FMO DATABASE

FMODB ID: 76VKK

Calculation Name: 2GS5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GS5

Chain ID: A

ChEMBL ID:

UniProt ID: Q6NEA9

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2009165.420348
FMO2-HF: Nuclear repulsion	1935264.952837
FMO2-HF: Total energy	-73900.467511
FMO2-MP2: Total energy	-74113.281115

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-11.672	-7.11	16.183	-5.809	-14.936	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.022

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	3	ALA	0	0.057	0.040	3.049	-1.415	1.474	0.009	-1.356	-1.541	-0.001
4	A	4	ASP	-1	-0.776	-0.879	4.968	1.344	1.514	-0.001	-0.007	-0.161	0.000
5	A	5	ARG	1	0.937	0.957	5.807	0.232	0.232	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.057	-0.013	2.959	-0.295	-0.508	3.254	-0.606	-2.436	0.001
7	A	7	PHE	0	0.027	0.010	6.919	0.050	0.050	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.056	-0.028	10.406	-0.169	-0.169	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.034	-0.014	12.155	-0.140	-0.140	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.052	-0.021	7.903	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.913	-0.953	11.797	0.591	0.591	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.813	0.898	10.292	0.029	0.029	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.070	-0.036	12.313	-0.134	-0.134	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.859	-0.941	14.461	0.168	0.168	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.039	-0.019	15.792	0.032	0.032	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.017	0.008	17.881	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.041	0.011	20.302	0.018	0.018	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.042	-0.023	21.716	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.041	-0.003	15.754	0.050	0.050	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.046	-0.029	14.120	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.030	0.026	12.242	0.129	0.129	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.027	-0.020	7.964	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.061	0.038	8.131	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.040	0.016	3.386	0.351	0.550	0.004	-0.053	-0.150	0.000
25	A	25	PRO	0	-0.051	-0.036	1.978	-1.201	-1.282	3.704	-1.478	-2.145	0.004
26	A	26	SER	0	-0.028	-0.012	3.891	-0.370	-0.223	-0.001	-0.025	-0.122	0.000
27	A	27	MET	0	-0.009	0.021	5.746	0.242	0.242	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.927	-0.974	8.116	-0.778	-0.778	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.028	-0.009	11.484	0.093	0.093	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.905	-0.965	14.013	-0.281	-0.281	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.932	-0.956	16.412	-0.219	-0.219	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.033	-0.032	12.621	0.061	0.061	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.026	0.041	10.742	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.804	0.906	7.486	0.594	0.594	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.003	-0.006	10.452	0.155	0.155	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.012	-0.024	11.385	0.076	0.076	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.011	0.017	13.770	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.016	0.007	15.902	0.038	0.038	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.013	0.018	16.776	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.068	-0.061	20.023	0.028	0.028	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.810	-0.887	23.344	0.050	0.050	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.032	-0.009	20.451	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.049	-0.036	23.900	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.987	-1.000	25.788	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.009	0.011	27.632	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.001	-0.005	24.035	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.023	-0.013	19.187	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.008	0.004	21.619	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.023	-0.008	19.547	0.035	0.035	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.040	-0.011	20.253	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.022	0.002	16.139	0.081	0.081	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.024	-0.024	17.536	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.036	-0.018	15.446	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.017	0.017	17.370	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.830	0.905	19.713	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.026	0.003	23.426	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.852	-0.922	26.143	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.011	-0.002	29.486	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.002	-0.002	31.200	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.026	0.004	31.703	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.017	-0.017	34.021	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.034	-0.018	36.077	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.041	-0.015	33.674	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.019	0.019	33.291	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.006	0.003	37.325	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.847	-0.934	39.350	0.028	0.028	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.070	0.020	35.358	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.052	-0.019	35.696	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.017	-0.020	36.058	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.041	-0.020	34.966	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.062	0.001	30.348	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.001	-0.005	28.935	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.926	0.973	29.387	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.002	-0.001	26.743	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.015	-0.002	29.129	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.021	-0.016	28.767	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.016	0.020	28.212	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.012	0.011	21.629	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.001	-0.001	21.150	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.012	0.010	20.556	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.048	0.021	19.796	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.033	0.030	19.309	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.027	0.007	22.294	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.013	-0.010	24.750	0.010	0.010	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.042	0.011	23.338	0.014	0.014	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.059	-0.022	27.744	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.044	-0.014	29.845	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.001	-0.006	29.030	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.049	0.035	26.035	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.038	0.015	28.150	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.005	-0.001	24.619	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.017	0.002	27.682	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.048	-0.008	26.668	0.015	0.015	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.057	0.026	29.324	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.011	0.010	32.242	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.011	-0.022	33.541	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.023	-0.011	36.352	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.034	-0.001	35.584	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.845	-0.914	35.042	0.130	0.130	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.035	-0.001	32.960	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.041	-0.009	34.974	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.814	0.901	36.653	-0.104	-0.104	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.016	0.007	37.507	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.884	-0.927	37.532	0.063	0.063	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.045	-0.034	37.332	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.034	-0.019	33.492	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.054	0.031	29.834	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.899	0.933	26.631	-0.169	-0.169	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.009	0.018	24.178	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.037	0.012	23.049	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.031	-0.020	22.695	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.874	0.935	26.466	-0.192	-0.192	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.012	0.018	22.067	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.005	-0.001	26.573	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	MET	0	0.039	0.025	27.041	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.046	-0.029	29.352	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.020	0.001	32.599	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.012	-0.016	31.846	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.008	0.005	35.969	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.043	-0.010	38.650	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.839	-0.918	40.406	0.041	0.041	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.013	-0.008	39.496	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.955	-0.991	40.360	0.054	0.054	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.903	-0.926	40.899	0.064	0.064	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.011	-0.008	35.699	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.904	0.951	36.396	-0.084	-0.084	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.068	-0.022	38.387	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.005	0.006	37.454	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.014	0.009	32.782	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.049	-0.029	30.926	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.050	-0.025	30.376	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	MET	0	0.019	0.009	29.512	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.814	0.915	23.661	-0.133	-0.133	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.037	0.016	27.703	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.008	-0.007	22.141	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.018	0.020	25.823	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.034	0.014	24.823	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.065	-0.045	22.283	0.022	0.022	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.007	0.004	18.181	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.828	-0.938	20.240	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.092	-0.050	14.432	0.019	0.019	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.044	0.013	20.256	0.028	0.028	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.060	0.019	21.368	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.018	-0.001	20.659	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.084	-0.048	16.059	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.041	0.014	14.048	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.005	0.001	14.381	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.011	-0.008	14.432	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.747	-0.849	11.557	-0.525	-0.525	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.031	-0.009	9.989	-0.214	-0.214	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.943	-0.968	10.411	-0.155	-0.155	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.134	-0.076	9.744	-0.046	-0.046	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.012	-0.003	6.220	-0.429	-0.429	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.852	-0.925	5.239	-2.309	-2.309	0.000	0.000	0.000	0.000
155	A	155	TRP	0	-0.025	-0.045	7.271	0.157	0.157	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.043	-0.012	6.290	0.197	0.197	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.042	0.026	8.444	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.003	0.009	11.367	0.194	0.194	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.014	0.008	13.251	-0.130	-0.130	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.031	0.031	16.507	0.057	0.057	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.033	-0.032	18.344	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.014	-0.011	20.866	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.000	0.011	19.968	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.744	-0.832	17.923	0.454	0.454	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.014	0.014	20.342	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.073	-0.062	23.381	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.025	0.028	21.841	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.025	0.004	23.946	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.020	-0.001	23.832	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.037	-0.003	23.642	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.022	-0.010	19.241	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.764	-0.849	14.315	0.288	0.288	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.029	0.001	15.957	0.083	0.083	0.000	0.000	0.000	0.000
174	A	174	TRP	0	0.031	0.011	6.022	0.143	0.143	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.022	-0.011	11.457	0.223	0.223	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.839	-0.926	12.321	0.651	0.651	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.022	-0.011	11.718	0.083	0.083	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.007	0.006	4.691	0.157	0.238	-0.001	-0.002	-0.078	0.000
179	A	179	ARG	1	0.754	0.842	9.598	-0.340	-0.340	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.722	0.841	12.135	-0.704	-0.704	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.047	-0.015	8.332	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.030	0.005	8.569	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.020	0.006	7.305	0.853	0.853	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.007	-0.016	2.575	-1.055	-1.044	2.374	-0.546	-1.838	0.004
185	A	185	LEU	0	0.045	0.018	2.928	-0.767	-0.663	2.365	-0.457	-2.013	-0.001
186	A	186	PRO	0	0.051	0.022	5.417	-0.912	-0.860	-0.001	-0.008	-0.043	0.000
187	A	187	LEU	0	-0.073	-0.024	6.110	-0.576	-0.576	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.020	-0.014	2.598	-4.943	-3.740	4.477	-1.271	-4.409	-0.013
189	A	189	SER	0	-0.060	-0.015	6.170	-0.310	-0.310	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.025	-0.041	9.298	-0.191	-0.191	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.029	0.002	12.413	0.096	0.096	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.013	0.008	16.195	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.028	0.006	17.695	-0.007	-0.007	0.000	0.000	0.000	0.000

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