FMO DATABASE

FMODB ID: RYGK8

Calculation Name: 3RNV-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3RNV

Chain ID: A

ChEMBL ID:

UniProt ID: P89509

Base Structure: X-ray

Registration Date: 2025-07-09

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	OptHSide
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	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1076784.095526
FMO2-HF: Nuclear repulsion	1027277.704796
FMO2-HF: Total energy	-49506.39073
FMO2-MP2: Total energy	-49649.083745

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(A:336:MET)

Summations of interaction energy for fragment #1(A:336: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.
-0.698	2.694	-0.016	-1.976	-1.4	0.01

Interaction energy analysis for fragmet #1(A:336:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.125 / q_NPA : 0.019

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	A	337	TYR	0	-0.129	0.082	4.247	-0.720	-0.130	0.003	-0.248	-0.345	0.000
5	A	338	ILE	0	0.129	-0.079	3.826	-2.287	0.482	-0.018	-1.712	-1.040	0.010
6	A	338	ILE	0	-0.110	0.076	7.175	0.065	0.065	0.000	0.000	0.000	0.000
7	A	339	ALA	0	0.122	-0.106	6.846	0.210	0.210	0.000	0.000	0.000	0.000
8	A	339	ALA	0	-0.081	0.124	8.540	0.056	0.056	0.000	0.000	0.000	0.000
9	A	340	LYS	0	0.099	-0.101	9.508	0.106	0.106	0.000	0.000	0.000	0.000
10	A	340	LYS	1	0.848	1.059	11.924	0.654	0.654	0.000	0.000	0.000	0.000
11	A	341	GLU	0	0.183	-0.086	12.731	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	341	GLU	-1	-1.009	-0.848	17.171	-0.262	-0.262	0.000	0.000	0.000	0.000
13	A	342	GLY	0	-0.011	-0.108	16.243	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	343	TYR	0	0.081	0.012	14.171	0.042	0.042	0.000	0.000	0.000	0.000
15	A	343	TYR	0	-0.107	0.080	13.411	0.004	0.004	0.000	0.000	0.000	0.000
16	A	344	CYS	0	0.181	-0.081	11.232	-0.194	-0.194	0.000	0.000	0.000	0.000
17	A	344	CYS	0	-0.096	0.108	11.755	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	345	TYR	0	0.069	-0.104	11.574	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	345	TYR	0	-0.068	0.082	14.989	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	346	ILE	0	0.054	-0.099	10.957	0.084	0.084	0.000	0.000	0.000	0.000
21	A	346	ILE	0	-0.064	0.100	9.104	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	347	ASN	0	0.047	-0.110	7.939	-0.273	-0.273	0.000	0.000	0.000	0.000
23	A	347	ASN	0	-0.048	0.080	7.160	-0.501	-0.501	0.000	0.000	0.000	0.000
24	A	348	ILE	0	0.145	-0.038	8.723	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	348	ILE	0	-0.087	0.084	12.616	0.020	0.020	0.000	0.000	0.000	0.000
26	A	349	PHE	0	0.089	-0.101	11.029	0.103	0.103	0.000	0.000	0.000	0.000
27	A	349	PHE	0	-0.074	0.069	11.150	0.013	0.013	0.000	0.000	0.000	0.000
28	A	350	LEU	0	0.055	-0.104	6.425	0.343	0.343	0.000	0.000	0.000	0.000
29	A	350	LEU	0	-0.080	0.087	5.127	-0.014	0.019	-0.001	-0.016	-0.015	0.000
30	A	351	ALA	0	0.101	-0.088	6.612	-0.161	-0.161	0.000	0.000	0.000	0.000
31	A	351	ALA	0	-0.039	0.130	8.357	0.032	0.032	0.000	0.000	0.000	0.000
32	A	352	MET	0	0.041	-0.122	8.007	0.245	0.245	0.000	0.000	0.000	0.000
33	A	352	MET	0	-0.111	0.080	11.267	0.013	0.013	0.000	0.000	0.000	0.000
34	A	353	LEU	0	0.022	-0.083	7.734	0.238	0.238	0.000	0.000	0.000	0.000
35	A	353	LEU	0	-0.080	0.087	6.002	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	354	VAL	0	0.026	-0.110	8.736	0.034	0.034	0.000	0.000	0.000	0.000
37	A	354	VAL	0	-0.056	0.116	7.253	0.036	0.036	0.000	0.000	0.000	0.000
38	A	355	ASN	0	0.075	-0.074	9.638	0.108	0.108	0.000	0.000	0.000	0.000
39	A	355	ASN	0	-0.162	0.029	13.214	0.031	0.031	0.000	0.000	0.000	0.000
40	A	356	VAL	0	0.084	-0.077	12.131	0.027	0.027	0.000	0.000	0.000	0.000
41	A	356	VAL	0	-0.104	0.086	11.489	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	357	LYS	0	0.162	-0.077	12.974	0.029	0.029	0.000	0.000	0.000	0.000
43	A	357	LYS	1	0.795	1.042	16.965	0.157	0.157	0.000	0.000	0.000	0.000
44	A	358	GLU	0	0.125	-0.125	13.130	-0.098	-0.098	0.000	0.000	0.000	0.000
45	A	358	GLU	-1	-0.961	-0.803	12.408	0.078	0.078	0.000	0.000	0.000	0.000
46	A	359	SER	0	-0.033	-0.102	14.177	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	359	SER	0	-0.021	0.067	18.658	0.004	0.004	0.000	0.000	0.000	0.000
48	A	360	GLN	0	-0.024	-0.147	15.539	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	360	GLN	0	-0.006	0.124	15.870	0.022	0.022	0.000	0.000	0.000	0.000
50	A	361	ALA	0	0.170	-0.052	11.570	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	361	ALA	0	-0.036	0.133	10.549	0.001	0.001	0.000	0.000	0.000	0.000
52	A	362	LYS	0	0.041	-0.104	12.039	-0.194	-0.194	0.000	0.000	0.000	0.000
53	A	362	LYS	1	0.896	1.058	13.025	0.508	0.508	0.000	0.000	0.000	0.000
54	A	363	GLU	0	0.067	-0.144	13.609	-0.101	-0.101	0.000	0.000	0.000	0.000
55	A	363	GLU	-1	-0.932	-0.773	16.876	-0.353	-0.353	0.000	0.000	0.000	0.000
56	A	364	PHE	0	0.171	-0.059	13.399	0.000	0.000	0.000	0.000	0.000	0.000
57	A	364	PHE	0	-0.082	0.103	11.209	0.021	0.021	0.000	0.000	0.000	0.000
58	A	365	THR	0	0.036	-0.105	10.829	0.009	0.009	0.000	0.000	0.000	0.000
59	A	365	THR	0	-0.075	0.056	9.252	-0.144	-0.144	0.000	0.000	0.000	0.000
60	A	366	LYS	0	0.042	-0.092	11.835	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	366	LYS	1	0.860	1.058	14.723	0.529	0.529	0.000	0.000	0.000	0.000
62	A	367	VAL	0	0.067	-0.061	14.935	0.020	0.020	0.000	0.000	0.000	0.000
63	A	367	VAL	0	-0.051	0.108	16.232	0.010	0.010	0.000	0.000	0.000	0.000
64	A	368	VAL	0	0.095	-0.080	12.907	0.107	0.107	0.000	0.000	0.000	0.000
65	A	368	VAL	0	-0.078	0.093	11.418	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	369	ARG	0	0.084	-0.093	13.094	0.057	0.057	0.000	0.000	0.000	0.000
67	A	369	ARG	1	0.698	0.972	11.375	1.005	1.005	0.000	0.000	0.000	0.000
68	A	370	ASP	0	0.040	-0.099	13.945	0.023	0.023	0.000	0.000	0.000	0.000
69	A	370	ASP	-1	-0.890	-0.818	16.573	-0.715	-0.715	0.000	0.000	0.000	0.000
70	A	371	LYS	0	0.094	-0.049	17.534	0.054	0.054	0.000	0.000	0.000	0.000
71	A	371	LYS	1	0.688	0.943	19.339	0.374	0.374	0.000	0.000	0.000	0.000
72	A	372	LEU	0	0.126	-0.089	17.506	0.047	0.047	0.000	0.000	0.000	0.000
73	A	372	LEU	0	-0.108	0.082	15.979	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	373	VAL	0	0.073	-0.097	15.772	0.066	0.066	0.000	0.000	0.000	0.000
75	A	373	VAL	0	-0.099	0.089	13.611	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	374	GLY	0	-0.018	-0.119	16.978	0.037	0.037	0.000	0.000	0.000	0.000
77	A	375	GLU	0	0.085	0.016	20.227	0.034	0.034	0.000	0.000	0.000	0.000
78	A	375	GLU	-1	-0.886	-0.789	21.645	-0.368	-0.368	0.000	0.000	0.000	0.000
79	A	376	LEU	0	0.054	-0.096	19.501	0.048	0.048	0.000	0.000	0.000	0.000
80	A	376	LEU	0	-0.127	0.075	17.571	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	377	GLY	0	0.032	-0.076	19.991	0.038	0.038	0.000	0.000	0.000	0.000
82	A	378	LYS	0	0.101	0.029	18.829	-0.064	-0.064	0.000	0.000	0.000	0.000
83	A	378	LYS	1	0.800	1.032	18.847	0.354	0.354	0.000	0.000	0.000	0.000
84	A	379	TRP	0	-0.047	-0.093	19.094	0.026	0.026	0.000	0.000	0.000	0.000
85	A	379	TRP	0	-0.098	0.056	18.722	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	380	PRO	0	0.115	-0.055	18.574	0.039	0.039	0.000	0.000	0.000	0.000
87	A	381	THR	0	0.016	-0.007	21.233	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	381	THR	0	-0.041	0.044	24.835	0.006	0.006	0.000	0.000	0.000	0.000
89	A	382	LEU	0	0.137	-0.069	20.917	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	382	LEU	0	-0.091	0.089	19.842	0.003	0.003	0.000	0.000	0.000	0.000
91	A	383	LEU	0	0.048	-0.129	21.758	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	383	LEU	0	-0.051	0.133	25.668	0.004	0.004	0.000	0.000	0.000	0.000
93	A	384	ASP	0	0.089	-0.096	23.151	0.003	0.003	0.000	0.000	0.000	0.000
94	A	384	ASP	-1	-0.860	-0.778	22.588	-0.258	-0.258	0.000	0.000	0.000	0.000
95	A	385	VAL	0	0.114	-0.078	18.669	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	385	VAL	0	-0.105	0.098	16.687	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	386	ALA	0	0.163	-0.074	18.895	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	386	ALA	0	-0.091	0.097	21.029	0.008	0.008	0.000	0.000	0.000	0.000
99	A	387	THR	0	-0.037	-0.145	20.587	0.003	0.003	0.000	0.000	0.000	0.000
100	A	387	THR	0	-0.060	0.076	23.459	0.011	0.011	0.000	0.000	0.000	0.000
101	A	388	ALA	0	0.078	-0.093	19.131	0.028	0.028	0.000	0.000	0.000	0.000
102	A	388	ALA	0	-0.041	0.119	18.471	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	389	CYS	0	0.027	-0.134	17.359	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	389	CYS	0	-0.128	0.064	16.928	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	390	TYR	0	0.110	-0.069	18.270	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	390	TYR	0	-0.116	0.085	22.842	0.010	0.010	0.000	0.000	0.000	0.000
107	A	391	PHE	0	0.110	-0.058	21.476	0.027	0.027	0.000	0.000	0.000	0.000
108	A	391	PHE	0	-0.100	0.064	19.800	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	392	LEU	0	0.063	-0.121	17.212	0.028	0.028	0.000	0.000	0.000	0.000
110	A	392	LEU	0	-0.080	0.102	14.671	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	393	LYS	0	0.104	-0.054	18.662	0.000	0.000	0.000	0.000	0.000	0.000
112	A	393	LYS	1	0.805	1.012	19.747	0.162	0.162	0.000	0.000	0.000	0.000
113	A	394	VAL	0	0.004	-0.112	20.027	0.019	0.019	0.000	0.000	0.000	0.000
114	A	394	VAL	0	-0.072	0.107	23.438	0.004	0.004	0.000	0.000	0.000	0.000
115	A	395	PHE	0	0.062	-0.098	21.158	0.030	0.030	0.000	0.000	0.000	0.000
116	A	395	PHE	0	-0.099	0.078	20.271	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	396	TYR	0	0.010	-0.100	17.380	0.024	0.024	0.000	0.000	0.000	0.000
118	A	396	TYR	0	-0.152	0.020	16.752	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	397	PRO	0	0.094	-0.084	18.112	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	398	ASP	0	0.079	-0.015	18.083	0.007	0.007	0.000	0.000	0.000	0.000
121	A	398	ASP	-1	-0.935	-0.827	17.222	-0.126	-0.126	0.000	0.000	0.000	0.000
122	A	399	VAL	0	0.102	-0.103	14.954	0.042	0.042	0.000	0.000	0.000	0.000
123	A	399	VAL	0	-0.071	0.122	13.852	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	400	ALA	0	0.055	-0.099	15.768	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	400	ALA	0	-0.075	0.093	20.030	0.004	0.004	0.000	0.000	0.000	0.000
126	A	401	ASN	0	0.043	-0.095	17.703	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	401	ASN	0	-0.093	0.061	17.690	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	402	ALA	0	0.114	-0.088	13.107	0.080	0.080	0.000	0.000	0.000	0.000
129	A	402	ALA	0	-0.058	0.133	12.056	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	403	GLU	0	0.069	-0.121	12.979	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	403	GLU	-1	-0.975	-0.830	12.042	0.205	0.205	0.000	0.000	0.000	0.000
132	A	404	LEU	0	0.012	-0.129	11.319	-0.076	-0.076	0.000	0.000	0.000	0.000
133	A	404	LEU	0	-0.102	0.090	12.727	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	405	PRO	0	0.024	-0.088	8.490	0.075	0.075	0.000	0.000	0.000	0.000
135	A	406	ARG	0	0.160	0.057	10.922	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	406	ARG	1	0.682	0.947	13.512	-0.145	-0.145	0.000	0.000	0.000	0.000
137	A	407	MET	0	0.049	-0.114	13.826	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	407	MET	0	-0.109	0.099	15.112	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	408	LEU	0	0.126	-0.104	16.447	0.027	0.027	0.000	0.000	0.000	0.000
140	A	408	LEU	0	-0.133	0.098	17.307	0.003	0.003	0.000	0.000	0.000	0.000
141	A	409	VAL	0	0.106	-0.119	18.859	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	409	VAL	0	-0.090	0.113	21.510	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	410	ASP	0	0.139	-0.085	22.203	0.026	0.026	0.000	0.000	0.000	0.000
144	A	410	ASP	-1	-0.892	-0.758	23.542	-0.080	-0.080	0.000	0.000	0.000	0.000
145	A	411	HIS	0	0.061	-0.123	24.602	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	411	HIS	0	-0.063	0.113	26.533	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	412	LYS	0	0.106	-0.088	27.946	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	412	LYS	1	0.866	1.076	28.533	0.062	0.062	0.000	0.000	0.000	0.000
149	A	413	THR	0	-0.038	-0.137	26.247	0.003	0.003	0.000	0.000	0.000	0.000
150	A	413	THR	0	-0.061	0.037	25.136	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	414	LYS	0	0.081	-0.041	26.628	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	414	LYS	1	0.794	1.033	27.634	0.090	0.090	0.000	0.000	0.000	0.000
153	A	415	ILE	0	0.059	-0.111	22.598	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	415	ILE	0	-0.077	0.095	20.483	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	416	ILE	0	0.084	-0.101	20.043	0.033	0.033	0.000	0.000	0.000	0.000
156	A	416	ILE	0	-0.072	0.104	18.047	0.001	0.001	0.000	0.000	0.000	0.000
157	A	417	HIS	0	0.093	-0.102	16.785	-0.057	-0.057	0.000	0.000	0.000	0.000
158	A	417	HIS	0	-0.094	0.087	16.334	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	418	VAL	0	0.114	-0.106	13.026	0.085	0.085	0.000	0.000	0.000	0.000
160	A	418	VAL	0	-0.096	0.117	11.029	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	419	VAL	0	0.046	-0.112	11.204	-0.095	-0.095	0.000	0.000	0.000	0.000
162	A	419	VAL	0	-0.128	0.074	12.603	0.018	0.018	0.000	0.000	0.000	0.000
163	A	420	ASP	0	0.132	-0.102	7.704	0.025	0.025	0.000	0.000	0.000	0.000
164	A	420	ASP	-1	-0.921	-0.782	6.879	0.161	0.161	0.000	0.000	0.000	0.000
165	A	421	SER	0	0.096	-0.056	8.369	0.235	0.235	0.000	0.000	0.000	0.000
166	A	421	SER	0	-0.087	0.038	10.862	0.016	0.016	0.000	0.000	0.000	0.000
167	A	422	TYR	0	0.100	-0.063	11.111	-0.058	-0.058	0.000	0.000	0.000	0.000
168	A	422	TYR	0	-0.058	0.110	13.553	0.012	0.012	0.000	0.000	0.000	0.000
169	A	423	GLY	0	0.031	-0.098	14.157	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	424	SER	0	0.020	0.044	17.433	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	424	SER	0	-0.028	0.041	17.743	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	425	LEU	0	0.097	-0.097	19.162	0.023	0.023	0.000	0.000	0.000	0.000
173	A	425	LEU	0	-0.074	0.139	21.421	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	426	SER	0	0.074	-0.077	19.052	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	426	SER	0	0.004	0.110	19.803	0.001	0.001	0.000	0.000	0.000	0.000
176	A	427	THR	0	-0.069	-0.102	20.372	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	427	THR	0	-0.039	0.055	22.943	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	428	GLY	0	0.090	-0.072	23.382	0.001	0.001	0.000	0.000	0.000	0.000
179	A	429	TYR	0	0.101	0.017	25.212	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	429	TYR	0	-0.034	0.110	28.241	0.001	0.001	0.000	0.000	0.000	0.000
181	A	430	HIS	0	0.047	-0.075	23.984	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	430	HIS	0	-0.127	0.062	23.202	0.010	0.010	0.000	0.000	0.000	0.000
183	A	431	VAL	0	0.155	-0.101	20.517	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	431	VAL	0	-0.111	0.105	18.826	0.003	0.003	0.000	0.000	0.000	0.000
185	A	432	LEU	0	0.132	-0.070	20.262	0.016	0.016	0.000	0.000	0.000	0.000
186	A	432	LEU	0	-0.074	0.103	19.790	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	433	LYS	0	-0.028	-0.087	19.474	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	433	LYS	1	0.847	1.040	21.755	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	434	THR	0	0.050	-0.095	19.798	0.022	0.022	0.000	0.000	0.000	0.000
190	A	434	THR	0	-0.066	0.069	18.303	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	435	ASN	0	0.212	-0.048	16.706	-0.037	-0.037	0.000	0.000	0.000	0.000
192	A	435	ASN	0	-0.120	0.071	17.251	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	436	THR	0	0.083	-0.039	15.500	0.005	0.005	0.000	0.000	0.000	0.000
194	A	436	THR	0	-0.064	0.052	16.392	0.003	0.003	0.000	0.000	0.000	0.000
195	A	437	VAL	0	0.127	-0.109	16.219	0.003	0.003	0.000	0.000	0.000	0.000
196	A	437	VAL	0	-0.076	0.136	14.675	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	438	GLU	0	0.176	-0.075	17.286	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	438	GLU	-1	-0.914	-0.784	20.721	-0.120	-0.120	0.000	0.000	0.000	0.000
199	A	439	GLN	0	-0.013	-0.148	20.207	0.005	0.005	0.000	0.000	0.000	0.000
200	A	439	GLN	0	-0.049	0.112	20.135	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	440	LEU	0	0.143	-0.085	19.408	0.025	0.025	0.000	0.000	0.000	0.000
202	A	440	LEU	0	-0.084	0.121	17.509	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	441	ILE	0	0.087	-0.086	20.782	0.001	0.001	0.000	0.000	0.000	0.000
204	A	441	ILE	0	-0.093	0.096	20.047	0.003	0.003	0.000	0.000	0.000	0.000
205	A	442	LYS	0	0.072	-0.119	22.834	0.002	0.002	0.000	0.000	0.000	0.000
206	A	442	LYS	1	0.706	0.970	23.936	0.092	0.092	0.000	0.000	0.000	0.000
207	A	443	PHE	0	0.052	-0.077	24.425	0.009	0.009	0.000	0.000	0.000	0.000
208	A	443	PHE	0	-0.091	0.069	23.712	0.003	0.003	0.000	0.000	0.000	0.000
209	A	444	THR	0	0.005	-0.084	24.722	0.014	0.014	0.000	0.000	0.000	0.000
210	A	444	THR	0	-0.010	0.072	23.791	0.002	0.002	0.000	0.000	0.000	0.000
211	A	445	ARG	0	0.060	-0.058	25.921	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	445	ARG	1	0.868	1.051	26.956	0.106	0.106	0.000	0.000	0.000	0.000
213	A	446	CYS	0	0.110	-0.098	28.333	0.005	0.005	0.000	0.000	0.000	0.000
214	A	446	CYS	0	-0.143	0.095	30.142	0.003	0.003	0.000	0.000	0.000	0.000
215	A	447	ASN	0	0.104	-0.070	31.049	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	447	ASN	0	-0.094	0.069	35.221	0.000	0.000	0.000	0.000	0.000	0.000
217	A	448	LEU	0	0.080	-0.087	33.661	0.000	0.000	0.000	0.000	0.000	0.000
218	A	448	LEU	0	-0.062	0.094	33.368	0.001	0.001	0.000	0.000	0.000	0.000
219	A	449	GLU	0	0.097	-0.100	32.450	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	449	GLU	-1	-0.903	-0.770	32.367	-0.120	-0.120	0.000	0.000	0.000	0.000
221	A	450	SER	0	0.078	-0.097	30.143	0.005	0.005	0.000	0.000	0.000	0.000
222	A	450	SER	0	-0.037	0.071	29.337	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	451	SER	0	0.101	-0.054	30.319	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	451	SER	0	-0.050	0.065	31.087	0.001	0.001	0.000	0.000	0.000	0.000
225	A	452	LEU	0	0.039	-0.122	26.671	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	452	LEU	0	-0.069	0.112	25.093	0.001	0.001	0.000	0.000	0.000	0.000
227	A	453	LYS	0	0.058	-0.127	25.331	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	453	LYS	1	0.802	1.047	27.005	0.124	0.124	0.000	0.000	0.000	0.000
229	A	454	HIS	0	0.081	-0.059	25.814	-0.023	-0.023	0.000	0.000	0.000	0.000
230	A	454	HIS	0	-0.123	0.076	29.066	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	455	TYR	0	0.098	-0.104	24.757	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	455	TYR	0	-0.123	0.049	24.004	0.005	0.005	0.000	0.000	0.000	0.000
233	A	456	ARG	0	0.082	-0.074	22.809	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	456	ARG	1	0.815	1.055	22.317	0.176	0.176	0.000	0.000	0.000	0.000
235	A	457	VAL	0	0.051	-0.121	18.631	0.034	0.034	0.000	0.000	0.000	0.000
236	A	457	VAL	0	-0.063	0.126	16.542	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	458	GLY	0	-0.014	-0.093	15.602	-0.051	-0.051	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:336:MET)