FMO DATABASE

FMODB ID: GQK41

Calculation Name: 1V6T-A-Xray310

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	255
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3429412.238664
FMO2-HF: Nuclear repulsion	3329520.39651
FMO2-HF: Total energy	-99891.842154
FMO2-MP2: Total energy	-100181.075526

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.
-15.608	-10.824	13.123	-5.341	-12.563	-0.02

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 : -0.007 / q_NPA : 0.009

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	-0.004	0.010	3.794	-0.865	0.976	-0.020	-0.862	-0.959	0.003
4	A	4	ASP	-1	-0.659	-0.762	6.338	-0.036	-0.036	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.007	0.000	10.020	0.032	0.032	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.045	0.008	12.250	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.012	-0.022	15.667	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.848	-0.907	18.915	0.073	0.073	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.025	-0.019	21.449	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.021	-0.006	24.719	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.878	-0.962	26.462	0.039	0.039	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.020	0.002	29.437	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.005	-0.006	32.516	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.035	0.025	35.843	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.899	0.951	38.542	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.048	-0.028	36.508	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.945	0.978	30.644	0.046	0.046	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.016	-0.026	29.203	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.046	0.039	27.299	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.094	-0.058	25.784	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.776	-0.900	24.730	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.953	-0.974	24.118	-0.080	-0.080	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.960	-0.983	24.451	-0.137	-0.137	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.009	-0.005	19.250	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.053	-0.008	19.409	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.937	0.976	19.909	0.131	0.131	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.030	-0.015	15.784	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.045	-0.012	14.514	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.024	0.010	11.826	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.033	-0.049	14.767	0.040	0.040	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.021	0.015	17.009	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.071	-0.052	18.791	0.026	0.026	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.001	0.003	22.150	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.016	0.011	25.768	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.080	-0.045	28.617	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.017	0.013	31.403	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.065	-0.018	33.509	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.035	-0.014	28.341	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.015	-0.021	30.797	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.071	0.055	32.186	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.809	-0.921	32.958	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.070	0.012	34.564	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.017	0.002	35.367	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.041	-0.010	31.023	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.002	0.034	30.644	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.860	0.921	30.538	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.932	0.967	30.599	0.028	0.028	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.014	-0.014	25.915	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.012	0.010	26.611	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.849	0.927	27.227	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.024	0.008	26.166	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.027	0.009	22.907	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.890	0.957	23.200	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-1.004	-1.007	24.997	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.112	-0.057	21.349	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.950	-0.955	18.642	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.027	0.000	18.397	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.026	-0.022	17.273	0.036	0.036	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.025	0.005	19.753	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.062	0.033	21.771	0.018	0.018	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.029	-0.026	22.652	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.001	0.004	23.300	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.026	0.012	25.640	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.043	-0.003	28.153	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.017	0.003	30.665	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.005	0.012	34.012	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.758	-0.879	36.056	0.038	0.038	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.032	0.019	35.836	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.046	-0.012	36.768	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.006	-0.006	36.527	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.015	0.001	28.469	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.043	0.016	31.393	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.866	0.935	26.235	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.822	0.884	31.880	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.033	-0.018	33.565	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	MET	0	0.008	0.016	35.095	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.952	0.978	36.550	-0.071	-0.071	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.001	0.007	34.952	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.020	0.003	37.899	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.079	0.014	35.811	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.816	-0.918	35.922	0.094	0.094	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.915	-0.946	37.990	0.063	0.063	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.015	-0.014	33.098	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.820	0.902	32.998	-0.101	-0.101	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.006	-0.029	33.673	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.032	-0.023	35.092	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.002	0.012	28.834	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.030	0.028	31.471	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.030	-0.017	33.041	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.020	-0.024	31.331	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.054	0.033	27.843	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.037	0.027	30.246	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.042	-0.026	33.119	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.003	-0.003	26.391	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.031	0.020	29.038	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.011	-0.001	30.598	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.028	-0.034	31.150	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.052	0.040	27.520	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.994	1.009	29.317	-0.056	-0.056	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.099	-0.049	31.783	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.807	-0.892	29.866	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.042	-0.022	29.778	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.034	-0.024	24.817	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.935	-0.969	23.567	0.133	0.133	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.079	-0.033	23.794	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.044	0.007	16.390	0.026	0.026	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.008	-0.004	18.590	0.035	0.035	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.002	0.008	20.728	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.856	0.937	18.346	-0.098	-0.098	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.027	0.021	22.110	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.855	0.921	23.991	-0.056	-0.056	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.062	-0.040	25.863	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.007	-0.010	27.142	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.028	0.034	28.457	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.041	-0.033	18.635	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.041	-0.045	25.415	0.017	0.017	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.028	-0.012	26.851	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.006	0.016	25.060	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.006	0.003	23.215	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.878	0.938	25.926	-0.102	-0.102	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.899	-0.933	29.377	0.092	0.092	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.824	-0.930	28.310	0.164	0.164	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.906	-0.951	30.136	0.112	0.112	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.011	-0.008	30.789	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.008	-0.014	26.384	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.922	0.947	27.924	-0.153	-0.153	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.009	0.007	29.687	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.023	-0.028	26.731	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.007	-0.001	24.324	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.902	-0.950	27.311	0.132	0.132	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.008	0.002	30.586	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.073	-0.040	24.342	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.003	-0.003	26.059	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.858	-0.895	28.707	0.103	0.103	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.114	-0.061	28.463	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.847	-0.925	26.214	0.147	0.147	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.915	0.948	26.026	-0.141	-0.141	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.919	-0.947	22.700	0.224	0.224	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.091	-0.042	21.299	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.017	-0.006	15.523	0.018	0.018	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.008	0.001	19.341	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.011	-0.002	16.368	0.032	0.032	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.002	-0.017	17.499	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.001	0.011	17.175	0.022	0.022	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.003	-0.021	12.994	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.015	-0.025	14.265	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.029	0.001	17.195	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.971	0.981	20.593	-0.197	-0.197	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.013	0.000	21.996	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.007	0.000	17.912	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.867	-0.927	19.973	0.313	0.313	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.024	21.832	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.001	-0.012	20.944	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.961	-0.970	19.351	0.377	0.377	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.925	-0.956	21.708	0.177	0.177	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.122	-0.055	25.272	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.015	0.008	24.025	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.032	-0.009	21.956	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.948	0.980	17.155	-0.295	-0.295	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.000	-0.006	16.432	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.020	-0.007	13.359	0.056	0.056	0.000	0.000	0.000	0.000
162	A	162	HIS	0	0.012	0.002	12.077	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.719	-0.858	12.260	0.195	0.195	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.028	-0.006	10.376	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.014	-0.037	13.605	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.095	0.041	12.522	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.861	-0.927	14.517	0.027	0.027	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.834	0.918	17.842	-0.111	-0.111	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.039	0.023	18.733	0.022	0.022	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.055	0.025	15.545	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.027	-0.018	20.684	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.031	-0.012	21.499	0.020	0.020	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.835	-0.877	21.463	0.187	0.187	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.058	0.038	19.214	0.016	0.016	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.083	-0.059	19.681	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.035	-0.019	18.618	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.014	0.012	22.422	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.001	-0.014	25.225	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.982	0.995	23.100	-0.039	-0.039	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.020	-0.004	28.517	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.923	0.945	30.934	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.058	0.025	28.413	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.051	-0.014	28.235	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.059	0.014	24.444	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.116	-0.067	22.172	0.016	0.016	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.025	0.045	18.913	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.949	-0.981	21.647	-0.052	-0.052	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.839	-0.932	19.949	-0.105	-0.105	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.982	0.964	17.590	0.256	0.256	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.887	-0.912	15.919	-0.332	-0.332	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.839	-0.908	14.983	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.089	-0.059	14.876	0.040	0.040	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.002	-0.006	11.863	0.053	0.053	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.916	-0.953	10.655	-0.077	-0.077	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.873	0.936	10.848	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.008	-0.007	8.306	0.147	0.147	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.012	0.009	5.469	0.361	0.361	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.002	0.006	6.226	0.526	0.627	0.000	-0.003	-0.098	0.000
199	A	199	MET	0	-0.101	-0.036	8.004	0.207	0.207	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.023	-0.015	2.648	-0.257	-1.664	5.166	-1.198	-2.561	0.000
201	A	201	LYS	1	0.891	0.946	3.176	-1.097	1.018	1.394	-1.227	-2.282	-0.004
202	A	202	ASP	-1	-0.943	-0.983	4.126	0.491	0.059	0.013	0.573	-0.153	0.000
203	A	203	GLY	0	-0.008	0.020	7.072	-0.276	-0.276	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.035	-0.003	8.462	-0.186	-0.186	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.044	-0.003	11.207	0.018	0.018	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.940	0.974	13.956	-0.177	-0.177	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.005	0.009	17.471	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.040	-0.034	20.447	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.089	-0.075	23.323	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.028	-0.013	21.404	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.866	-0.911	20.726	0.162	0.162	0.000	0.000	0.000	0.000
212	A	212	TRP	0	-0.049	-0.006	11.433	-0.071	-0.071	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.001	0.007	16.392	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.887	-0.934	13.548	0.507	0.507	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.077	-0.060	11.659	-0.057	-0.057	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.900	0.966	10.185	-0.441	-0.441	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.033	0.015	6.836	-0.123	-0.123	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.785	-0.867	7.109	0.861	0.861	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.041	-0.039	9.228	-0.111	-0.111	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.028	0.014	7.841	0.046	0.046	0.000	0.000	0.000	0.000
221	A	221	CYS	0	-0.071	-0.011	11.809	-0.061	-0.061	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.008	0.012	13.846	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	223	HIS	1	0.897	0.936	16.591	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.109	0.050	20.220	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.912	-0.967	22.790	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.016	-0.014	25.406	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.069	0.016	25.174	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.993	1.016	23.311	0.075	0.075	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.003	0.005	21.951	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.013	0.004	20.377	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.972	-0.981	20.049	-0.190	-0.190	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.007	-0.014	17.189	-0.037	-0.037	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.002	-0.010	15.747	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.023	-0.002	15.141	-0.061	-0.061	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.089	-0.071	14.361	-0.101	-0.101	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.044	0.028	10.996	-0.080	-0.080	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.867	0.954	10.809	0.419	0.419	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.879	0.931	10.680	0.363	0.363	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.076	0.031	7.937	-0.160	-0.160	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.014	-0.006	5.517	-0.283	-0.283	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.881	-0.947	5.789	-1.990	-1.990	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-1.019	-1.009	7.375	-1.321	-1.321	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.920	-0.957	2.824	-3.289	-2.792	0.102	-0.089	-0.510	-0.001
244	A	244	GLY	0	-0.071	-0.030	2.725	-5.337	-3.927	0.990	-1.083	-1.316	-0.013
245	A	245	VAL	0	-0.073	-0.038	2.302	-2.698	-2.778	5.455	-1.546	-3.829	-0.005
246	A	246	LYS	1	0.927	0.959	3.252	-1.612	-0.873	0.023	0.094	-0.855	0.000
247	A	247	ILE	0	0.014	0.004	5.729	0.303	0.303	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.017	-0.010	7.997	0.102	0.102	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.018	0.005	10.456	0.052	0.052	0.000	0.000	0.000	0.000
250	A	250	MET	0	0.011	0.001	11.812	0.089	0.089	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.948	0.979	12.849	-0.071	-0.071	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.986	-0.997	11.762	0.187	0.187	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.097	-0.050	8.624	0.190	0.190	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.041	0.001	10.654	0.099	0.099	0.000	0.000	0.000	0.000
255	A	255	NME	0	-0.002	0.005	12.723	-0.057	-0.057	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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