	21.658	0.000	0.000	0.000	0.000	0.000	0.000
32	C	1098	GLY	0	0.025	0.013	18.093	0.007	0.007	0.000	0.000	0.000	0.000
33	C	1099	GLU	-1	-0.834	-0.904	14.199	-0.408	-0.408	0.000	0.000	0.000	0.000
34	C	1100	MET	0	-0.030	0.005	17.238	-0.044	-0.044	0.000	0.000	0.000	0.000
35	C	1101	ARG	1	0.802	0.892	15.745	0.506	0.506	0.000	0.000	0.000	0.000
36	C	1102	VAL	0	0.032	0.012	21.895	-0.004	-0.004	0.000	0.000	0.000	0.000
37	C	1103	GLY	0	0.029	0.015	25.333	0.007	0.007	0.000	0.000	0.000	0.000
38	C	1104	TRP	0	-0.004	0.000	27.797	0.001	0.001	0.000	0.000	0.000	0.000
39	C	1105	ALA	0	0.014	-0.003	25.606	-0.010	-0.010	0.000	0.000	0.000	0.000
40	C	1106	ARG	1	0.871	0.940	27.065	0.177	0.177	0.000	0.000	0.000	0.000
41	C	1107	PRO	0	0.056	0.024	27.589	-0.015	-0.015	0.000	0.000	0.000	0.000
42	C	1108	GLU	-1	-0.819	-0.890	26.321	-0.198	-0.198	0.000	0.000	0.000	0.000
43	C	1109	LEU	0	0.004	-0.003	21.651	-0.009	-0.009	0.000	0.000	0.000	0.000
44	C	1110	ARG	1	0.753	0.824	19.244	0.290	0.290	0.000	0.000	0.000	0.000
45	C	1111	PRO	0	-0.013	-0.012	16.477	-0.018	-0.018	0.000	0.000	0.000	0.000
46	C	1112	ASP	-1	-0.942	-0.978	12.025	-0.845	-0.845	0.000	0.000	0.000	0.000
47	C	1113	VAL	0	-0.023	0.003	13.156	-0.073	-0.073	0.000	0.000	0.000	0.000
48	C	1114	GLU	-1	-0.895	-0.940	13.404	-0.663	-0.663	0.000	0.000	0.000	0.000
49	C	1115	LEU	0	0.021	-0.005	16.131	0.051	0.051	0.000	0.000	0.000	0.000
50	C	1116	GLY	0	0.042	0.027	19.907	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	1117	ALA	0	-0.022	-0.013	17.198	0.018	0.018	0.000	0.000	0.000	0.000
52	C	1118	ASP	-1	-0.798	-0.888	19.155	-0.318	-0.318	0.000	0.000	0.000	0.000
53	C	1119	GLU	-1	-0.743	-0.848	21.594	-0.229	-0.229	0.000	0.000	0.000	0.000
54	C	1120	LEU	0	-0.078	-0.029	22.542	0.019	0.019	0.000	0.000	0.000	0.000
55	C	1121	ALA	0	-0.032	-0.027	23.266	0.001	0.001	0.000	0.000	0.000	0.000
56	C	1122	TYR	0	0.014	0.030	25.145	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	1123	VAL	0	-0.066	-0.033	22.020	0.005	0.005	0.000	0.000	0.000	0.000
58	C	1124	PHE	0	0.040	0.031	25.102	0.000	0.000	0.000	0.000	0.000	0.000
59	C	1125	ASN	0	-0.045	-0.039	18.250	0.008	0.008	0.000	0.000	0.000	0.000
60	C	1126	GLY	0	0.095	0.026	22.655	0.015	0.015	0.000	0.000	0.000	0.000
61	C	1127	HIS	0	-0.110	-0.047	16.410	0.044	0.044	0.000	0.000	0.000	0.000
62	C	1128	ARG	1	0.911	0.929	16.070	0.280	0.280	0.000	0.000	0.000	0.000
63	C	1129	GLY	0	0.007	0.031	22.910	0.019	0.019	0.000	0.000	0.000	0.000
64	C	1130	GLN	0	0.019	0.003	19.232	-0.019	-0.019	0.000	0.000	0.000	0.000
65	C	1131	ARG	1	0.777	0.890	24.125	0.138	0.138	0.000	0.000	0.000	0.000
66	C	1132	TRP	0	-0.037	-0.037	16.399	-0.021	-0.021	0.000	0.000	0.000	0.000
67	C	1133	HIS	0	-0.005	-0.016	23.352	0.015	0.015	0.000	0.000	0.000	0.000
68	C	1134	LEU	0	-0.058	-0.001	22.664	0.014	0.014	0.000	0.000	0.000	0.000
69	C	1135	GLY	0	0.025	0.023	20.123	0.006	0.006	0.000	0.000	0.000	0.000
70	C	1136	SER	0	-0.044	-0.023	19.874	0.003	0.003	0.000	0.000	0.000	0.000
71	C	1137	GLU	-1	-0.827	-0.900	21.854	-0.131	-0.131	0.000	0.000	0.000	0.000
72	C	1138	PRO	0	-0.055	-0.022	24.873	-0.012	-0.012	0.000	0.000	0.000	0.000
73	C	1139	PHE	0	0.064	0.020	26.195	0.007	0.007	0.000	0.000	0.000	0.000
74	C	1140	GLY	0	0.011	0.024	27.729	-0.011	-0.011	0.000	0.000	0.000	0.000
75	C	1141	ARG	1	0.823	0.891	28.653	0.116	0.116	0.000	0.000	0.000	0.000
76	C	1142	PRO	0	-0.027	-0.010	24.830	-0.008	-0.008	0.000	0.000	0.000	0.000
77	C	1143	TRP	0	-0.018	-0.010	21.676	0.008	0.008	0.000	0.000	0.000	0.000
78	C	1144	GLN	0	-0.086	-0.039	26.026	0.000	0.000	0.000	0.000	0.000	0.000
79	C	1145	SER	0	-0.088	-0.062	26.881	0.000	0.000	0.000	0.000	0.000	0.000
80	C	1146	GLY	0	0.006	-0.001	27.953	0.012	0.012	0.000	0.000	0.000	0.000
81	C	1147	ASP	-1	-0.811	-0.883	29.152	-0.128	-0.128	0.000	0.000	0.000	0.000
82	C	1148	VAL	0	-0.032	-0.027	29.958	-0.010	-0.010	0.000	0.000	0.000	0.000
83	C	1149	VAL	0	-0.024	-0.007	27.751	0.006	0.006	0.000	0.000	0.000	0.000
84	C	1150	GLY	0	0.025	0.012	31.085	-0.001	-0.001	0.000	0.000	0.000	0.000
85	C	1151	CYS	0	-0.061	-0.021	30.398	-0.007	-0.007	0.000	0.000	0.000	0.000
86	C	1152	MET	0	0.014	0.005	33.009	0.007	0.007	0.000	0.000	0.000	0.000
87	C	1153	ILE	0	-0.015	0.003	33.118	-0.005	-0.005	0.000	0.000	0.000	0.000
88	C	1154	ASP	-1	-0.735	-0.863	36.227	-0.085	-0.085	0.000	0.000	0.000	0.000
89	C	1155	LEU	0	-0.051	-0.019	36.135	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	1156	THR	0	-0.082	-0.041	39.969	0.005	0.005	0.000	0.000	0.000	0.000
91	C	1157	GLU	-1	-0.938	-0.976	41.546	-0.078	-0.078	0.000	0.000	0.000	0.000
92	C	1158	ASN	0	-0.068	-0.020	38.232	-0.003	-0.003	0.000	0.000	0.000	0.000
93	C	1159	THR	0	-0.013	-0.015	36.404	-0.004	-0.004	0.000	0.000	0.000	0.000
94	C	1160	ILE	0	0.000	0.005	30.913	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	1161	ILE	0	0.021	0.013	34.468	0.002	0.002	0.000	0.000	0.000	0.000
96	C	1162	PHE	0	0.009	-0.003	28.516	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	1163	THR	0	0.009	0.006	33.132	0.005	0.005	0.000	0.000	0.000	0.000
98	C	1164	LEU	0	0.009	0.011	29.839	-0.010	-0.010	0.000	0.000	0.000	0.000
99	C	1165	ASN	0	-0.024	-0.044	33.294	0.003	0.003	0.000	0.000	0.000	0.000
100	C	1166	GLY	0	0.002	-0.002	35.736	0.007	0.007	0.000	0.000	0.000	0.000
101	C	1167	GLU	-1	-0.867	-0.900	36.910	-0.086	-0.086	0.000	0.000	0.000	0.000
102	C	1168	VAL	0	0.006	-0.009	36.156	-0.007	-0.007	0.000	0.000	0.000	0.000
103	C	1169	LEU	0	-0.064	-0.025	30.202	0.002	0.002	0.000	0.000	0.000	0.000
104	C	1170	MET	0	-0.016	0.004	34.201	-0.002	-0.002	0.000	0.000	0.000	0.000
105	C	1171	SER	0	0.007	-0.011	32.291	-0.003	-0.003	0.000	0.000	0.000	0.000
106	C	1172	ASP	-1	-0.828	-0.927	30.304	-0.113	-0.113	0.000	0.000	0.000	0.000
107	C	1173	SER	0	-0.124	-0.066	33.148	0.005	0.005	0.000	0.000	0.000	0.000
108	C	1174	GLY	0	-0.018	-0.010	36.115	0.006	0.006	0.000	0.000	0.000	0.000
109	C	1175	SER	0	-0.052	-0.018	36.521	0.004	0.004	0.000	0.000	0.000	0.000
110	C	1176	GLU	-1	-0.806	-0.920	36.338	-0.089	-0.089	0.000	0.000	0.000	0.000
111	C	1177	THR	0	-0.067	-0.014	36.378	-0.004	-0.004	0.000	0.000	0.000	0.000
112	C	1178	ALA	0	-0.002	0.001	30.765	0.001	0.001	0.000	0.000	0.000	0.000
113	C	1179	PHE	0	0.014	-0.007	26.631	-0.005	-0.005	0.000	0.000	0.000	0.000
114	C	1180	ARG	1	0.915	0.940	32.794	0.099	0.099	0.000	0.000	0.000	0.000
115	C	1181	GLU	-1	-0.926	-0.950	35.034	-0.093	-0.093	0.000	0.000	0.000	0.000
116	C	1182	ILE	0	-0.042	0.000	32.894	-0.004	-0.004	0.000	0.000	0.000	0.000
117	C	1183	GLU	-1	-0.901	-0.951	33.438	-0.120	-0.120	0.000	0.000	0.000	0.000
118	C	1184	ILE	0	0.021	0.008	34.623	-0.009	-0.009	0.000	0.000	0.000	0.000
119	C	1185	GLY	0	0.024	0.017	34.698	-0.007	-0.007	0.000	0.000	0.000	0.000
120	C	1186	ASP	-1	-0.919	-0.970	32.596	-0.132	-0.132	0.000	0.000	0.000	0.000
121	C	1187	GLY	0	-0.004	0.003	34.553	0.002	0.002	0.000	0.000	0.000	0.000
122	C	1188	PHE	0	-0.055	-0.041	30.798	-0.011	-0.011	0.000	0.000	0.000	0.000
123	C	1189	LEU	0	-0.017	0.005	29.572	0.009	0.009	0.000	0.000	0.000	0.000
124	C	1190	PRO	0	-0.005	0.025	29.703	-0.011	-0.011	0.000	0.000	0.000	0.000
125	C	1191	VAL	0	-0.040	-0.015	23.723	-0.010	-0.010	0.000	0.000	0.000	0.000
126	C	1192	CYS	0	0.008	0.008	23.911	0.007	0.007	0.000	0.000	0.000	0.000
127	C	1193	SER	0	0.030	0.002	18.318	-0.011	-0.011	0.000	0.000	0.000	0.000
128	C	1194	LEU	0	-0.021	-0.005	18.637	0.017	0.017	0.000	0.000	0.000	0.000
129	C	1195	GLY	0	0.078	0.043	14.552	-0.054	-0.054	0.000	0.000	0.000	0.000
130	C	1196	PRO	0	0.015	0.009	10.393	0.116	0.116	0.000	0.000	0.000	0.000
131	C	1197	GLY	0	-0.016	-0.021	13.568	0.037	0.037	0.000	0.000	0.000	0.000
132	C	1198	GLN	0	-0.049	0.012	15.907	0.097	0.097	0.000	0.000	0.000	0.000
133	C	1199	VAL	0	0.021	0.004	18.706	-0.007	-0.007	0.000	0.000	0.000	0.000
134	C	1200	GLY	0	0.087	0.037	22.357	0.008	0.008	0.000	0.000	0.000	0.000
135	C	1201	HIS	0	-0.105	-0.050	24.917	-0.016	-0.016	0.000	0.000	0.000	0.000
136	C	1202	LEU	0	0.030	0.013	27.331	0.004	0.004	0.000	0.000	0.000	0.000
137	C	1203	ASN	0	-0.024	-0.018	29.766	0.007	0.007	0.000	0.000	0.000	0.000
138	C	1204	LEU	0	0.012	-0.007	31.441	0.001	0.001	0.000	0.000	0.000	0.000
139	C	1205	GLY	0	0.060	0.028	35.037	0.005	0.005	0.000	0.000	0.000	0.000
140	C	1206	GLN	0	-0.015	-0.021	35.323	0.004	0.004	0.000	0.000	0.000	0.000
141	C	1207	ASP	-1	-0.836	-0.881	39.952	-0.079	-0.079	0.000	0.000	0.000	0.000
142	C	1208	VAL	0	0.046	0.027	40.937	-0.003	-0.003	0.000	0.000	0.000	0.000
143	C	1209	SER	0	-0.100	-0.062	42.209	0.000	0.000	0.000	0.000	0.000	0.000
144	C	1210	SER	0	-0.041	-0.035	39.098	-0.002	-0.002	0.000	0.000	0.000	0.000
145	C	1211	LEU	0	-0.073	-0.022	36.827	-0.005	-0.005	0.000	0.000	0.000	0.000
146	C	1212	ARG	1	0.892	0.941	36.788	0.097	0.097	0.000	0.000	0.000	0.000
147	C	1213	PHE	0	-0.001	-0.021	35.710	0.007	0.007	0.000	0.000	0.000	0.000
148	C	1214	PHE	0	0.053	0.050	39.437	0.003	0.003	0.000	0.000	0.000	0.000
149	C	1215	ALA	0	-0.032	-0.028	40.835	0.003	0.003	0.000	0.000	0.000	0.000
150	C	1216	ILE	0	-0.106	-0.045	41.632	0.004	0.004	0.000	0.000	0.000	0.000
151	C	1217	CYS	0	-0.044	-0.018	40.015	0.001	0.001	0.000	0.000	0.000	0.000
152	C	1218	GLY	0	0.040	-0.001	40.284	-0.007	-0.007	0.000	0.000	0.000	0.000
153	C	1219	LEU	0	-0.039	-0.005	41.946	0.002	0.002	0.000	0.000	0.000	0.000
154	C	1220	GLN	0	-0.029	-0.022	44.980	0.004	0.004	0.000	0.000	0.000	0.000
155	C	1221	GLU	-1	-0.818	-0.903	43.509	-0.080	-0.080	0.000	0.000	0.000	0.000
156	C	1222	GLY	0	-0.025	0.004	45.172	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	1223	PHE	0	-0.044	-0.030	39.193	-0.002	-0.002	0.000	0.000	0.000	0.000
158	C	1224	GLU	-1	-0.925	-0.969	41.857	-0.080	-0.080	0.000	0.000	0.000	0.000
159	C	1225	PRO	0	-0.012	-0.009	39.479	-0.006	-0.006	0.000	0.000	0.000	0.000
160	C	1226	PHE	0	0.069	0.004	34.813	0.001	0.001	0.000	0.000	0.000	0.000
161	C	1227	ALA	0	0.001	0.004	38.013	0.001	0.001	0.000	0.000	0.000	0.000
162	C	1228	ILE	0	-0.009	0.012	38.985	0.003	0.003	0.000	0.000	0.000	0.000
163	C	1229	ASN	0	-0.041	-0.028	38.443	0.007	0.007	0.000	0.000	0.000	0.000
164	C	1230	MET	0	-0.078	-0.025	34.695	-0.003	-0.003	0.000	0.000	0.000	0.000
165	C	1231	GLN	0	-0.023	0.008	39.502	0.006	0.006	0.000	0.000	0.000	0.000
166	C	1232	ARG	1	0.861	0.921	38.288	0.102	0.102	0.000	0.000	0.000	0.000
167	C	1233	PRO	0	0.045	0.035	39.764	0.004	0.004	0.000	0.000	0.000	0.000
168	C	1234	VAL	0	0.003	-0.010	42.878	0.001	0.001	0.000	0.000	0.000	0.000
169	C	1235	THR	0	-0.019	-0.005	46.076	0.001	0.001	0.000	0.000	0.000	0.000
170	C	1236	THR	0	-0.006	0.000	48.267	0.000	0.000	0.000	0.000	0.000	0.000
171	C	1237	TRP	0	0.019	0.004	51.881	0.001	0.001	0.000	0.000	0.000	0.000
172	C	1238	PHE	0	-0.003	-0.002	54.926	0.000	0.000	0.000	0.000	0.000	0.000
173	C	1239	SER	0	-0.002	-0.005	58.260	0.002	0.002	0.000	0.000	0.000	0.000
174	C	1240	LYS	1	0.979	0.973	61.617	0.033	0.033	0.000	0.000	0.000	0.000
175	C	1241	SER	0	-0.005	0.004	64.515	0.001	0.001	0.000	0.000	0.000	0.000
176	C	1242	LEU	0	0.096	0.048	65.095	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	1243	PRO	0	-0.008	-0.017	66.132	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	1244	GLN	0	-0.065	-0.017	61.054	0.000	0.000	0.000	0.000	0.000	0.000
179	C	1245	PHE	0	-0.032	0.000	58.512	-0.002	-0.002	0.000	0.000	0.000	0.000
180	C	1246	GLU	-1	-0.986	-0.990	62.957	-0.036	-0.036	0.000	0.000	0.000	0.000

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