FMO DATABASE

FMODB ID: QV5YY

Calculation Name: 4BVY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BVY

Chain ID: A

ChEMBL ID:

UniProt ID: O43324

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	OptH
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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2434327.514694
FMO2-HF: Nuclear repulsion	2352990.077595
FMO2-HF: Total energy	-81337.437099
FMO2-MP2: Total energy	-81576.185714

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.
-34.504	-27.282	31.281	-13.593	-24.913	-0.08

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 : 0.017 / q_NPA : 0.004

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	LEU	0	-0.025	-0.014	3.761	0.250	2.447	-0.029	-1.031	-1.137	0.004
4	A	4	PHE	0	-0.012	-0.007	5.801	-0.395	-0.395	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.027	-0.008	9.316	0.290	0.290	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.025	-0.081	11.915	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.819	-0.908	15.736	-0.107	-0.107	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.010	0.004	18.641	0.013	0.013	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.024	-0.013	16.471	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.069	0.033	16.857	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.018	15.384	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.040	-0.021	12.332	0.092	0.092	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.022	0.013	12.578	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.041	0.032	13.377	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.052	-0.048	8.245	0.074	0.074	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.009	0.002	8.747	0.037	0.037	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.020	0.031	10.484	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.009	-0.001	8.937	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.031	0.007	5.798	0.153	0.153	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.044	-0.022	5.981	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.926	0.966	7.787	-0.783	-0.783	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.039	0.027	3.640	-0.052	0.161	0.007	-0.041	-0.180	0.000
23	A	23	ARG	1	0.926	0.961	5.556	0.062	0.062	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.009	0.007	8.502	0.081	0.081	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.858	0.942	7.142	-1.634	-1.634	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.013	0.000	2.896	-0.389	0.305	0.211	-0.186	-0.719	0.000
27	A	27	GLU	-1	-0.954	-0.964	3.900	-3.549	-2.937	0.000	-0.100	-0.513	0.000
28	A	28	VAL	0	-0.013	-0.011	2.194	-0.286	0.065	6.171	-2.178	-4.344	-0.016
29	A	29	LEU	0	-0.007	0.001	3.366	0.518	1.332	0.040	-0.022	-0.832	0.000
30	A	30	ILE	0	-0.004	-0.005	5.496	0.121	0.121	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.021	-0.009	8.184	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.009	-0.005	10.472	0.143	0.143	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.014	0.003	12.946	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.060	0.059	15.489	0.063	0.063	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.021	-0.020	17.729	0.020	0.020	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.008	-0.032	19.800	0.051	0.051	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.820	-0.883	16.591	-0.247	-0.247	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.055	-0.031	16.619	0.061	0.061	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.028	0.011	11.122	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.047	-0.011	11.259	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.025	0.015	12.043	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.008	-0.001	12.699	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.054	-0.022	14.845	0.034	0.034	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.007	0.003	17.933	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.928	0.963	20.336	-0.150	-0.150	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.052	0.037	17.679	0.034	0.034	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.933	0.957	14.596	-0.371	-0.371	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.015	0.022	12.541	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.012	-0.009	9.606	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.060	-0.025	8.175	0.126	0.126	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.010	0.011	2.025	-1.953	-1.769	3.308	-0.724	-2.768	0.001
52	A	52	GLN	0	-0.012	-0.009	4.391	-0.203	0.066	-0.001	-0.042	-0.226	0.000
53	A	53	LEU	0	0.016	-0.015	2.694	-3.001	-0.015	1.695	-1.778	-2.904	-0.014
54	A	54	ASP	-1	-0.783	-0.882	1.870	-22.174	-20.891	9.977	-5.405	-5.855	-0.064
55	A	55	SER	0	-0.070	-0.026	3.840	0.203	0.390	0.007	-0.056	-0.138	0.000
56	A	56	GLY	0	0.011	-0.001	6.108	0.037	0.037	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.047	-0.014	7.670	-0.124	-0.124	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.034	-0.007	7.175	0.183	0.183	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.020	0.012	6.705	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.051	0.002	9.089	-0.140	-0.140	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.008	0.010	11.894	-0.154	-0.154	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.092	0.028	11.320	0.234	0.234	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.108	0.046	11.359	0.161	0.161	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.026	-0.007	11.619	0.087	0.087	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.018	-0.006	5.923	0.433	0.433	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.023	-0.003	7.141	0.355	0.355	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.887	0.941	9.157	-1.053	-1.053	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.012	0.003	2.516	-3.328	-5.623	6.936	-1.537	-3.104	0.007
69	A	69	PHE	0	0.005	-0.004	1.987	0.248	-0.519	2.882	-0.356	-1.759	0.002
70	A	70	PHE	0	0.035	0.012	6.001	-0.236	-0.236	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.000	0.017	9.225	-0.132	-0.132	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.069	-0.024	3.798	-0.783	-0.289	0.077	-0.137	-0.434	0.000
73	A	73	SER	0	-0.092	-0.058	8.016	-0.414	-0.414	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.001	-0.003	10.316	-0.214	-0.214	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.031	-0.014	12.470	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.873	-0.940	14.152	0.932	0.932	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.034	-0.035	15.089	0.083	0.083	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.781	-0.858	17.704	0.529	0.529	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.885	-0.960	20.905	0.474	0.474	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.033	-0.001	23.531	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.005	-0.024	17.017	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.008	-0.017	18.804	0.100	0.100	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.005	0.014	20.516	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.023	0.005	21.270	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.035	-0.032	15.178	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.951	-0.956	19.669	0.445	0.445	0.000	0.000	0.000	0.000
87	A	87	TRP	0	0.046	0.029	22.297	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.870	-0.938	19.485	0.478	0.478	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.003	-0.007	20.089	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.103	-0.070	21.802	-0.039	-0.039	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.935	-0.963	25.400	0.221	0.221	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.075	-0.031	23.073	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.000	-0.009	19.854	-0.060	-0.060	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.015	0.014	24.197	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.043	0.022	27.346	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.008	-0.016	23.403	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.034	-0.021	24.963	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.027	-0.012	26.965	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.024	0.018	29.823	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.022	0.000	24.797	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.073	-0.089	29.025	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.012	-0.012	30.950	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.002	0.015	29.986	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.041	-0.025	28.142	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.109	-0.051	30.360	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.041	-0.029	32.754	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.027	-0.001	35.150	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.934	0.981	36.596	-0.085	-0.085	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.978	0.968	36.558	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.067	0.044	37.923	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.818	-0.937	37.585	0.109	0.109	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.951	-0.958	38.851	0.084	0.084	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.101	-0.045	32.723	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.022	-0.001	33.630	0.011	0.011	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.006	0.005	35.146	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.028	-0.016	32.721	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.020	0.009	29.593	0.013	0.013	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.916	0.990	31.991	-0.110	-0.110	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.937	0.981	34.137	-0.182	-0.182	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.053	0.022	28.754	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.043	0.011	28.708	0.012	0.012	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.000	-0.020	30.814	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.079	-0.026	28.353	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.041	0.031	25.890	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.781	-0.894	29.008	0.175	0.175	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.076	-0.062	31.620	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.016	-0.019	28.840	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.016	-0.016	26.036	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.025	-0.005	29.902	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.855	0.936	33.347	-0.187	-0.187	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.020	0.004	26.615	0.011	0.011	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.019	0.001	31.795	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	CYS	0	-0.058	-0.012	26.944	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.013	0.002	26.209	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.033	-0.021	22.210	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.003	-0.027	21.717	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.033	-0.010	21.402	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.003	0.003	22.453	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.889	-0.958	23.372	0.272	0.272	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.093	-0.026	19.985	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.843	-0.905	16.849	0.408	0.408	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.000	-0.029	16.126	0.077	0.077	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.033	-0.008	11.950	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.049	0.006	14.885	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.705	-0.834	18.187	0.392	0.392	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.020	0.015	12.689	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.005	-0.012	14.357	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.010	0.006	16.334	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	149	TRP	0	-0.029	-0.019	16.191	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.040	-0.037	16.941	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.026	-0.009	17.936	-0.039	-0.039	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.010	-0.004	20.344	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.028	0.004	20.774	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.046	-0.037	21.077	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.001	0.003	23.904	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.012	-0.009	26.303	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.051	-0.011	25.126	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.907	-0.942	27.154	0.067	0.067	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.021	-0.008	30.739	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.020	0.004	33.118	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.072	-0.050	31.421	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.019	-0.005	29.127	0.015	0.015	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.014	-0.011	32.578	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.880	-0.942	35.305	0.098	0.098	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.911	-0.960	36.988	0.116	0.116	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.110	-0.034	33.397	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.051	0.007	33.308	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.023	0.019	31.443	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.035	-0.025	27.639	0.012	0.012	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.035	0.021	28.552	0.013	0.013	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.022	0.009	29.449	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.028	-0.005	21.538	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.007	-0.010	23.324	0.012	0.012	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.024	-0.016	24.608	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.014	-0.014	23.783	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.007	-0.008	18.883	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.009	0.004	20.612	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.090	-0.039	21.999	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.002	0.010	18.657	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.876	-0.945	17.270	0.029	0.029	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.004	-0.011	13.127	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	182	CYS	0	0.006	0.012	15.089	0.011	0.011	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.025	0.016	17.230	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.920	0.956	12.607	0.054	0.054	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.001	0.007	14.121	-0.044	-0.044	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.056	0.014	15.544	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.014	-0.004	19.080	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.045	-0.006	14.019	-0.046	-0.046	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.026	-0.018	15.361	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.018	-0.014	17.807	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.809	0.923	18.708	0.105	0.105	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.041	-0.018	22.400	0.014	0.014	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.114	-0.042	25.346	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.040	0.042	26.107	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.118	0.034	25.830	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.020	-0.010	26.889	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.047	-0.015	23.432	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.039	0.014	21.571	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.944	0.992	24.350	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.035	-0.036	24.871	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.087	0.049	20.090	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.052	0.013	23.854	0.013	0.013	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.026	-0.016	26.347	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.858	0.938	23.747	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.080	-0.013	23.123	0.025	0.025	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.008	0.001	26.611	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	207	GLN	0	0.036	0.072	29.711	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.024	0.020	31.792	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.059	0.021	33.035	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.083	-0.039	36.119	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.025	0.032	38.802	0.006	0.006	0.000	0.000	0.000	0.000

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