FMO DATABASE

FMODB ID: 76VRK

Calculation Name: 3BHW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BHW

Chain ID: A

ChEMBL ID:

UniProt ID: Q2W5N3

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2287309.512643
FMO2-HF: Nuclear repulsion	2207426.864527
FMO2-HF: Total energy	-79882.648116
FMO2-MP2: Total energy	-80112.574648

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-9.825	0.317	5.03	-5.631	-9.54	-0.038

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.005

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	6	TYR	0	-0.075	-0.071	3.329	-0.639	1.249	0.031	-0.891	-1.027	0.002
4	A	7	LYS	1	0.933	0.944	3.196	0.386	1.604	0.143	-0.431	-0.930	-0.003
5	A	8	ALA	0	0.032	0.006	4.865	0.129	0.160	-0.001	-0.004	-0.027	0.000
6	A	9	ASP	-1	-0.830	-0.900	7.479	-0.819	-0.819	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.014	0.000	10.009	0.112	0.112	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.068	0.022	12.035	0.066	0.066	0.000	0.000	0.000	0.000
9	A	12	GLY	0	-0.073	-0.028	14.013	0.048	0.048	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.017	-0.008	15.940	0.043	0.043	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.057	-0.041	17.460	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.011	-0.001	19.430	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.807	0.888	21.512	0.168	0.168	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.058	0.036	24.273	0.008	0.008	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.021	-0.003	26.479	0.004	0.004	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.758	-0.847	25.478	-0.139	-0.139	0.000	0.000	0.000	0.000
17	A	20	SER	0	0.038	0.003	23.068	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.774	0.889	24.959	0.104	0.104	0.000	0.000	0.000	0.000
19	A	22	ILE	0	0.000	0.010	28.292	0.005	0.005	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.040	-0.016	22.032	0.005	0.005	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.019	0.006	25.380	0.002	0.002	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.022	-0.012	26.294	0.007	0.007	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.022	0.007	26.469	0.003	0.003	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.049	-0.029	21.680	0.004	0.004	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.077	-0.035	25.976	0.005	0.005	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.976	-0.975	29.391	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.012	0.010	28.551	0.005	0.005	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.039	-0.020	26.364	0.005	0.005	0.000	0.000	0.000	0.000
29	A	32	THR	0	0.060	0.031	26.810	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.882	-0.953	22.364	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.907	-0.961	24.051	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	35	GLN	0	-0.015	-0.020	26.569	0.000	0.000	0.000	0.000	0.000	0.000
33	A	36	TRP	0	0.000	-0.001	20.727	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.857	0.889	21.985	0.056	0.056	0.000	0.000	0.000	0.000
35	A	38	HIS	0	-0.009	-0.024	25.327	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.084	0.050	28.106	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.094	-0.048	22.894	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.885	-0.914	23.933	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.053	-0.016	27.781	0.002	0.002	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.828	-0.882	31.527	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	44	ASN	0	-0.078	-0.031	30.081	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.107	0.042	28.958	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.050	-0.027	24.781	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	47	GLN	0	-0.012	0.005	29.259	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.803	0.903	24.262	0.130	0.130	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.927	0.944	30.563	0.078	0.078	0.000	0.000	0.000	0.000
47	A	50	SER	0	0.036	0.019	29.484	0.003	0.003	0.000	0.000	0.000	0.000
48	A	51	PRO	0	0.064	0.027	27.073	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	52	GLY	0	-0.005	0.001	25.206	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.030	-0.019	20.778	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	54	ALA	0	-0.019	-0.005	20.925	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.968	0.968	21.102	0.069	0.069	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.970	0.999	13.413	0.257	0.257	0.000	0.000	0.000	0.000
54	A	57	GLN	0	0.004	0.000	17.142	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.049	0.026	19.357	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	59	SER	0	0.039	0.005	16.567	0.003	0.003	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.077	-0.016	13.518	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	61	MET	0	-0.045	-0.020	16.096	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.887	0.919	18.732	0.123	0.123	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.023	-0.001	13.170	0.027	0.027	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.822	0.922	14.485	0.336	0.336	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.009	0.021	16.462	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.815	-0.862	16.896	-0.142	-0.142	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.072	-0.046	14.126	0.003	0.003	0.000	0.000	0.000	0.000
65	A	68	MET	0	-0.063	-0.020	16.804	0.009	0.009	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.095	0.047	20.458	0.006	0.006	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.047	0.009	23.772	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.856	-0.924	27.180	-0.080	-0.080	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.009	-0.008	22.727	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	73	TRP	0	-0.019	-0.025	22.028	0.002	0.002	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.046	0.025	26.731	0.004	0.004	0.000	0.000	0.000	0.000
72	A	75	MET	0	-0.054	-0.009	28.218	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.060	-0.034	24.632	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.815	0.870	28.079	0.076	0.076	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.773	-0.847	30.600	-0.073	-0.073	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.032	0.036	32.250	0.004	0.004	0.000	0.000	0.000	0.000
77	A	80	SER	0	0.031	0.011	33.262	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	81	THR	0	0.028	-0.006	31.324	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	82	GLN	0	0.011	0.006	29.373	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.015	0.012	29.172	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.056	0.038	28.033	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.016	-0.011	25.039	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	86	GLN	0	0.028	0.020	24.202	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.040	0.029	23.541	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.005	0.000	20.788	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	89	PHE	0	-0.018	-0.019	19.483	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.020	0.004	18.783	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.035	0.024	18.079	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	92	ALA	0	-0.037	-0.023	15.661	-0.047	-0.047	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.044	-0.030	14.087	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.793	0.875	13.440	0.136	0.136	0.000	0.000	0.000	0.000
92	A	95	HIS	0	-0.002	0.009	10.662	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.050	-0.026	9.449	-0.229	-0.229	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.086	0.043	7.711	0.060	0.060	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.033	-0.001	7.684	0.091	0.091	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.012	0.014	9.497	0.125	0.125	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.058	0.012	12.671	0.074	0.074	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.694	-0.786	10.740	-0.624	-0.624	0.000	0.000	0.000	0.000
99	A	102	PHE	0	-0.022	0.003	13.509	0.065	0.065	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.021	0.000	15.211	0.054	0.054	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.794	-0.878	16.499	-0.199	-0.199	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.038	-0.018	13.805	0.033	0.033	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.029	0.000	16.881	0.015	0.015	0.000	0.000	0.000	0.000
104	A	107	VAL	0	-0.010	-0.009	19.448	0.027	0.027	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.785	0.879	20.489	0.211	0.211	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.853	-0.915	22.987	-0.103	-0.103	0.000	0.000	0.000	0.000
107	A	110	GLN	0	0.030	-0.002	23.694	0.016	0.016	0.000	0.000	0.000	0.000
108	A	111	PHE	0	-0.047	-0.046	25.186	0.014	0.014	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.859	0.937	27.828	0.101	0.101	0.000	0.000	0.000	0.000
110	A	113	MET	0	-0.043	-0.002	29.037	0.006	0.006	0.000	0.000	0.000	0.000
111	A	114	PHE	0	0.059	0.014	31.594	0.002	0.002	0.000	0.000	0.000	0.000
112	A	115	ARG	1	0.878	0.939	33.725	0.070	0.070	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.030	0.046	28.537	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.852	-0.923	27.926	-0.123	-0.123	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.064	0.033	20.432	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	119	PRO	0	0.042	0.034	23.526	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.844	0.886	20.874	0.193	0.193	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.969	0.978	20.388	0.125	0.125	0.000	0.000	0.000	0.000
119	A	122	MET	0	-0.032	-0.007	20.319	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	123	TRP	0	0.028	0.005	12.049	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.872	-0.949	15.633	-0.269	-0.269	0.000	0.000	0.000	0.000
122	A	125	GLN	0	0.062	0.033	15.664	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	126	TYR	0	-0.031	-0.022	11.581	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	127	LEU	0	0.011	0.009	10.518	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.918	-0.952	11.016	-0.238	-0.238	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.003	-0.008	12.184	0.013	0.013	0.000	0.000	0.000	0.000
127	A	130	CYS	0	-0.093	-0.048	8.014	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.869	0.907	6.965	0.548	0.548	0.000	0.000	0.000	0.000
129	A	132	ASN	0	-0.059	-0.021	8.708	0.086	0.086	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.885	0.942	9.163	0.562	0.562	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.829	-0.915	2.859	-5.530	-2.138	0.601	-2.027	-1.966	-0.019
132	A	135	PRO	0	0.026	0.003	5.315	-0.254	-0.254	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.012	0.008	2.384	-1.040	0.248	1.434	-0.803	-1.919	-0.003
134	A	137	MET	0	-0.055	-0.003	2.538	-3.686	-1.704	2.724	-1.729	-2.976	-0.016
135	A	138	PRO	0	0.011	0.013	3.003	0.261	0.588	0.099	0.257	-0.683	0.001
136	A	139	VAL	0	0.028	0.013	4.949	0.079	0.095	-0.001	-0.003	-0.012	0.000
137	A	140	TRP	0	-0.015	-0.003	8.776	-0.098	-0.098	0.000	0.000	0.000	0.000
138	A	141	GLN	0	0.081	0.045	11.667	0.047	0.047	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.813	-0.895	14.938	-0.216	-0.216	0.000	0.000	0.000	0.000
140	A	143	SER	0	-0.033	-0.032	17.769	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	144	THR	0	-0.027	-0.025	12.326	0.011	0.011	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.022	0.012	13.817	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.007	-0.007	14.771	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	147	LYS	1	0.959	0.979	17.138	0.194	0.194	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.026	-0.001	10.499	0.000	0.000	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.030	0.027	14.835	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.816	-0.896	16.958	-0.192	-0.192	0.000	0.000	0.000	0.000
148	A	151	CYS	0	-0.173	-0.069	15.920	0.028	0.028	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.045	0.026	14.180	0.011	0.011	0.000	0.000	0.000	0.000
150	A	153	TYR	0	0.001	-0.031	17.293	0.013	0.013	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.875	0.938	19.902	0.237	0.237	0.000	0.000	0.000	0.000
152	A	155	ILE	0	0.010	0.005	16.965	0.016	0.016	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.006	-0.008	19.513	0.015	0.015	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.028	-0.004	22.428	0.016	0.016	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.766	-0.865	22.817	-0.193	-0.193	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.020	-0.004	22.851	0.011	0.011	0.000	0.000	0.000	0.000
157	A	160	GLY	0	-0.004	-0.003	25.653	0.008	0.008	0.000	0.000	0.000	0.000
158	A	161	TYR	0	-0.024	-0.025	23.167	0.011	0.011	0.000	0.000	0.000	0.000
159	A	162	ILE	0	0.006	0.009	23.206	0.004	0.004	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.011	-0.003	27.139	0.002	0.002	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.733	-0.845	28.753	-0.112	-0.112	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.069	-0.032	29.441	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.789	0.859	29.538	0.126	0.126	0.000	0.000	0.000	0.000
164	A	167	THR	0	0.012	0.000	30.251	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	168	TYR	0	-0.020	0.003	24.061	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.867	0.923	27.414	0.102	0.102	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.012	0.020	24.183	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.864	0.916	28.321	0.120	0.120	0.000	0.000	0.000	0.000
169	A	172	SER	0	0.067	0.036	28.599	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	173	VAL	0	-0.037	-0.005	26.635	0.010	0.010	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.892	0.950	28.501	0.086	0.086	0.000	0.000	0.000	0.000
172	A	175	ILE	0	0.043	0.028	25.168	0.002	0.002	0.000	0.000	0.000	0.000
173	A	176	SER	0	0.017	-0.003	28.594	0.012	0.012	0.000	0.000	0.000	0.000
174	A	177	GLY	0	-0.025	-0.027	30.158	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.819	-0.922	31.118	-0.089	-0.089	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.026	0.018	25.060	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	180	MET	0	-0.013	-0.015	25.074	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	181	SER	0	-0.070	-0.033	27.838	0.004	0.004	0.000	0.000	0.000	0.000
179	A	182	TYR	0	0.076	0.029	22.583	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	183	LEU	0	0.010	-0.012	21.187	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.880	0.938	23.583	0.091	0.091	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.869	-0.907	25.936	-0.071	-0.071	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.027	-0.004	22.211	0.007	0.007	0.000	0.000	0.000	0.000
184	A	187	ASN	0	-0.032	-0.007	21.754	0.001	0.001	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.757	-0.851	18.349	-0.203	-0.203	0.000	0.000	0.000	0.000
186	A	189	GLN	0	-0.027	-0.036	18.902	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	190	TYR	0	-0.018	-0.033	12.450	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	191	VAL	0	0.054	0.026	16.609	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	192	ILE	0	-0.029	-0.015	18.447	0.007	0.007	0.000	0.000	0.000	0.000
190	A	193	ARG	1	0.845	0.907	18.456	0.203	0.203	0.000	0.000	0.000	0.000
191	A	194	CYS	0	-0.048	-0.012	16.335	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	ILE	0	0.002	0.012	18.972	0.001	0.001	0.000	0.000	0.000	0.000
193	A	196	GLN	0	-0.018	-0.014	21.454	0.021	0.021	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.005	-0.001	20.755	0.006	0.006	0.000	0.000	0.000	0.000
195	A	198	SER	0	0.003	0.010	24.164	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)