FMO DATABASE

FMODB ID: 9G7Y2

Calculation Name: 1V6T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V6T

Chain ID: A

ChEMBL ID:

UniProt ID: O58714

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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3433733.155706
FMO2-HF: Nuclear repulsion	3333858.93148
FMO2-HF: Total energy	-99874.224226
FMO2-MP2: Total energy	-100163.361105

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.
-32.287	-23.78	12.313	-7.076	-13.746	0.002

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 : 0.034 / q_NPA : 0.023

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	VAL	0	0.012	0.021	3.887	-1.568	0.452	-0.020	-1.051	-0.950	0.001
4	A	4	ASP	-1	-0.660	-0.750	6.572	-0.081	-0.081	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.014	-0.004	10.279	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.046	0.008	12.549	0.028	0.028	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.027	-0.036	15.935	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.824	-0.880	19.248	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.001	-0.014	21.853	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.042	0.012	25.076	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.819	-0.926	26.481	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.007	0.006	29.525	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.009	-0.001	32.686	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.062	0.029	36.120	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.865	0.936	38.670	0.038	0.038	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.037	-0.020	37.042	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.923	0.968	31.407	0.090	0.090	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.034	-0.024	29.793	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.053	0.038	27.737	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.042	-0.032	26.337	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.754	-0.880	24.905	-0.084	-0.084	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.895	-0.947	24.128	-0.112	-0.112	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.894	-0.924	24.460	-0.186	-0.186	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.002	-0.008	19.393	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.025	-0.006	19.478	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.825	0.911	20.006	0.158	0.158	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.035	-0.016	16.234	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.035	-0.003	14.831	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.003	-0.018	12.148	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.019	-0.036	14.958	0.073	0.073	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.003	-0.007	17.212	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.039	-0.036	18.919	0.035	0.035	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.009	-0.002	22.482	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.013	0.003	26.107	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.067	-0.041	28.871	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.019	0.010	31.565	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.065	-0.025	33.978	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.034	-0.034	29.209	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.016	-0.014	31.277	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.067	0.049	32.486	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.803	-0.917	33.212	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.056	0.003	34.882	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.028	-0.001	35.771	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.025	-0.003	31.571	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.006	0.024	30.808	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.852	0.918	30.640	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.856	0.925	29.784	0.060	0.060	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.009	-0.024	26.014	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.006	0.003	26.640	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.819	0.913	27.276	0.017	0.017	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.051	0.026	26.281	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.013	0.008	23.045	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.848	0.909	23.146	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.988	-1.010	24.942	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.105	-0.067	21.482	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.904	-0.939	18.887	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.028	0.011	18.271	0.007	0.007	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.043	-0.035	17.265	0.043	0.043	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.007	-0.004	19.839	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.064	0.030	22.093	0.023	0.023	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.029	-0.016	22.977	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.010	-0.002	23.737	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.044	0.024	25.932	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.018	-0.011	28.474	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.016	0.006	31.038	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.004	0.017	34.470	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.775	-0.868	36.411	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.026	0.019	36.334	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.057	-0.016	37.319	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.006	-0.007	37.037	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.012	0.000	29.097	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.040	0.027	31.892	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.895	0.941	26.884	0.035	0.035	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.814	0.884	32.216	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.044	-0.062	33.549	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.004	-0.001	35.335	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.811	0.899	36.517	-0.046	-0.046	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.020	-0.005	35.642	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.043	-0.054	38.581	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.038	0.001	36.105	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.782	-0.897	36.236	0.071	0.071	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.805	-0.840	38.374	0.037	0.037	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.007	-0.001	33.506	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.741	0.837	33.299	-0.083	-0.083	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.019	-0.034	33.979	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.074	-0.066	35.197	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.003	0.017	28.845	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.028	0.030	31.854	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.029	-0.018	33.382	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.031	-0.027	31.301	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.042	0.020	27.949	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.025	0.017	30.264	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.037	-0.023	33.202	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.005	-0.007	26.555	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.065	0.040	28.959	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.008	0.002	30.756	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.026	-0.029	31.441	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.046	0.029	27.753	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.957	0.988	29.591	-0.066	-0.066	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.074	-0.038	31.901	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.785	-0.863	30.330	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.017	0.004	30.375	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.016	-0.007	24.421	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.956	-0.984	24.113	0.139	0.139	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.068	-0.030	24.165	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.057	0.023	16.341	0.045	0.045	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.010	-0.010	18.823	0.040	0.040	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.009	-0.004	20.979	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.830	0.911	18.789	0.026	0.026	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.030	0.021	22.425	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.800	0.895	24.429	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.030	-0.022	26.372	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.020	-0.020	27.477	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.026	0.031	29.016	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.030	-0.040	18.982	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.087	-0.066	25.534	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.020	0.001	27.183	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.023	0.021	25.468	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.012	-0.008	23.392	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.870	0.941	26.154	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.778	-0.832	29.746	0.045	0.045	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.759	-0.865	29.111	0.116	0.116	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.852	-0.923	30.844	0.067	0.067	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.002	-0.003	31.205	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.000	-0.009	27.010	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.857	0.907	28.339	-0.114	-0.114	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.020	0.003	30.120	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.009	-0.021	27.011	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.001	-0.002	24.748	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.825	-0.910	27.547	0.106	0.106	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.008	-0.007	30.866	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.080	-0.038	24.479	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.030	0.016	26.149	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.817	-0.866	28.966	0.086	0.086	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.074	-0.038	28.876	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.862	-0.953	25.630	0.153	0.153	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.806	0.900	25.928	-0.126	-0.126	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.846	-0.901	22.029	0.265	0.265	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.054	-0.015	21.220	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.009	0.005	15.747	0.015	0.015	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.015	-0.008	19.535	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.004	-0.005	16.601	0.020	0.020	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.014	-0.017	17.984	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.025	0.011	17.510	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.007	-0.019	13.258	0.022	0.022	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.030	-0.025	14.654	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.022	-0.013	17.790	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.817	0.881	21.014	-0.131	-0.131	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.017	-0.011	22.503	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.018	0.004	18.263	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.851	-0.924	20.383	0.217	0.217	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.061	-0.031	22.093	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.005	-0.003	21.196	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.942	-0.970	18.290	0.326	0.326	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.843	-0.897	21.910	0.138	0.138	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.070	-0.029	25.425	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.013	0.003	23.834	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.046	-0.009	22.299	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.841	0.915	17.842	-0.274	-0.274	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.023	-0.013	16.913	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.010	0.001	13.602	0.047	0.047	0.000	0.000	0.000	0.000
162	A	162	HIS	0	0.019	-0.003	12.612	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.719	-0.832	12.575	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.010	-0.008	10.904	0.014	0.014	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.001	-0.020	14.147	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.106	0.049	12.874	0.011	0.011	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.841	-0.910	14.962	-0.146	-0.146	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.844	0.923	18.225	0.054	0.054	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.031	0.022	18.994	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.065	0.024	15.891	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.049	-0.037	21.235	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.038	-0.003	21.964	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.845	-0.883	22.087	0.082	0.082	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.059	0.038	19.494	0.015	0.015	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.086	-0.056	19.712	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.003	0.004	18.827	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.006	0.011	22.509	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.001	0.004	25.486	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.883	0.920	28.113	0.021	0.021	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.049	0.034	26.670	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.910	0.933	27.778	0.059	0.059	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.052	0.013	28.626	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.020	0.026	28.442	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.009	-0.007	24.826	0.010	0.010	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.052	-0.026	22.862	0.010	0.010	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.003	0.027	19.065	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.905	-0.954	21.909	-0.162	-0.162	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.843	-0.916	19.737	-0.264	-0.264	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.880	0.922	17.463	0.374	0.374	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.835	-0.884	15.920	-0.504	-0.504	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.784	-0.888	14.962	-0.191	-0.191	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.060	-0.039	15.086	0.009	0.009	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.017	0.010	11.722	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.926	-0.961	10.576	-0.404	-0.404	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.768	0.867	10.883	0.180	0.180	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.014	-0.008	8.608	0.110	0.110	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.016	-0.001	5.301	0.142	0.142	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.016	-0.009	6.647	0.461	0.461	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.083	-0.034	8.462	0.185	0.185	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.037	-0.023	2.807	-1.036	-0.467	1.200	-0.449	-1.320	0.000
201	A	201	LYS	1	0.771	0.868	2.747	1.277	2.624	2.731	-1.178	-2.899	-0.003
202	A	202	ASP	-1	-0.926	-0.964	4.231	0.238	0.070	0.010	0.284	-0.126	0.000
203	A	203	GLY	0	-0.007	0.014	7.277	-0.178	-0.178	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.028	-0.001	8.636	-0.117	-0.117	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.035	0.004	11.452	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.959	0.977	14.269	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.015	0.016	17.855	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.058	-0.047	21.098	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.085	-0.063	24.025	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.012	0.000	21.797	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.883	-0.926	20.994	0.063	0.063	0.000	0.000	0.000	0.000
212	A	212	TRP	0	-0.077	-0.042	11.503	-0.061	-0.061	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.009	0.000	16.546	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.838	-0.900	13.666	0.297	0.297	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.064	-0.045	12.130	-0.046	-0.046	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.926	0.980	10.678	-0.282	-0.282	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.026	0.026	7.165	-0.082	-0.082	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.789	-0.856	7.648	0.469	0.469	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.030	-0.049	9.585	-0.082	-0.082	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.013	0.010	8.239	0.037	0.037	0.000	0.000	0.000	0.000
221	A	221	CYS	0	-0.056	0.015	12.268	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.017	0.017	13.959	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	223	HIS	1	0.837	0.910	16.834	0.165	0.165	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.099	0.049	20.439	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.902	-0.965	23.144	-0.108	-0.108	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.039	-0.028	25.923	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.067	0.013	25.595	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.890	0.957	22.592	0.191	0.191	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.010	0.003	22.283	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.018	0.007	20.702	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.897	-0.936	20.003	-0.320	-0.320	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.007	-0.003	17.605	-0.048	-0.048	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.008	-0.010	15.874	-0.057	-0.057	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.016	0.014	15.248	-0.088	-0.088	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.101	-0.079	14.828	-0.114	-0.114	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.020	0.009	11.374	-0.109	-0.109	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.777	0.872	10.511	0.446	0.446	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.808	0.903	10.180	0.474	0.474	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.131	0.057	8.119	-0.202	-0.202	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.022	-0.007	5.879	-0.450	-0.450	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.819	-0.894	5.248	-2.211	-2.211	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.975	-0.991	7.078	-1.448	-1.448	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.828	-0.896	3.021	-3.821	-3.379	0.039	-0.075	-0.406	0.000
244	A	244	GLY	0	-0.034	-0.010	2.616	-6.003	-4.780	1.759	-1.309	-1.674	-0.017
245	A	245	VAL	0	-0.084	-0.047	2.335	-4.080	-2.326	3.116	-1.323	-3.548	-0.005
246	A	246	LYS	1	0.869	0.916	2.359	-14.785	-13.465	3.478	-1.975	-2.823	0.026
247	A	247	ILE	0	0.009	0.007	5.684	0.275	0.275	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.024	-0.008	7.608	0.183	0.183	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.012	0.010	10.328	-0.037	-0.037	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.005	-0.010	12.032	0.104	0.104	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.864	0.922	13.063	-0.122	-0.122	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.881	-0.930	11.436	0.349	0.349	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.097	-0.050	8.476	0.237	0.237	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.033	0.008	10.505	0.022	0.022	0.000	0.000	0.000	0.000

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