FMO DATABASE

FMODB ID: NN68Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1875825.565246
FMO2-HF: Nuclear repulsion	1804522.210078
FMO2-HF: Total energy	-71303.355168
FMO2-MP2: Total energy	-71510.265446

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.
-3.247	-1.864	-0.008	-0.587	-0.788	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 : -0.021

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	0.052	0.030	3.856	-1.952	-0.569	-0.008	-0.587	-0.788	0.003
4	C	1070	ASP	-1	-0.887	-0.947	5.762	-1.020	-1.020	0.000	0.000	0.000	0.000
5	C	1071	ARG	1	0.931	0.959	8.431	0.979	0.979	0.000	0.000	0.000	0.000
6	C	1072	VAL	0	-0.003	-0.001	11.542	0.167	0.167	0.000	0.000	0.000	0.000
7	C	1073	ARG	1	0.775	0.895	14.098	0.476	0.476	0.000	0.000	0.000	0.000
8	C	1074	ILE	0	0.052	0.006	17.014	0.008	0.008	0.000	0.000	0.000	0.000
9	C	1075	PHE	0	-0.054	-0.031	20.245	0.021	0.021	0.000	0.000	0.000	0.000
10	C	1076	ARG	1	0.866	0.933	23.277	0.274	0.274	0.000	0.000	0.000	0.000
11	C	1077	ALA	0	0.057	0.039	26.156	0.009	0.009	0.000	0.000	0.000	0.000
12	C	1078	GLU	-1	-0.852	-0.907	29.621	-0.133	-0.133	0.000	0.000	0.000	0.000
13	C	1079	LYS	1	0.828	0.890	28.131	0.186	0.186	0.000	0.000	0.000	0.000
14	C	1080	SER	0	-0.055	-0.014	32.851	0.003	0.003	0.000	0.000	0.000	0.000
15	C	1081	TYR	0	-0.023	-0.038	34.373	0.009	0.009	0.000	0.000	0.000	0.000
16	C	1082	THR	0	-0.018	-0.027	33.721	-0.006	-0.006	0.000	0.000	0.000	0.000
17	C	1083	VAL	0	-0.011	0.012	35.512	0.008	0.008	0.000	0.000	0.000	0.000
18	C	1084	GLN	0	-0.027	-0.035	36.678	-0.002	-0.002	0.000	0.000	0.000	0.000
19	C	1085	SER	0	-0.004	-0.001	39.117	0.003	0.003	0.000	0.000	0.000	0.000
20	C	1086	GLY	0	0.056	0.033	40.958	-0.003	-0.003	0.000	0.000	0.000	0.000
21	C	1087	ARG	1	0.876	0.941	40.677	0.086	0.086	0.000	0.000	0.000	0.000
22	C	1088	TRP	0	0.013	0.008	37.301	0.001	0.001	0.000	0.000	0.000	0.000
23	C	1089	TYR	0	0.005	-0.042	36.720	-0.006	-0.006	0.000	0.000	0.000	0.000
24	C	1090	PHE	0	-0.060	-0.032	29.145	0.003	0.003	0.000	0.000	0.000	0.000
25	C	1091	GLU	-1	-0.706	-0.837	32.778	-0.122	-0.122	0.000	0.000	0.000	0.000
26	C	1092	PHE	0	0.007	-0.020	23.517	-0.009	-0.009	0.000	0.000	0.000	0.000
27	C	1093	GLU	-1	-0.887	-0.913	29.175	-0.150	-0.150	0.000	0.000	0.000	0.000
28	C	1094	ALA	0	0.005	0.009	25.241	-0.018	-0.018	0.000	0.000	0.000	0.000
29	C	1095	VAL	0	0.034	0.022	25.407	0.012	0.012	0.000	0.000	0.000	0.000
30	C	1096	THR	0	-0.032	-0.019	20.204	0.014	0.014	0.000	0.000	0.000	0.000
31	C	1097	THR	0	0.022	-0.002	21.769	-0.003	-0.003	0.000	0.000	0.000	0.000
32	C	1098	GLY	0	0.033	0.017	17.733	0.001	0.001	0.000	0.000	0.000	0.000
33	C	1099	GLU	-1	-0.822	-0.904	13.835	-0.462	-0.462	0.000	0.000	0.000	0.000
34	C	1100	MET	0	-0.030	-0.003	16.774	-0.040	-0.040	0.000	0.000	0.000	0.000
35	C	1101	ARG	1	0.755	0.859	15.880	0.545	0.545	0.000	0.000	0.000	0.000
36	C	1102	VAL	0	0.031	0.004	21.487	0.001	0.001	0.000	0.000	0.000	0.000
37	C	1103	GLY	0	0.009	0.007	25.138	0.006	0.006	0.000	0.000	0.000	0.000
38	C	1104	TRP	0	0.014	0.009	27.909	0.004	0.004	0.000	0.000	0.000	0.000
39	C	1105	ALA	0	0.002	-0.008	25.657	-0.017	-0.017	0.000	0.000	0.000	0.000
40	C	1106	ARG	1	0.856	0.939	27.340	0.183	0.183	0.000	0.000	0.000	0.000
41	C	1107	PRO	0	0.028	0.020	27.991	-0.013	-0.013	0.000	0.000	0.000	0.000
42	C	1108	GLU	-1	-0.817	-0.903	26.074	-0.203	-0.203	0.000	0.000	0.000	0.000
43	C	1109	LEU	0	0.031	0.005	21.531	-0.006	-0.006	0.000	0.000	0.000	0.000
44	C	1110	ARG	1	0.743	0.826	18.736	0.312	0.312	0.000	0.000	0.000	0.000
45	C	1111	PRO	0	-0.015	-0.007	16.427	-0.015	-0.015	0.000	0.000	0.000	0.000
46	C	1112	ASP	-1	-0.947	-0.983	11.790	-0.865	-0.865	0.000	0.000	0.000	0.000
47	C	1113	VAL	0	-0.026	-0.002	12.966	-0.091	-0.091	0.000	0.000	0.000	0.000
48	C	1114	GLU	-1	-0.850	-0.903	13.715	-0.698	-0.698	0.000	0.000	0.000	0.000
49	C	1115	LEU	0	0.004	-0.006	16.448	0.050	0.050	0.000	0.000	0.000	0.000
50	C	1116	GLY	0	0.061	0.032	20.244	-0.003	-0.003	0.000	0.000	0.000	0.000
51	C	1117	ALA	0	-0.020	-0.012	16.974	0.014	0.014	0.000	0.000	0.000	0.000
52	C	1118	ASP	-1	-0.815	-0.896	18.942	-0.340	-0.340	0.000	0.000	0.000	0.000
53	C	1119	GLU	-1	-0.736	-0.846	21.444	-0.244	-0.244	0.000	0.000	0.000	0.000
54	C	1120	LEU	0	-0.067	-0.018	22.581	0.018	0.018	0.000	0.000	0.000	0.000
55	C	1121	ALA	0	-0.038	-0.026	23.200	0.005	0.005	0.000	0.000	0.000	0.000
56	C	1122	TYR	0	0.024	0.023	25.215	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	1123	VAL	0	-0.066	-0.028	22.197	0.008	0.008	0.000	0.000	0.000	0.000
58	C	1124	PHE	0	0.038	0.029	25.204	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	1125	ASN	0	-0.016	-0.027	18.005	0.003	0.003	0.000	0.000	0.000	0.000
60	C	1126	GLY	0	0.092	0.031	22.462	0.015	0.015	0.000	0.000	0.000	0.000
61	C	1127	HIS	0	-0.099	-0.044	16.029	0.042	0.042	0.000	0.000	0.000	0.000
62	C	1128	ARG	1	0.845	0.902	15.419	0.373	0.373	0.000	0.000	0.000	0.000
63	C	1129	GLY	0	0.017	0.036	22.489	0.021	0.021	0.000	0.000	0.000	0.000
64	C	1130	GLN	0	0.015	0.007	19.622	-0.020	-0.020	0.000	0.000	0.000	0.000
65	C	1131	ARG	1	0.770	0.866	24.300	0.163	0.163	0.000	0.000	0.000	0.000
66	C	1132	TRP	0	-0.021	-0.028	16.408	-0.029	-0.029	0.000	0.000	0.000	0.000
67	C	1133	HIS	0	-0.002	-0.010	23.413	0.018	0.018	0.000	0.000	0.000	0.000
68	C	1134	LEU	0	-0.073	-0.015	22.543	0.013	0.013	0.000	0.000	0.000	0.000
69	C	1135	GLY	0	0.019	0.020	20.386	0.006	0.006	0.000	0.000	0.000	0.000
70	C	1136	SER	0	-0.041	-0.024	19.943	-0.014	-0.014	0.000	0.000	0.000	0.000
71	C	1137	GLU	-1	-0.828	-0.880	22.013	-0.155	-0.155	0.000	0.000	0.000	0.000
72	C	1138	PRO	0	-0.024	-0.016	24.920	-0.016	-0.016	0.000	0.000	0.000	0.000
73	C	1139	PHE	0	0.050	0.013	26.312	0.006	0.006	0.000	0.000	0.000	0.000
74	C	1140	GLY	0	0.014	0.020	27.756	-0.011	-0.011	0.000	0.000	0.000	0.000
75	C	1141	ARG	1	0.784	0.865	28.573	0.133	0.133	0.000	0.000	0.000	0.000
76	C	1142	PRO	0	-0.014	-0.008	24.629	-0.008	-0.008	0.000	0.000	0.000	0.000
77	C	1143	TRP	0	-0.010	-0.002	21.244	0.009	0.009	0.000	0.000	0.000	0.000
78	C	1144	GLN	0	-0.084	-0.040	25.878	0.001	0.001	0.000	0.000	0.000	0.000
79	C	1145	SER	0	-0.075	-0.056	26.731	0.000	0.000	0.000	0.000	0.000	0.000
80	C	1146	GLY	0	0.000	-0.006	27.922	0.013	0.013	0.000	0.000	0.000	0.000
81	C	1147	ASP	-1	-0.802	-0.878	28.862	-0.146	-0.146	0.000	0.000	0.000	0.000
82	C	1148	VAL	0	-0.038	-0.027	29.982	-0.009	-0.009	0.000	0.000	0.000	0.000
83	C	1149	VAL	0	-0.026	-0.006	27.541	0.005	0.005	0.000	0.000	0.000	0.000
84	C	1150	GLY	0	0.040	0.029	30.968	0.001	0.001	0.000	0.000	0.000	0.000
85	C	1151	CYS	0	-0.064	-0.030	30.289	-0.010	-0.010	0.000	0.000	0.000	0.000
86	C	1152	MET	0	0.018	0.008	32.891	0.008	0.008	0.000	0.000	0.000	0.000
87	C	1153	ILE	0	-0.008	0.005	33.203	-0.007	-0.007	0.000	0.000	0.000	0.000
88	C	1154	ASP	-1	-0.716	-0.840	36.265	-0.090	-0.090	0.000	0.000	0.000	0.000
89	C	1155	LEU	0	-0.061	-0.016	36.086	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	1156	THR	0	-0.071	-0.059	40.015	0.006	0.006	0.000	0.000	0.000	0.000
91	C	1157	GLU	-1	-0.962	-0.980	41.341	-0.084	-0.084	0.000	0.000	0.000	0.000
92	C	1158	ASN	0	-0.066	-0.015	38.335	-0.003	-0.003	0.000	0.000	0.000	0.000
93	C	1159	THR	0	-0.016	-0.014	36.304	-0.005	-0.005	0.000	0.000	0.000	0.000
94	C	1160	ILE	0	0.003	0.002	30.794	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	1161	ILE	0	0.001	0.002	34.389	0.002	0.002	0.000	0.000	0.000	0.000
96	C	1162	PHE	0	0.012	0.003	28.579	-0.008	-0.008	0.000	0.000	0.000	0.000
97	C	1163	THR	0	0.013	0.010	32.962	0.006	0.006	0.000	0.000	0.000	0.000
98	C	1164	LEU	0	-0.008	-0.006	29.405	-0.011	-0.011	0.000	0.000	0.000	0.000
99	C	1165	ASN	0	-0.010	-0.033	32.905	0.004	0.004	0.000	0.000	0.000	0.000
100	C	1166	GLY	0	0.011	0.008	35.406	0.008	0.008	0.000	0.000	0.000	0.000
101	C	1167	GLU	-1	-0.857	-0.899	36.619	-0.099	-0.099	0.000	0.000	0.000	0.000
102	C	1168	VAL	0	0.028	0.003	35.792	-0.008	-0.008	0.000	0.000	0.000	0.000
103	C	1169	LEU	0	-0.071	-0.026	29.651	0.002	0.002	0.000	0.000	0.000	0.000
104	C	1170	MET	0	-0.016	0.008	33.678	-0.002	-0.002	0.000	0.000	0.000	0.000
105	C	1171	SER	0	0.018	-0.010	32.061	-0.006	-0.006	0.000	0.000	0.000	0.000
106	C	1172	ASP	-1	-0.869	-0.944	30.362	-0.135	-0.135	0.000	0.000	0.000	0.000
107	C	1173	SER	0	-0.090	-0.052	33.304	0.005	0.005	0.000	0.000	0.000	0.000
108	C	1174	GLY	0	-0.027	-0.001	36.125	0.006	0.006	0.000	0.000	0.000	0.000
109	C	1175	SER	0	-0.031	-0.019	36.376	0.006	0.006	0.000	0.000	0.000	0.000
110	C	1176	GLU	-1	-0.817	-0.921	35.945	-0.104	-0.104	0.000	0.000	0.000	0.000
111	C	1177	THR	0	-0.059	-0.014	36.030	-0.003	-0.003	0.000	0.000	0.000	0.000
112	C	1178	ALA	0	0.012	0.018	30.668	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	1179	PHE	0	0.007	-0.006	26.706	-0.007	-0.007	0.000	0.000	0.000	0.000
114	C	1180	ARG	1	0.915	0.936	32.893	0.112	0.112	0.000	0.000	0.000	0.000
115	C	1181	GLU	-1	-0.917	-0.949	34.974	-0.104	-0.104	0.000	0.000	0.000	0.000
116	C	1182	ILE	0	-0.052	-0.007	32.606	-0.003	-0.003	0.000	0.000	0.000	0.000
117	C	1183	GLU	-1	-0.873	-0.936	32.842	-0.134	-0.134	0.000	0.000	0.000	0.000
118	C	1184	ILE	0	0.028	0.002	34.784	-0.009	-0.009	0.000	0.000	0.000	0.000
119	C	1185	GLY	0	0.046	0.027	34.401	-0.007	-0.007	0.000	0.000	0.000	0.000
120	C	1186	ASP	-1	-0.931	-0.976	32.450	-0.140	-0.140	0.000	0.000	0.000	0.000
121	C	1187	GLY	0	-0.001	-0.001	34.767	0.003	0.003	0.000	0.000	0.000	0.000
122	C	1188	PHE	0	-0.053	-0.030	30.971	-0.012	-0.012	0.000	0.000	0.000	0.000
123	C	1189	LEU	0	-0.025	0.003	29.855	0.010	0.010	0.000	0.000	0.000	0.000
124	C	1190	PRO	0	0.009	0.027	30.062	-0.011	-0.011	0.000	0.000	0.000	0.000
125	C	1191	VAL	0	-0.042	-0.024	23.942	-0.008	-0.008	0.000	0.000	0.000	0.000
126	C	1192	CYS	0	0.004	0.012	23.820	0.004	0.004	0.000	0.000	0.000	0.000
127	C	1193	SER	0	0.038	0.005	18.316	-0.008	-0.008	0.000	0.000	0.000	0.000
128	C	1194	LEU	0	-0.008	0.002	18.370	0.010	0.010	0.000	0.000	0.000	0.000
129	C	1195	GLY	0	0.081	0.048	14.127	-0.048	-0.048	0.000	0.000	0.000	0.000
130	C	1196	PRO	0	0.008	0.001	10.314	0.128	0.128	0.000	0.000	0.000	0.000
131	C	1197	GLY	0	-0.019	-0.017	13.594	0.033	0.033	0.000	0.000	0.000	0.000
132	C	1198	GLN	0	-0.028	0.020	15.740	0.100	0.100	0.000	0.000	0.000	0.000
133	C	1199	VAL	0	0.010	-0.001	18.772	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	1200	GLY	0	0.056	0.031	22.459	0.005	0.005	0.000	0.000	0.000	0.000
135	C	1201	HIS	0	-0.098	-0.053	25.043	-0.014	-0.014	0.000	0.000	0.000	0.000
136	C	1202	LEU	0	0.033	0.013	27.063	0.005	0.005	0.000	0.000	0.000	0.000
137	C	1203	ASN	0	-0.040	-0.020	29.601	0.008	0.008	0.000	0.000	0.000	0.000
138	C	1204	LEU	0	0.029	0.005	31.304	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	1205	GLY	0	0.057	0.029	35.004	0.005	0.005	0.000	0.000	0.000	0.000
140	C	1206	GLN	0	-0.019	-0.027	34.935	0.004	0.004	0.000	0.000	0.000	0.000
141	C	1207	ASP	-1	-0.836	-0.877	39.942	-0.081	-0.081	0.000	0.000	0.000	0.000
142	C	1208	VAL	0	0.029	0.012	40.875	-0.004	-0.004	0.000	0.000	0.000	0.000
143	C	1209	SER	0	-0.080	-0.059	42.436	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	1210	SER	0	-0.038	-0.027	38.800	-0.003	-0.003	0.000	0.000	0.000	0.000
145	C	1211	LEU	0	-0.072	-0.015	36.706	-0.006	-0.006	0.000	0.000	0.000	0.000
146	C	1212	ARG	1	0.908	0.955	36.732	0.103	0.103	0.000	0.000	0.000	0.000
147	C	1213	PHE	0	-0.004	-0.025	35.786	0.006	0.006	0.000	0.000	0.000	0.000
148	C	1214	PHE	0	0.057	0.054	39.176	0.004	0.004	0.000	0.000	0.000	0.000
149	C	1215	ALA	0	-0.024	-0.024	40.534	0.003	0.003	0.000	0.000	0.000	0.000
150	C	1216	ILE	0	-0.115	-0.052	41.479	0.004	0.004	0.000	0.000	0.000	0.000
151	C	1217	CYS	0	-0.064	-0.026	39.630	0.000	0.000	0.000	0.000	0.000	0.000
152	C	1218	GLY	0	0.059	0.012	40.043	-0.007	-0.007	0.000	0.000	0.000	0.000
153	C	1219	LEU	0	-0.051	-0.015	41.637	0.002	0.002	0.000	0.000	0.000	0.000
154	C	1220	GLN	0	-0.029	-0.023	44.741	0.005	0.005	0.000	0.000	0.000	0.000
155	C	1221	GLU	-1	-0.832	-0.912	43.102	-0.088	-0.088	0.000	0.000	0.000	0.000
156	C	1222	GLY	0	-0.022	0.007	45.260	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	1223	PHE	0	-0.026	-0.026	39.299	-0.002	-0.002	0.000	0.000	0.000	0.000
158	C	1224	GLU	-1	-0.916	-0.965	41.981	-0.083	-0.083	0.000	0.000	0.000	0.000
159	C	1225	PRO	0	-0.024	-0.010	39.452	-0.007	-0.007	0.000	0.000	0.000	0.000
160	C	1226	PHE	0	0.065	0.010	34.784	0.001	0.001	0.000	0.000	0.000	0.000
161	C	1227	ALA	0	-0.010	-0.016	38.012	0.002	0.002	0.000	0.000	0.000	0.000
162	C	1228	ILE	0	0.005	0.022	38.973	0.003	0.003	0.000	0.000	0.000	0.000
163	C	1229	ASN	0	-0.033	-0.020	38.589	0.007	0.007	0.000	0.000	0.000	0.000
164	C	1230	MET	0	-0.089	-0.020	34.175	-0.003	-0.003	0.000	0.000	0.000	0.000
165	C	1231	GLN	0	-0.005	-0.001	39.197	0.005	0.005	0.000	0.000	0.000	0.000
166	C	1232	ARG	1	0.860	0.926	38.235	0.100	0.100	0.000	0.000	0.000	0.000
167	C	1233	PRO	0	0.023	0.024	39.660	0.004	0.004	0.000	0.000	0.000	0.000
168	C	1234	VAL	0	0.006	-0.008	42.821	0.001	0.001	0.000	0.000	0.000	0.000
169	C	1235	THR	0	-0.034	-0.031	45.899	0.001	0.001	0.000	0.000	0.000	0.000
170	C	1236	THR	0	-0.008	0.011	48.320	0.001	0.001	0.000	0.000	0.000	0.000
171	C	1237	TRP	0	0.038	0.023	51.964	0.001	0.001	0.000	0.000	0.000	0.000
172	C	1238	PHE	0	0.011	-0.007	54.678	0.000	0.000	0.000	0.000	0.000	0.000
173	C	1239	SER	0	-0.029	-0.010	58.185	0.002	0.002	0.000	0.000	0.000	0.000
174	C	1240	LYS	1	0.980	0.973	61.786	0.031	0.031	0.000	0.000	0.000	0.000
175	C	1241	SER	0	0.006	0.010	64.399	0.001	0.001	0.000	0.000	0.000	0.000
176	C	1242	LEU	0	0.086	0.041	64.903	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	1243	PRO	0	-0.032	-0.030	66.393	0.000	0.000	0.000	0.000	0.000	0.000
178	C	1244	GLN	0	-0.062	-0.015	60.947	0.001	0.001	0.000	0.000	0.000	0.000
179	C	1245	PHE	0	-0.021	0.001	58.615	-0.002	-0.002	0.000	0.000	0.000	0.000
180	C	1246	GLU	-1	-0.971	-0.979	62.920	-0.034	-0.034	0.000	0.000	0.000	0.000

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