FMO DATABASE

FMODB ID: VRVL1

Calculation Name: 1EQ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EQ6

Chain ID: A

ChEMBL ID:

UniProt ID: P47123

Base Structure: X-ray

Registration Date: 2023-03-13

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2051506.172976
FMO2-HF: Nuclear repulsion	1977608.987902
FMO2-HF: Total energy	-73897.185074
FMO2-MP2: Total energy	-74114.239737

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(A:30:SER)

Summations of interaction energy for fragment #1(A:30: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.
-19.551	-16.007	4.426	-3.635	-4.332	-0.025

Interaction energy analysis for fragmet #1(A:30:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / 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	A	32	ASN	0	-0.066	-0.033	3.848	0.467	2.372	-0.012	-0.947	-0.945	0.005
4	A	33	ASN	0	-0.004	-0.034	6.421	0.393	0.393	0.000	0.000	0.000	0.000
5	A	34	LYS	1	0.905	0.949	9.333	1.339	1.339	0.000	0.000	0.000	0.000
6	A	35	GLU	-1	-0.895	-0.935	12.575	-0.283	-0.283	0.000	0.000	0.000	0.000
7	A	36	VAL	0	-0.036	-0.013	15.529	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	37	GLU	-1	-0.930	-0.970	18.801	-0.220	-0.220	0.000	0.000	0.000	0.000
9	A	38	LEU	0	-0.020	-0.011	20.737	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	39	TYR	0	-0.019	-0.063	24.097	0.024	0.024	0.000	0.000	0.000	0.000
11	A	40	GLY	0	-0.027	-0.010	27.745	0.021	0.021	0.000	0.000	0.000	0.000
12	A	41	GLY	0	0.031	0.021	25.739	0.013	0.013	0.000	0.000	0.000	0.000
13	A	42	ALA	0	-0.036	-0.009	26.329	0.012	0.012	0.000	0.000	0.000	0.000
14	A	43	ILE	0	-0.025	-0.008	22.456	0.024	0.024	0.000	0.000	0.000	0.000
15	A	44	THR	0	-0.018	-0.011	19.328	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	45	THR	0	0.010	0.000	17.036	0.007	0.007	0.000	0.000	0.000	0.000
17	A	46	VAL	0	-0.052	-0.026	11.589	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	47	VAL	0	0.035	0.023	13.582	0.025	0.025	0.000	0.000	0.000	0.000
19	A	48	PRO	0	0.041	0.028	9.824	-0.098	-0.098	0.000	0.000	0.000	0.000
20	A	49	PRO	0	-0.050	-0.011	9.617	0.366	0.366	0.000	0.000	0.000	0.000
21	A	50	GLY	0	0.064	0.020	12.600	-0.143	-0.143	0.000	0.000	0.000	0.000
22	A	51	PHE	0	0.013	0.021	12.254	0.083	0.083	0.000	0.000	0.000	0.000
23	A	52	ILE	0	-0.045	-0.023	16.535	0.034	0.034	0.000	0.000	0.000	0.000
24	A	53	ASP	-1	-0.752	-0.829	20.277	-0.407	-0.407	0.000	0.000	0.000	0.000
25	A	54	ALA	0	0.010	0.001	22.769	0.021	0.021	0.000	0.000	0.000	0.000
26	A	55	SER	0	0.025	-0.003	25.400	0.035	0.035	0.000	0.000	0.000	0.000
27	A	56	THR	0	-0.086	-0.053	25.673	0.022	0.022	0.000	0.000	0.000	0.000
28	A	57	LEU	0	-0.068	-0.037	26.079	0.014	0.014	0.000	0.000	0.000	0.000
29	A	58	ARG	1	0.801	0.883	29.498	0.331	0.331	0.000	0.000	0.000	0.000
30	A	59	GLU	-1	-0.913	-0.943	30.383	-0.207	-0.207	0.000	0.000	0.000	0.000
31	A	60	VAL	0	-0.012	-0.010	27.496	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	61	PRO	0	-0.003	-0.004	29.918	0.012	0.012	0.000	0.000	0.000	0.000
33	A	62	ASP	-1	-0.881	-0.932	30.860	-0.178	-0.178	0.000	0.000	0.000	0.000
34	A	63	THR	0	-0.054	-0.034	30.615	0.000	0.000	0.000	0.000	0.000	0.000
35	A	64	GLN	0	-0.105	-0.060	27.104	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.800	-0.879	23.389	-0.326	-0.326	0.000	0.000	0.000	0.000
37	A	66	VAL	0	-0.022	-0.014	22.776	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	67	TYR	0	-0.013	-0.021	18.528	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	68	VAL	0	-0.027	-0.022	19.349	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	69	ASN	0	-0.053	-0.029	13.462	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	70	SER	0	-0.070	-0.053	17.013	0.121	0.121	0.000	0.000	0.000	0.000
42	A	71	ARG	1	0.778	0.896	9.255	2.386	2.386	0.000	0.000	0.000	0.000
43	A	72	ARG	1	0.788	0.872	16.629	0.787	0.787	0.000	0.000	0.000	0.000
44	A	73	ASP	-1	-0.844	-0.918	16.338	-0.884	-0.884	0.000	0.000	0.000	0.000
45	A	74	GLU	-1	-0.900	-0.940	16.263	-0.716	-0.716	0.000	0.000	0.000	0.000
46	A	75	GLU	-1	-0.943	-0.962	14.112	-1.120	-1.120	0.000	0.000	0.000	0.000
47	A	76	GLU	-1	-0.916	-0.952	10.203	-1.477	-1.477	0.000	0.000	0.000	0.000
48	A	77	PHE	0	-0.024	-0.027	7.236	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	78	GLU	-1	-0.925	-0.971	2.262	-5.028	-4.330	0.978	-0.603	-1.072	-0.002
50	A	79	ASP	-1	-0.810	-0.917	2.139	-15.518	-14.795	3.462	-2.079	-2.106	-0.028
51	A	80	GLY	0	-0.019	-0.004	4.616	1.036	1.174	-0.001	-0.004	-0.133	0.000
52	A	81	LEU	0	-0.063	-0.034	6.120	0.885	0.885	0.000	0.000	0.000	0.000
53	A	82	ALA	0	-0.004	-0.008	9.303	-0.137	-0.137	0.000	0.000	0.000	0.000
54	A	83	THR	0	0.012	-0.019	12.449	-0.137	-0.137	0.000	0.000	0.000	0.000
55	A	84	ASN	0	-0.029	-0.008	15.622	0.025	0.025	0.000	0.000	0.000	0.000
56	A	85	GLU	-1	-0.755	-0.850	13.121	-1.183	-1.183	0.000	0.000	0.000	0.000
57	A	86	SER	0	-0.022	-0.012	16.676	0.022	0.022	0.000	0.000	0.000	0.000
58	A	87	ILE	0	-0.020	-0.010	14.661	0.001	0.001	0.000	0.000	0.000	0.000
59	A	88	ILE	0	0.024	0.014	18.899	0.012	0.012	0.000	0.000	0.000	0.000
60	A	89	VAL	0	-0.019	-0.004	20.447	0.011	0.011	0.000	0.000	0.000	0.000
61	A	90	ASP	-1	-0.743	-0.861	22.923	-0.200	-0.200	0.000	0.000	0.000	0.000
62	A	91	LEU	0	-0.050	-0.017	26.460	0.014	0.014	0.000	0.000	0.000	0.000
63	A	92	LEU	0	0.004	0.009	29.060	0.007	0.007	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.889	-0.953	31.345	-0.080	-0.080	0.000	0.000	0.000	0.000
65	A	94	THR	0	-0.122	-0.087	32.752	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	95	VAL	0	0.010	0.017	32.130	0.004	0.004	0.000	0.000	0.000	0.000
67	A	96	ASP	-1	-0.902	-0.950	34.655	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	97	LYS	1	0.727	0.854	33.615	0.022	0.022	0.000	0.000	0.000	0.000
69	A	98	SER	0	0.020	-0.009	33.815	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	99	ASP	-1	-0.856	-0.924	30.917	0.037	0.037	0.000	0.000	0.000	0.000
71	A	100	LEU	0	-0.020	0.003	24.780	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	101	LYS	1	0.813	0.899	26.688	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	102	GLU	-1	-0.846	-0.928	28.203	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	103	ALA	0	0.010	0.013	29.677	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	104	TRP	0	-0.017	-0.025	21.791	0.000	0.000	0.000	0.000	0.000	0.000
76	A	105	GLN	0	-0.020	-0.028	26.917	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	106	PHE	0	-0.030	-0.005	28.590	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	107	HIS	1	0.836	0.877	27.558	0.091	0.091	0.000	0.000	0.000	0.000
79	A	108	VAL	0	-0.017	0.005	24.374	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	109	GLU	-1	-0.820	-0.877	26.988	-0.115	-0.115	0.000	0.000	0.000	0.000
81	A	110	ASP	-1	-0.821	-0.904	29.857	-0.120	-0.120	0.000	0.000	0.000	0.000
82	A	111	LEU	0	-0.041	-0.019	24.491	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	112	THR	0	-0.035	-0.053	26.861	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.920	-0.965	29.183	-0.105	-0.105	0.000	0.000	0.000	0.000
85	A	114	LEU	0	-0.052	-0.009	29.445	0.002	0.002	0.000	0.000	0.000	0.000
86	A	115	ASN	0	-0.070	-0.024	28.009	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	116	GLY	0	-0.061	-0.037	31.554	0.003	0.003	0.000	0.000	0.000	0.000
88	A	117	THR	0	-0.019	-0.042	29.695	0.008	0.008	0.000	0.000	0.000	0.000
89	A	118	THR	0	-0.087	-0.052	32.610	0.006	0.006	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.810	0.894	30.115	0.063	0.063	0.000	0.000	0.000	0.000
91	A	120	TRP	0	0.017	0.002	25.259	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	121	GLU	-1	-0.902	-0.940	25.476	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	122	ALA	0	0.026	0.008	23.234	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	123	LEU	0	-0.030	-0.019	19.563	0.024	0.024	0.000	0.000	0.000	0.000
95	A	124	GLN	0	-0.051	-0.031	14.868	0.013	0.013	0.000	0.000	0.000	0.000
96	A	125	GLU	-1	-0.822	-0.893	19.354	0.003	0.003	0.000	0.000	0.000	0.000
97	A	126	ASP	-1	-0.807	-0.859	17.036	0.266	0.266	0.000	0.000	0.000	0.000
98	A	127	THR	0	-0.030	-0.012	19.921	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	128	VAL	0	-0.024	-0.004	17.227	0.039	0.039	0.000	0.000	0.000	0.000
100	A	129	GLN	0	-0.006	-0.010	19.681	0.016	0.016	0.000	0.000	0.000	0.000
101	A	130	GLN	0	0.040	0.009	22.928	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	131	GLY	0	-0.012	0.003	26.460	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	132	THR	0	0.000	-0.004	25.141	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	133	LYS	1	0.891	0.948	19.579	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	134	PHE	0	0.005	-0.001	21.548	0.043	0.043	0.000	0.000	0.000	0.000
106	A	135	THR	0	0.005	-0.011	16.404	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	136	GLY	0	0.045	0.013	18.719	0.049	0.049	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.058	-0.015	14.667	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	138	VAL	0	0.015	0.014	18.868	0.044	0.044	0.000	0.000	0.000	0.000
110	A	139	MET	0	0.014	0.012	21.677	-0.050	-0.050	0.000	0.000	0.000	0.000
111	A	140	GLU	-1	-0.779	-0.853	23.938	-0.134	-0.134	0.000	0.000	0.000	0.000
112	A	141	VAL	0	-0.032	-0.027	27.237	0.000	0.000	0.000	0.000	0.000	0.000
113	A	142	ALA	0	-0.046	-0.021	29.761	0.010	0.010	0.000	0.000	0.000	0.000
114	A	143	ASN	0	0.089	0.034	32.177	0.006	0.006	0.000	0.000	0.000	0.000
115	A	144	LYS	1	0.952	0.978	34.727	0.119	0.119	0.000	0.000	0.000	0.000
116	A	145	TRP	0	-0.010	0.004	34.256	0.008	0.008	0.000	0.000	0.000	0.000
117	A	146	GLY	0	-0.027	-0.007	37.561	0.004	0.004	0.000	0.000	0.000	0.000
118	A	147	LYS	1	0.774	0.872	35.626	0.104	0.104	0.000	0.000	0.000	0.000
119	A	148	PRO	0	0.064	0.047	30.704	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	149	ASP	-1	-0.888	-0.944	29.506	-0.148	-0.148	0.000	0.000	0.000	0.000
121	A	150	LEU	0	-0.099	-0.045	30.803	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	151	ALA	0	-0.015	-0.018	29.550	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	152	GLN	0	-0.054	-0.035	21.819	0.019	0.019	0.000	0.000	0.000	0.000
124	A	153	THR	0	0.047	0.024	23.107	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	154	VAL	0	0.005	0.002	21.689	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	155	VAL	0	-0.015	-0.001	17.858	0.044	0.044	0.000	0.000	0.000	0.000
127	A	156	ILE	0	0.016	0.001	19.381	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	157	GLY	0	0.006	0.008	16.617	0.054	0.054	0.000	0.000	0.000	0.000
129	A	158	VAL	0	0.031	0.009	17.647	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	159	ALA	0	-0.029	-0.016	18.515	0.044	0.044	0.000	0.000	0.000	0.000
131	A	160	LEU	0	-0.024	0.012	20.652	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	161	ILE	0	-0.025	-0.021	19.998	0.032	0.032	0.000	0.000	0.000	0.000
133	A	162	ARG	1	0.804	0.869	24.172	0.021	0.021	0.000	0.000	0.000	0.000
134	A	163	LEU	0	-0.006	0.011	25.888	0.018	0.018	0.000	0.000	0.000	0.000
135	A	164	THR	0	0.030	-0.007	29.295	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	165	GLN	0	-0.104	-0.047	32.300	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	166	PHE	0	-0.010	-0.021	31.180	0.002	0.002	0.000	0.000	0.000	0.000
138	A	167	ASP	-1	-0.867	-0.889	33.944	-0.060	-0.060	0.000	0.000	0.000	0.000
139	A	168	THR	0	0.020	0.013	29.210	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	169	ASP	-1	-0.754	-0.833	28.699	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	170	VAL	0	-0.001	0.001	23.656	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	171	VAL	0	-0.003	0.000	24.001	0.014	0.014	0.000	0.000	0.000	0.000
143	A	172	ILE	0	-0.012	-0.004	17.809	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	173	SER	0	-0.033	-0.016	19.986	0.027	0.027	0.000	0.000	0.000	0.000
145	A	174	ILE	0	0.021	0.001	14.269	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	175	ASN	0	-0.010	-0.001	17.795	0.060	0.060	0.000	0.000	0.000	0.000
147	A	176	VAL	0	0.021	-0.007	15.173	-0.097	-0.097	0.000	0.000	0.000	0.000
148	A	177	PRO	0	0.013	0.011	17.847	0.065	0.065	0.000	0.000	0.000	0.000
149	A	178	LEU	0	-0.015	0.012	17.483	-0.063	-0.063	0.000	0.000	0.000	0.000
150	A	179	THR	0	0.010	-0.019	17.409	0.035	0.035	0.000	0.000	0.000	0.000
151	A	180	LYS	1	0.957	0.974	20.110	0.252	0.252	0.000	0.000	0.000	0.000
152	A	181	GLU	-1	-0.835	-0.909	18.874	-0.382	-0.382	0.000	0.000	0.000	0.000
153	A	182	GLU	-1	-0.720	-0.812	14.642	-0.648	-0.648	0.000	0.000	0.000	0.000
154	A	183	ALA	0	0.032	0.015	18.668	0.037	0.037	0.000	0.000	0.000	0.000
155	A	184	SER	0	-0.117	-0.072	22.014	0.041	0.041	0.000	0.000	0.000	0.000
156	A	185	GLN	0	-0.021	-0.035	16.215	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	186	ALA	0	0.039	0.022	20.225	0.037	0.037	0.000	0.000	0.000	0.000
158	A	187	SER	0	-0.016	-0.015	21.493	0.028	0.028	0.000	0.000	0.000	0.000
159	A	188	ASN	0	-0.149	-0.070	23.231	0.027	0.027	0.000	0.000	0.000	0.000
160	A	189	LYS	1	0.903	0.945	23.160	0.029	0.029	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.848	-0.887	18.548	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	191	LEU	0	0.018	-0.002	14.026	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	192	PRO	0	-0.002	0.006	14.803	0.014	0.014	0.000	0.000	0.000	0.000
164	A	193	ALA	0	0.024	0.004	9.370	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	194	ARG	1	0.782	0.850	9.625	0.780	0.780	0.000	0.000	0.000	0.000
166	A	195	CYS	0	-0.009	0.002	10.943	-0.071	-0.071	0.000	0.000	0.000	0.000
167	A	196	HIS	0	-0.001	0.003	7.497	-0.117	-0.117	0.000	0.000	0.000	0.000
168	A	197	ALA	0	-0.014	-0.006	7.158	0.139	0.139	0.000	0.000	0.000	0.000
169	A	198	VAL	0	0.035	0.006	8.198	-0.068	-0.068	0.000	0.000	0.000	0.000
170	A	199	TYR	0	-0.022	-0.032	11.288	0.047	0.047	0.000	0.000	0.000	0.000
171	A	200	GLN	0	-0.028	-0.011	4.484	0.882	0.962	-0.001	-0.002	-0.076	0.000
172	A	201	LEU	0	0.032	0.018	8.897	0.081	0.081	0.000	0.000	0.000	0.000
173	A	202	LEU	0	-0.032	0.002	10.153	0.127	0.127	0.000	0.000	0.000	0.000
174	A	203	GLN	0	0.014	-0.003	11.705	0.177	0.177	0.000	0.000	0.000	0.000
175	A	204	GLU	-1	-0.875	-0.915	8.225	-0.876	-0.876	0.000	0.000	0.000	0.000
176	A	205	MET	0	0.010	0.012	11.828	0.044	0.044	0.000	0.000	0.000	0.000
177	A	206	VAL	0	0.044	0.025	14.830	0.061	0.061	0.000	0.000	0.000	0.000
178	A	207	ARG	1	0.830	0.920	10.912	-0.221	-0.221	0.000	0.000	0.000	0.000
179	A	208	LYS	1	0.844	0.898	10.099	0.473	0.473	0.000	0.000	0.000	0.000
180	A	209	PHE	0	0.045	0.043	15.926	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	210	HIS	0	-0.086	-0.044	18.076	0.064	0.064	0.000	0.000	0.000	0.000
182	A	211	VAL	0	0.036	0.019	21.780	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	212	VAL	0	-0.050	-0.017	23.994	0.023	0.023	0.000	0.000	0.000	0.000
184	A	213	ASP	-1	-0.850	-0.907	26.456	-0.079	-0.079	0.000	0.000	0.000	0.000
185	A	214	THR	0	-0.022	-0.012	30.050	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	215	SER	0	-0.111	-0.086	31.986	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	216	LEU	0	-0.006	0.012	29.023	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	217	PHE	0	0.013	0.013	28.502	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	218	ALA	0	-0.062	-0.032	34.585	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:SER)