FMO DATABASE

FMODB ID: 853QY

Calculation Name: 1VM7-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1VM7

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9X055

Base Structure: X-ray

Registration Date: 2023-09-20

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	299
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4220528.175439
FMO2-HF: Nuclear repulsion	4107507.110388
FMO2-HF: Total energy	-113021.065051
FMO2-MP2: Total energy	-113356.300497

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.
-10.378	-7.269	0.06	-1.467	-1.702	-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 : -0.013 / q_NPA : -0.002

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	-0.031	0.002	3.237	-4.872	-2.052	0.056	-1.426	-1.450	-0.002
4	A	4	VAL	0	0.004	-0.010	3.633	0.756	1.045	0.004	-0.041	-0.252	0.000
5	A	5	ILE	0	-0.003	-0.002	5.993	0.383	0.383	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.021	-0.025	9.442	0.100	0.100	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.054	-0.021	12.306	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.006	-0.002	15.898	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.034	0.011	19.109	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.038	-0.029	21.833	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.016	-0.006	23.023	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.074	-0.048	25.195	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.019	0.014	27.853	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.834	-0.915	30.404	-0.122	-0.122	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.032	-0.025	32.677	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.015	0.009	35.232	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.006	0.000	37.860	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.853	0.921	41.377	0.035	0.035	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.012	-0.022	43.528	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.801	-0.868	47.230	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	21	HIS	1	0.771	0.850	50.374	0.039	0.039	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.002	0.023	44.863	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.040	-0.027	48.714	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.869	0.919	51.056	0.038	0.038	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.044	0.002	53.642	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.008	0.013	54.854	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.810	-0.856	54.219	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.013	-0.021	52.698	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.023	-0.033	50.210	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.877	0.943	47.830	0.029	0.029	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.055	0.038	44.755	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.048	-0.022	46.098	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.808	-0.891	41.306	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.007	-0.004	38.779	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.075	-0.027	35.969	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.014	-0.005	32.318	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.002	0.004	29.656	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.033	0.028	25.021	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.033	0.006	26.636	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.006	0.006	25.899	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.809	0.879	24.439	0.219	0.219	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.023	0.016	20.969	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.029	0.018	19.779	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.035	-0.027	20.140	0.015	0.015	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.023	-0.006	18.203	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.044	0.024	15.643	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.003	-0.007	15.298	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.072	-0.037	16.799	0.046	0.046	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.001	-0.005	11.371	0.041	0.041	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.012	0.011	11.952	0.044	0.044	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.830	0.910	12.868	0.104	0.104	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.006	-0.009	14.989	0.055	0.055	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.055	0.016	10.781	0.036	0.036	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.957	-0.978	9.772	0.770	0.770	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.774	0.877	5.392	-0.801	-0.801	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.024	0.036	7.082	-0.298	-0.298	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.058	-0.043	9.901	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.894	0.965	8.313	1.528	1.528	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.013	-0.025	12.121	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.015	0.024	15.841	0.045	0.045	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.010	0.001	18.426	0.025	0.025	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.047	0.007	21.699	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.000	-0.002	23.500	0.013	0.013	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.053	0.016	26.928	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.076	-0.051	28.528	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.730	-0.825	30.822	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.783	-0.887	30.554	-0.079	-0.079	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.021	-0.023	30.290	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.006	-0.009	26.909	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.783	-0.868	25.821	-0.099	-0.099	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.005	0.006	25.774	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.032	-0.011	23.725	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.004	0.007	21.559	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.921	-0.955	20.942	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.116	-0.077	20.998	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.006	-0.025	17.958	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.805	-0.892	16.541	-0.122	-0.122	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.846	0.919	16.451	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.042	-0.012	15.331	0.040	0.040	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.026	0.013	11.937	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.058	-0.012	11.750	-0.096	-0.096	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.025	-0.020	11.932	0.012	0.012	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.047	0.016	14.540	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.061	-0.041	16.792	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.000	0.003	20.186	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.770	0.862	23.356	0.128	0.128	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.016	-0.009	26.627	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.006	-0.011	29.907	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.025	0.002	32.840	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.016	0.001	32.434	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.005	-0.031	28.342	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.005	0.025	29.848	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.834	0.904	30.966	0.104	0.104	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.002	0.010	33.359	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.009	0.001	35.303	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.024	0.005	34.371	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.726	-0.819	38.975	-0.053	-0.053	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.004	-0.024	39.647	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.789	-0.871	42.940	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.875	0.924	45.360	0.034	0.034	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.079	-0.063	47.199	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.009	0.006	42.910	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.018	0.000	41.989	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.028	-0.035	38.874	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.782	0.864	41.986	0.060	0.060	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.019	0.006	36.168	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.013	0.006	39.633	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.025	0.004	33.754	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.021	0.005	35.198	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.063	0.017	32.177	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.026	0.016	31.449	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.004	0.002	28.794	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.021	0.008	26.869	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.020	-0.006	28.547	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.843	-0.924	29.517	-0.164	-0.164	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.006	0.019	22.380	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.809	0.897	26.456	0.170	0.170	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.830	0.881	25.154	0.212	0.212	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.874	-0.939	25.033	-0.247	-0.247	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.060	-0.024	24.724	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.006	0.003	19.362	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.805	-0.866	17.672	-0.479	-0.479	0.000	0.000	0.000	0.000
123	A	123	TRP	0	0.020	-0.021	17.396	-0.075	-0.075	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.018	0.016	15.075	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.018	-0.043	12.750	-0.111	-0.111	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.046	-0.020	12.516	-0.122	-0.122	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.060	-0.048	12.856	-0.112	-0.112	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.951	-0.958	9.383	-1.258	-1.258	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.025	-0.014	8.248	-0.387	-0.387	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.805	-0.876	6.764	-3.522	-3.522	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.055	-0.034	9.929	0.261	0.261	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.004	0.015	11.911	0.015	0.015	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.042	-0.017	14.185	0.056	0.056	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.014	0.014	17.292	0.021	0.021	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.019	-0.013	19.894	0.030	0.030	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.041	-0.035	24.203	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.821	-0.870	26.831	-0.181	-0.181	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.011	-0.003	23.512	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.018	-0.010	27.811	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.091	0.046	27.880	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.840	-0.901	28.123	-0.243	-0.243	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.009	-0.026	23.353	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.002	0.009	23.575	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.027	-0.004	23.712	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.807	-0.907	24.720	-0.331	-0.331	0.000	0.000	0.000	0.000
146	A	146	CYS	0	-0.063	-0.040	19.881	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.002	-0.004	20.246	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.790	0.900	21.511	0.264	0.264	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.792	0.892	20.888	0.361	0.361	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.039	0.005	12.204	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.047	-0.020	13.526	0.110	0.110	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.037	0.009	13.125	-0.171	-0.171	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.034	-0.016	11.748	0.159	0.159	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.017	0.015	14.857	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.016	-0.019	15.579	0.066	0.066	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.015	-0.007	19.162	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.736	-0.859	22.412	-0.251	-0.251	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.043	0.000	24.439	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.004	0.011	27.439	0.023	0.023	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.006	-0.031	28.287	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.087	0.038	31.278	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.068	-0.049	33.025	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.006	-0.007	33.994	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.016	0.018	29.691	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.028	-0.022	31.616	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.871	-0.955	31.441	-0.200	-0.200	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.806	-0.877	29.994	-0.282	-0.282	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.040	0.013	24.856	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.000	0.001	26.491	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	170	GLN	0	0.002	0.006	26.194	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.087	-0.056	23.180	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.006	0.013	21.959	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.828	-0.918	17.663	-0.633	-0.633	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.009	-0.020	16.116	0.057	0.057	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.029	0.044	21.470	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.027	-0.029	21.654	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.034	0.026	25.036	0.011	0.011	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.027	-0.038	28.643	0.014	0.014	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.830	-0.905	30.627	-0.122	-0.122	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.829	0.875	34.092	0.114	0.114	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.848	-0.900	29.651	-0.198	-0.198	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.007	-0.010	31.565	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.813	-0.875	34.023	-0.115	-0.115	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.003	0.004	36.247	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.024	0.008	31.133	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.009	-0.026	35.402	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.799	0.896	37.660	0.116	0.116	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.866	-0.940	37.599	-0.138	-0.138	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.037	-0.021	33.703	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.006	-0.004	33.865	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.014	0.029	39.982	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.972	-0.990	41.815	-0.107	-0.107	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.031	0.010	36.979	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.039	0.015	41.041	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.032	-0.052	37.769	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.051	0.027	33.247	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.817	-0.905	33.231	-0.144	-0.144	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.844	0.932	33.881	0.138	0.138	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.062	0.024	35.272	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.009	-0.001	30.074	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.811	-0.906	30.669	-0.168	-0.168	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.815	0.903	32.231	0.147	0.147	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.017	0.007	29.373	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.053	-0.005	26.527	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.899	-0.927	29.226	-0.169	-0.169	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.030	-0.002	31.157	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.011	0.006	27.836	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.038	0.000	24.530	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.776	0.881	20.404	0.448	0.448	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.038	-0.037	19.707	0.049	0.049	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.013	0.008	23.509	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.011	-0.016	21.059	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.002	0.011	25.570	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.792	0.886	23.882	0.278	0.278	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.012	-0.004	29.028	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.029	0.022	31.384	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.869	-0.935	32.284	-0.078	-0.078	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.780	0.869	34.434	0.117	0.117	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.009	0.009	30.279	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.019	-0.009	25.095	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.015	-0.010	28.425	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.022	0.012	22.382	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.014	-0.017	26.001	0.023	0.023	0.000	0.000	0.000	0.000
224	A	224	ASN	0	0.070	0.022	22.485	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.931	0.950	22.131	0.336	0.336	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.066	-0.027	23.285	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.843	-0.888	25.297	-0.169	-0.169	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.839	0.908	27.384	0.143	0.143	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.838	0.898	25.012	0.208	0.208	0.000	0.000	0.000	0.000
230	A	230	HIS	0	-0.025	-0.019	27.806	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.010	-0.005	23.173	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.007	0.000	28.108	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.017	0.014	28.683	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.033	0.017	24.413	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.855	0.924	29.778	0.063	0.063	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.009	0.003	29.618	0.010	0.010	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.865	0.926	32.883	0.021	0.021	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.034	0.019	33.634	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.072	-0.033	33.964	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.753	-0.848	32.242	-0.079	-0.079	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.008	-0.013	31.155	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.074	-0.050	29.380	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.028	0.019	25.129	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.045	0.038	25.053	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.012	-0.013	25.025	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.768	-0.867	22.197	-0.255	-0.255	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.024	0.004	20.664	-0.031	-0.031	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.016	-0.004	20.088	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	249	ASN	0	0.028	0.006	19.473	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.036	0.018	16.203	-0.065	-0.065	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.018	0.005	15.069	-0.042	-0.042	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.042	-0.017	15.766	-0.027	-0.027	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.041	0.011	13.209	-0.072	-0.072	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.015	0.023	11.169	-0.181	-0.181	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.034	0.000	11.061	-0.047	-0.047	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.021	0.006	11.287	-0.076	-0.076	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.067	-0.039	7.432	-0.201	-0.201	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.798	-0.869	6.525	-0.552	-0.552	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.019	0.000	8.047	0.140	0.140	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.817	0.934	8.756	0.363	0.363	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.007	-0.020	12.356	-0.094	-0.094	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.059	0.010	15.003	0.042	0.042	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.796	-0.893	17.624	-0.192	-0.192	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.853	-0.909	15.159	-0.289	-0.289	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.017	0.013	15.474	0.043	0.043	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.002	0.008	17.178	0.030	0.030	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.003	0.018	20.413	0.033	0.033	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.013	-0.003	14.873	0.026	0.026	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.044	0.022	19.113	0.024	0.024	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.042	-0.051	20.533	0.024	0.024	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.027	-0.011	21.340	0.018	0.018	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.013	0.014	19.928	0.020	0.020	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.027	0.011	22.069	0.013	0.013	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.005	0.004	24.904	0.012	0.012	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.024	0.015	22.788	0.012	0.012	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.029	-0.001	24.570	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.049	0.015	26.464	0.006	0.006	0.000	0.000	0.000	0.000
278	A	278	THR	0	-0.078	-0.055	29.104	0.009	0.009	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.752	0.859	24.969	0.013	0.013	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.009	0.007	30.674	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.028	0.023	30.326	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.041	0.009	26.832	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLN	0	0.023	-0.009	22.404	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.079	-0.044	23.687	0.006	0.006	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.048	-0.016	26.113	0.011	0.011	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.006	0.012	19.544	0.007	0.007	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.011	0.005	20.629	0.018	0.018	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.003	0.000	18.599	-0.015	-0.015	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.782	0.854	11.243	-0.212	-0.212	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.865	-0.953	17.057	0.165	0.165	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.820	-0.879	19.218	0.013	0.013	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.006	0.002	18.156	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.788	-0.889	14.803	0.093	0.093	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.068	-0.031	19.007	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.017	-0.002	22.534	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.027	0.001	18.678	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.922	0.968	20.505	-0.179	-0.179	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.092	-0.059	23.292	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.097	-0.011	24.233	-0.012	-0.012	0.000	0.000	0.000	0.000

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