FMO DATABASE

FMODB ID: Z72KN

Calculation Name: 2OF5-H-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OF5

Chain ID: H

ChEMBL ID:

UniProt ID: P78560

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-736580.76978
FMO2-HF: Nuclear repulsion	697637.381593
FMO2-HF: Total energy	-38943.388187
FMO2-MP2: Total energy	-39057.612529

3D Structure Molmil

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(H:777:MET)

Summations of interaction energy for fragment #1(H:777:MET)

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.
-3.419	-0.344	1.73	-1.464	-3.34	0.007

Interaction energy analysis for fragmet #1(H:777:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.187 / q_NPA : 0.062

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].
4	H	778	ASN	0	-0.147	0.046	4.291	-0.726	-0.346	0.000	-0.129	-0.251	0.000
5	H	779	LEU	0	0.062	-0.128	3.882	-0.968	0.493	-0.013	-0.795	-0.653	-0.001
6	H	779	LEU	0	-0.075	0.121	3.115	-0.664	0.225	0.629	-0.628	-0.890	0.007
7	H	780	GLY	0	0.056	-0.078	6.127	-0.165	-0.165	0.000	0.000	0.000	0.000
8	H	781	ASP	0	0.027	0.033	9.823	-0.161	-0.161	0.000	0.000	0.000	0.000
9	H	781	ASP	-1	-0.883	-0.824	13.192	0.423	0.423	0.000	0.000	0.000	0.000
10	H	782	ALA	0	0.156	-0.067	12.336	0.094	0.094	0.000	0.000	0.000	0.000
11	H	782	ALA	0	-0.114	0.068	14.838	-0.024	-0.024	0.000	0.000	0.000	0.000
12	H	783	GLU	0	0.079	-0.105	14.611	0.006	0.006	0.000	0.000	0.000	0.000
13	H	783	GLU	-1	-1.028	-0.856	17.774	0.244	0.244	0.000	0.000	0.000	0.000
14	H	784	THR	0	0.007	-0.102	14.649	-0.029	-0.029	0.000	0.000	0.000	0.000
15	H	784	THR	0	-0.118	-0.002	13.710	0.019	0.019	0.000	0.000	0.000	0.000
16	H	785	GLY	0	0.061	-0.024	12.930	0.038	0.038	0.000	0.000	0.000	0.000
17	H	786	PHE	0	0.045	-0.028	8.541	0.130	0.130	0.000	0.000	0.000	0.000
18	H	786	PHE	0	-0.106	0.077	7.455	-0.120	-0.120	0.000	0.000	0.000	0.000
19	H	787	LEU	0	0.060	-0.103	6.775	-0.518	-0.518	0.000	0.000	0.000	0.000
20	H	787	LEU	0	-0.068	0.096	6.586	0.219	0.219	0.000	0.000	0.000	0.000
21	H	788	THR	0	0.060	-0.085	3.804	1.915	1.993	0.003	-0.041	-0.040	0.000
22	H	788	THR	0	-0.066	0.041	5.192	-0.204	-0.204	0.000	0.000	0.000	0.000
23	H	789	GLN	0	0.134	-0.073	3.191	1.382	2.085	0.106	-0.326	-0.482	-0.002
24	H	789	GLN	0	-0.036	0.106	2.550	0.435	-0.654	0.988	0.722	-0.620	0.003
25	H	790	SER	0	0.043	-0.062	3.932	-0.294	-0.268	0.008	-0.040	0.005	0.000
26	H	790	SER	0	-0.019	0.069	8.209	-0.092	-0.092	0.000	0.000	0.000	0.000
27	H	791	ASN	0	0.086	-0.046	6.844	-0.414	-0.414	0.000	0.000	0.000	0.000
28	H	791	ASN	0	-0.022	0.119	7.139	0.136	0.136	0.000	0.000	0.000	0.000
29	H	792	LEU	0	0.151	-0.069	5.404	-0.903	-0.903	0.000	0.000	0.000	0.000
30	H	792	LEU	0	-0.092	0.117	3.876	0.122	0.319	0.003	-0.060	-0.140	0.000
31	H	793	LEU	0	0.101	-0.110	6.842	-0.355	-0.355	0.000	0.000	0.000	0.000
32	H	793	LEU	0	-0.099	0.095	7.720	-0.034	-0.034	0.000	0.000	0.000	0.000
33	H	794	SER	0	-0.014	-0.103	8.669	-0.222	-0.222	0.000	0.000	0.000	0.000
34	H	794	SER	0	-0.042	0.062	10.885	-0.091	-0.091	0.000	0.000	0.000	0.000
35	H	795	VAL	0	0.126	-0.067	10.417	-0.261	-0.261	0.000	0.000	0.000	0.000
36	H	795	VAL	0	-0.105	0.084	9.845	0.030	0.030	0.000	0.000	0.000	0.000
37	H	796	ALA	0	0.072	-0.109	10.329	-0.139	-0.139	0.000	0.000	0.000	0.000
38	H	796	ALA	0	-0.094	0.093	9.959	-0.005	-0.005	0.000	0.000	0.000	0.000
39	H	797	GLY	0	-0.003	-0.109	11.772	-0.137	-0.137	0.000	0.000	0.000	0.000
40	H	798	ARG	0	0.091	-0.004	14.254	-0.119	-0.119	0.000	0.000	0.000	0.000
41	H	798	ARG	1	0.663	0.958	14.871	-0.604	-0.604	0.000	0.000	0.000	0.000
42	H	799	LEU	0	-0.009	-0.106	15.620	-0.063	-0.063	0.000	0.000	0.000	0.000
43	H	799	LEU	0	-0.069	0.089	13.660	0.000	0.000	0.000	0.000	0.000	0.000
44	H	800	GLY	0	0.078	-0.086	17.043	-0.041	-0.041	0.000	0.000	0.000	0.000
45	H	801	LEU	0	0.028	-0.023	19.220	0.031	0.031	0.000	0.000	0.000	0.000
46	H	801	LEU	0	-0.064	0.097	22.281	-0.006	-0.006	0.000	0.000	0.000	0.000
47	H	802	ASP	0	0.036	-0.125	20.930	-0.031	-0.031	0.000	0.000	0.000	0.000
48	H	802	ASP	-1	-0.794	-0.742	19.854	0.472	0.472	0.000	0.000	0.000	0.000
49	H	803	TRP	0	0.043	-0.091	16.706	0.020	0.020	0.000	0.000	0.000	0.000
50	H	803	TRP	0	-0.051	0.114	15.010	-0.015	-0.015	0.000	0.000	0.000	0.000
51	H	804	PRO	0	-0.014	-0.140	17.123	0.038	0.038	0.000	0.000	0.000	0.000
52	H	805	ALA	0	0.086	0.002	19.430	0.002	0.002	0.000	0.000	0.000	0.000
53	H	805	ALA	0	-0.037	0.125	21.014	-0.006	-0.006	0.000	0.000	0.000	0.000
54	H	806	VAL	0	0.092	-0.091	16.253	-0.036	-0.036	0.000	0.000	0.000	0.000
55	H	806	VAL	0	-0.066	0.111	14.574	0.009	0.009	0.000	0.000	0.000	0.000
56	H	807	ALA	0	0.194	-0.071	15.024	0.070	0.070	0.000	0.000	0.000	0.000
57	H	807	ALA	0	-0.124	0.067	15.691	-0.015	-0.015	0.000	0.000	0.000	0.000
58	H	808	LEU	0	0.059	-0.095	16.051	0.022	0.022	0.000	0.000	0.000	0.000
59	H	808	LEU	0	-0.132	0.066	20.402	-0.019	-0.019	0.000	0.000	0.000	0.000
60	H	809	HIS	0	-0.032	-0.115	18.917	-0.032	-0.032	0.000	0.000	0.000	0.000
61	H	809	HIS	1	0.816	1.044	18.675	-0.454	-0.454	0.000	0.000	0.000	0.000
62	H	810	LEU	0	0.093	-0.094	14.100	-0.033	-0.033	0.000	0.000	0.000	0.000
63	H	810	LEU	0	-0.067	0.120	11.800	0.007	0.007	0.000	0.000	0.000	0.000
64	H	811	GLY	0	0.000	-0.093	14.585	0.035	0.035	0.000	0.000	0.000	0.000
65	H	812	VAL	0	0.003	-0.044	16.005	-0.063	-0.063	0.000	0.000	0.000	0.000
66	H	812	VAL	0	-0.083	0.117	14.039	-0.003	-0.003	0.000	0.000	0.000	0.000
67	H	813	SER	0	0.103	-0.042	16.687	-0.006	-0.006	0.000	0.000	0.000	0.000
68	H	813	SER	0	-0.041	0.057	20.543	-0.007	-0.007	0.000	0.000	0.000	0.000
69	H	814	TYR	0	0.161	-0.079	19.941	0.012	0.012	0.000	0.000	0.000	0.000
70	H	814	TYR	0	-0.049	0.110	23.102	-0.001	-0.001	0.000	0.000	0.000	0.000
71	H	815	ARG	0	0.090	-0.066	22.452	-0.002	-0.002	0.000	0.000	0.000	0.000
72	H	815	ARG	1	0.797	1.010	21.156	-0.075	-0.075	0.000	0.000	0.000	0.000
73	H	816	GLU	0	0.059	-0.117	17.973	-0.035	-0.035	0.000	0.000	0.000	0.000
74	H	816	GLU	-1	-0.856	-0.776	17.036	0.119	0.119	0.000	0.000	0.000	0.000
75	H	817	VAL	0	0.134	-0.083	18.216	-0.001	-0.001	0.000	0.000	0.000	0.000
76	H	817	VAL	0	-0.089	0.097	17.908	0.002	0.002	0.000	0.000	0.000	0.000
77	H	818	GLN	0	0.066	-0.096	19.202	0.000	0.000	0.000	0.000	0.000	0.000
78	H	818	GLN	0	-0.146	0.066	23.376	-0.014	-0.014	0.000	0.000	0.000	0.000
79	H	819	ARG	0	0.069	-0.095	20.254	-0.011	-0.011	0.000	0.000	0.000	0.000
80	H	819	ARG	1	0.678	0.932	15.312	-0.066	-0.066	0.000	0.000	0.000	0.000
81	H	820	ILE	0	0.107	-0.080	16.668	-0.050	-0.050	0.000	0.000	0.000	0.000
82	H	820	ILE	0	-0.100	0.101	14.192	0.006	0.006	0.000	0.000	0.000	0.000
83	H	821	ARG	0	0.135	-0.072	17.894	-0.013	-0.013	0.000	0.000	0.000	0.000
84	H	821	ARG	1	0.833	1.048	20.763	-0.225	-0.225	0.000	0.000	0.000	0.000
85	H	822	HIS	0	0.090	-0.076	20.557	-0.006	-0.006	0.000	0.000	0.000	0.000
86	H	822	HIS	0	-0.125	0.069	22.844	0.006	0.006	0.000	0.000	0.000	0.000
87	H	823	GLU	0	0.088	-0.092	19.364	-0.013	-0.013	0.000	0.000	0.000	0.000
88	H	823	GLU	-1	-0.925	-0.798	16.840	-0.020	-0.020	0.000	0.000	0.000	0.000
89	H	824	PHE	0	0.020	-0.092	18.081	-0.037	-0.037	0.000	0.000	0.000	0.000
90	H	824	PHE	0	-0.058	0.086	15.500	0.002	0.002	0.000	0.000	0.000	0.000
91	H	825	ARG	0	0.144	-0.046	19.561	0.027	0.027	0.000	0.000	0.000	0.000
92	H	825	ARG	1	0.708	0.962	22.974	-0.030	-0.030	0.000	0.000	0.000	0.000
93	H	826	ASP	0	-0.017	-0.130	22.560	0.020	0.020	0.000	0.000	0.000	0.000
94	H	826	ASP	-1	-0.911	-0.832	22.990	0.026	0.026	0.000	0.000	0.000	0.000
95	H	827	ASP	0	0.087	-0.124	19.378	-0.002	-0.002	0.000	0.000	0.000	0.000
96	H	827	ASP	-1	-0.939	-0.813	17.962	0.123	0.123	0.000	0.000	0.000	0.000
97	H	828	LEU	0	0.146	-0.088	18.332	0.006	0.006	0.000	0.000	0.000	0.000
98	H	828	LEU	0	-0.120	0.088	18.807	-0.004	-0.004	0.000	0.000	0.000	0.000
99	H	829	ASP	0	0.087	-0.082	15.907	0.064	0.064	0.000	0.000	0.000	0.000
100	H	829	ASP	-1	-0.909	-0.799	14.738	0.316	0.316	0.000	0.000	0.000	0.000
101	H	830	GLU	0	0.113	-0.115	13.630	0.099	0.099	0.000	0.000	0.000	0.000
102	H	830	GLU	-1	-0.918	-0.786	12.254	0.007	0.007	0.000	0.000	0.000	0.000
103	H	831	GLN	0	0.058	-0.110	13.583	0.017	0.017	0.000	0.000	0.000	0.000
104	H	831	GLN	0	-0.122	0.050	17.151	0.024	0.024	0.000	0.000	0.000	0.000
105	H	832	ILE	0	0.028	-0.111	13.752	0.019	0.019	0.000	0.000	0.000	0.000
106	H	832	ILE	0	-0.086	0.117	12.522	0.014	0.014	0.000	0.000	0.000	0.000
107	H	833	ARG	0	0.094	-0.092	9.820	0.219	0.219	0.000	0.000	0.000	0.000
108	H	833	ARG	1	0.707	0.953	9.683	-0.219	-0.219	0.000	0.000	0.000	0.000
109	H	834	HIS	0	0.149	-0.074	8.991	0.174	0.174	0.000	0.000	0.000	0.000
110	H	834	HIS	0	-0.045	0.120	12.386	0.007	0.007	0.000	0.000	0.000	0.000
111	H	835	MET	0	0.083	-0.085	10.246	-0.012	-0.012	0.000	0.000	0.000	0.000
112	H	835	MET	0	-0.157	0.097	12.217	-0.003	-0.003	0.000	0.000	0.000	0.000
113	H	836	LEU	0	0.101	-0.103	9.081	-0.035	-0.035	0.000	0.000	0.000	0.000
114	H	836	LEU	0	-0.081	0.113	7.883	-0.021	-0.021	0.000	0.000	0.000	0.000
115	H	837	PHE	0	0.049	-0.106	5.283	0.867	0.867	0.000	0.000	0.000	0.000
116	H	837	PHE	0	-0.098	0.092	4.057	0.076	0.262	0.000	-0.061	-0.126	0.000
117	H	838	SER	0	0.096	-0.084	6.054	-0.029	-0.029	0.000	0.000	0.000	0.000
118	H	838	SER	0	-0.036	0.072	10.211	-0.104	-0.104	0.000	0.000	0.000	0.000
119	H	839	TRP	0	-0.010	-0.111	8.760	-0.268	-0.268	0.000	0.000	0.000	0.000
120	H	839	TRP	0	-0.093	0.088	8.002	0.033	0.033	0.000	0.000	0.000	0.000
121	H	840	ALA	0	0.103	-0.095	4.495	-0.915	-0.884	-0.001	-0.009	-0.021	0.000
122	H	840	ALA	0	-0.058	0.106	3.629	0.345	0.558	0.007	-0.097	-0.122	0.000
123	H	841	GLU	0	0.089	-0.093	5.241	0.129	0.129	0.000	0.000	0.000	0.000
124	H	841	GLU	-1	-1.025	-0.870	5.311	-2.384	-2.384	0.000	0.000	0.000	0.000
125	H	842	ARG	0	0.003	-0.096	5.941	-0.215	-0.215	0.000	0.000	0.000	0.000
126	H	842	ARG	1	0.781	0.991	10.020	-0.494	-0.494	0.000	0.000	0.000	0.000
127	H	843	GLN	0	0.003	-0.125	7.288	-0.327	-0.327	0.000	0.000	0.000	0.000
128	H	843	GLN	0	-0.154	0.064	7.700	-0.142	-0.142	0.000	0.000	0.000	0.000
129	H	844	ALA	0	0.180	-0.069	5.606	0.596	0.596	0.000	0.000	0.000	0.000
130	H	844	ALA	0	-0.068	0.113	6.152	-0.146	-0.146	0.000	0.000	0.000	0.000
131	H	845	GLY	0	-0.038	-0.125	6.593	-0.458	-0.458	0.000	0.000	0.000	0.000
132	H	846	GLN	0	0.034	0.043	9.798	0.219	0.219	0.000	0.000	0.000	0.000
133	H	846	GLN	0	-0.083	0.066	10.742	-0.077	-0.077	0.000	0.000	0.000	0.000
134	H	847	PRO	0	0.036	-0.089	12.696	-0.008	-0.008	0.000	0.000	0.000	0.000
135	H	848	GLY	0	0.053	0.026	13.138	0.104	0.104	0.000	0.000	0.000	0.000
136	H	849	ALA	0	0.093	-0.016	10.119	-0.088	-0.088	0.000	0.000	0.000	0.000
137	H	849	ALA	0	-0.047	0.128	9.376	0.052	0.052	0.000	0.000	0.000	0.000
138	H	850	VAL	0	0.067	-0.132	10.392	0.151	0.151	0.000	0.000	0.000	0.000
139	H	850	VAL	0	-0.037	0.147	8.889	0.025	0.025	0.000	0.000	0.000	0.000
140	H	851	GLY	0	0.033	-0.094	11.104	-0.074	-0.074	0.000	0.000	0.000	0.000
141	H	852	LEU	0	0.058	-0.014	14.137	-0.096	-0.096	0.000	0.000	0.000	0.000
142	H	852	LEU	0	-0.073	0.103	13.405	-0.010	-0.010	0.000	0.000	0.000	0.000
143	H	853	LEU	0	0.121	-0.072	11.428	-0.195	-0.195	0.000	0.000	0.000	0.000
144	H	853	LEU	0	-0.095	0.094	8.787	0.089	0.089	0.000	0.000	0.000	0.000
145	H	854	VAL	0	0.048	-0.122	12.867	-0.056	-0.056	0.000	0.000	0.000	0.000
146	H	854	VAL	0	-0.091	0.105	13.983	-0.005	-0.005	0.000	0.000	0.000	0.000
147	H	855	GLN	0	0.163	-0.052	15.549	-0.071	-0.071	0.000	0.000	0.000	0.000
148	H	855	GLN	0	-0.081	0.088	18.045	-0.012	-0.012	0.000	0.000	0.000	0.000
149	H	856	ALA	0	0.093	-0.110	16.326	-0.115	-0.115	0.000	0.000	0.000	0.000
150	H	856	ALA	0	-0.060	0.117	15.392	0.012	0.012	0.000	0.000	0.000	0.000
151	H	857	LEU	0	0.081	-0.089	16.654	-0.085	-0.085	0.000	0.000	0.000	0.000
152	H	857	LEU	0	-0.109	0.100	13.754	0.005	0.005	0.000	0.000	0.000	0.000
153	H	858	GLU	0	0.097	-0.083	17.748	-0.054	-0.054	0.000	0.000	0.000	0.000
154	H	858	GLU	-1	-0.862	-0.764	19.800	0.532	0.532	0.000	0.000	0.000	0.000
155	H	859	GLN	0	0.023	-0.093	20.658	-0.055	-0.055	0.000	0.000	0.000	0.000
156	H	859	GLN	0	-0.154	0.049	20.730	-0.032	-0.032	0.000	0.000	0.000	0.000
157	H	860	SER	0	-0.077	-0.127	20.256	-0.054	-0.054	0.000	0.000	0.000	0.000
158	H	860	SER	0	-0.051	0.029	19.251	-0.001	-0.001	0.000	0.000	0.000	0.000
159	H	861	ASP	0	0.124	-0.070	21.606	0.013	0.013	0.000	0.000	0.000	0.000
160	H	861	ASP	-1	-1.028	-0.860	24.918	0.317	0.317	0.000	0.000	0.000	0.000
161	H	862	ARG	0	0.051	-0.112	19.805	-0.042	-0.042	0.000	0.000	0.000	0.000
162	H	862	ARG	1	0.643	0.943	19.093	-0.496	-0.496	0.000	0.000	0.000	0.000
163	H	863	GLN	0	0.159	-0.090	19.687	0.087	0.087	0.000	0.000	0.000	0.000
164	H	863	GLN	0	-0.125	0.061	23.299	-0.004	-0.004	0.000	0.000	0.000	0.000
165	H	864	ASP	0	0.118	-0.069	20.879	0.032	0.032	0.000	0.000	0.000	0.000
166	H	864	ASP	-1	-0.915	-0.813	20.710	0.495	0.495	0.000	0.000	0.000	0.000
167	H	865	VAL	0	0.034	-0.102	16.870	-0.020	-0.020	0.000	0.000	0.000	0.000
168	H	865	VAL	0	-0.063	0.091	14.839	0.013	0.013	0.000	0.000	0.000	0.000
169	H	866	ALA	0	0.122	-0.092	16.315	0.135	0.135	0.000	0.000	0.000	0.000
170	H	866	ALA	0	-0.050	0.103	18.621	-0.015	-0.015	0.000	0.000	0.000	0.000
171	H	867	GLU	0	0.042	-0.142	17.371	0.079	0.079	0.000	0.000	0.000	0.000
172	H	867	GLU	-1	-0.950	-0.799	21.046	0.417	0.417	0.000	0.000	0.000	0.000
173	H	868	GLU	0	0.123	-0.093	16.914	-0.037	-0.037	0.000	0.000	0.000	0.000
174	H	868	GLU	-1	-0.949	-0.808	15.058	0.783	0.783	0.000	0.000	0.000	0.000
175	H	869	VAL	0	0.039	-0.116	13.329	0.004	0.004	0.000	0.000	0.000	0.000
176	H	869	VAL	0	-0.112	0.079	11.784	0.051	0.051	0.000	0.000	0.000	0.000
177	H	870	ARG	0	0.095	-0.073	13.854	0.115	0.115	0.000	0.000	0.000	0.000
178	H	870	ARG	1	0.712	0.942	17.651	-0.596	-0.596	0.000	0.000	0.000	0.000
179	H	871	ALA	0	0.163	-0.039	16.493	-0.003	-0.003	0.000	0.000	0.000	0.000
180	H	871	ALA	0	-0.097	0.086	17.693	-0.013	-0.013	0.000	0.000	0.000	0.000
181	H	872	VAL	0	-0.016	-0.102	13.346	-0.104	-0.104	0.000	0.000	0.000	0.000
182	H	872	VAL	0	-0.131	0.056	11.507	0.027	0.027	0.000	0.000	0.000	0.000
183	H	873	LEU	0	0.125	-0.095	12.677	0.053	0.053	0.000	0.000	0.000	0.000
184	H	873	LEU	0	-0.153	0.082	11.406	0.049	0.049	0.000	0.000	0.000	0.000
185	H	874	GLU	0	0.075	-0.099	13.608	-0.014	-0.014	0.000	0.000	0.000	0.000
186	H	874	GLU	-1	-1.057	-0.872	17.638	0.425	0.425	0.000	0.000	0.000	0.000
187	H	875	LEU	0	0.064	-0.139	15.272	-0.070	-0.070	0.000	0.000	0.000	0.000
188	H	875	LEU	0	-0.164	0.069	14.235	-0.014	-0.014	0.000	0.000	0.000	0.000
189	H	876	GLY	0	-0.049	-0.111	14.938	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:777:MET)