FMO DATABASE

FMODB ID: QYM1Y

Calculation Name: 1VHK-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: 1VHK

Chain ID: A

ChEMBL ID:
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UniProt ID: P54461

Base Structure: X-ray

Registration Date: 2023-06-22

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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2852056.536311
FMO2-HF: Nuclear repulsion	2758385.237939
FMO2-HF: Total energy	-93671.298372
FMO2-MP2: Total energy	-93942.175725

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:2:GLN)

Summations of interaction energy for fragment #1(A:2:GLN)

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.
-11.32	-2.915	0.667	-3.621	-5.453	0.003

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.006

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	4	TYR	0	-0.005	-0.055	3.171	-2.844	0.146	0.036	-1.441	-1.585	-0.005
4	A	5	PHE	0	-0.006	-0.013	6.302	0.434	0.434	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.007	-0.011	9.348	-0.129	-0.129	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.933	-0.965	12.229	0.017	0.017	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.002	0.000	15.729	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.025	-0.001	16.900	0.035	0.035	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.950	0.964	17.301	-0.639	-0.639	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.009	-0.014	18.348	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.003	-0.006	20.154	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.016	-0.003	14.191	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.974	-0.993	18.184	0.500	0.500	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-1.008	-0.982	20.132	0.089	0.089	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.013	0.001	21.009	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.021	-0.021	20.289	0.031	0.031	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.079	-0.024	16.583	0.018	0.018	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.047	0.016	10.937	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.009	-0.020	14.603	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.009	0.015	8.905	0.035	0.035	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.040	-0.051	12.940	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.039	0.021	13.983	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.910	-0.975	11.402	-0.447	-0.447	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.818	-0.922	7.780	-0.697	-0.697	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.001	0.046	8.434	-0.292	-0.292	0.000	0.000	0.000	0.000
26	A	27	HIS	0	0.025	0.054	10.236	-0.146	-0.146	0.000	0.000	0.000	0.000
27	A	28	HIS	0	0.034	0.059	3.548	-0.577	-0.479	0.001	-0.025	-0.074	0.000
28	A	29	ILE	0	0.079	0.036	6.034	-0.228	-0.228	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.015	-0.011	7.365	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.103	-0.079	10.890	0.068	0.068	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.075	-0.042	8.141	0.049	0.049	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.009	-0.002	3.708	0.231	0.398	0.000	-0.023	-0.145	0.000
33	A	34	ARG	1	0.859	0.940	7.491	0.878	0.878	0.000	0.000	0.000	0.000
34	A	35	MET	0	-0.021	0.009	4.156	-0.565	-0.421	-0.001	-0.021	-0.123	0.000
35	A	36	ASN	0	-0.084	-0.052	9.308	0.252	0.252	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.965	-0.988	10.955	-0.290	-0.290	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.030	0.013	12.339	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.863	-0.919	7.211	-1.067	-1.067	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.053	-0.026	6.023	1.013	1.013	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.033	-0.019	2.986	-2.092	-1.059	0.131	-0.311	-0.854	0.000
41	A	42	ILE	0	-0.036	-0.013	2.704	0.211	2.586	0.333	-0.961	-1.748	0.005
42	A	43	CYS	0	-0.026	-0.001	4.872	-2.079	-2.165	-0.001	-0.010	0.098	0.000
43	A	44	CYS	0	0.002	0.030	8.312	0.546	0.546	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.010	-0.006	11.071	-0.161	-0.161	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.038	-0.007	14.455	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.879	-0.938	16.828	0.367	0.367	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.015	0.019	15.155	0.023	0.023	0.000	0.000	0.000	0.000
48	A	49	PHE	0	-0.080	-0.024	14.970	0.142	0.142	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.732	-0.833	8.619	2.912	2.912	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.002	-0.009	9.853	0.047	0.047	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.954	0.984	5.149	-6.829	-6.770	-0.001	0.001	-0.058	0.000
52	A	53	CYS	0	-0.051	-0.023	7.054	-0.742	-0.742	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.877	-0.936	7.491	1.002	1.002	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.015	-0.021	6.884	-0.178	-0.178	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.048	0.047	10.802	0.088	0.088	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.051	-0.047	14.055	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.065	0.044	11.221	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.024	0.025	14.199	0.027	0.027	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.812	0.902	14.965	0.574	0.574	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.901	-0.982	16.069	-0.381	-0.381	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.925	0.967	15.467	0.289	0.289	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.018	0.023	9.952	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.036	-0.023	13.312	0.065	0.065	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.031	-0.009	10.531	-0.139	-0.139	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.095	0.062	12.654	0.012	0.012	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.008	-0.009	11.945	0.110	0.110	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.031	-0.015	9.146	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.957	-0.991	10.922	2.208	2.208	0.000	0.000	0.000	0.000
69	A	70	TRP	0	0.013	0.009	11.694	0.208	0.208	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.023	-0.004	8.830	-0.237	-0.237	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.087	-0.037	12.246	-0.164	-0.164	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.948	-0.962	10.951	1.368	1.368	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.056	-0.025	13.607	-0.082	-0.082	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.913	0.953	9.053	-2.196	-2.196	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.791	-0.878	14.900	0.479	0.479	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.043	0.030	17.374	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.064	-0.027	20.419	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.013	-0.012	23.523	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.975	0.996	23.648	-0.229	-0.229	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.032	0.021	23.436	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.004	0.001	23.863	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.003	0.003	23.657	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.042	0.024	26.504	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.025	-0.028	27.516	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.028	0.020	29.864	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.040	-0.028	29.413	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.033	0.036	28.128	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.847	0.921	30.669	0.035	0.035	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.048	-0.027	29.352	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.850	-0.925	23.816	-0.114	-0.114	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.836	0.904	24.151	0.046	0.046	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.051	0.016	24.298	0.010	0.010	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.804	-0.867	19.887	-0.116	-0.116	0.000	0.000	0.000	0.000
94	A	95	TRP	0	0.017	0.006	19.712	0.024	0.024	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.016	0.003	20.464	0.018	0.018	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.011	-0.001	17.823	0.022	0.022	0.000	0.000	0.000	0.000
97	A	98	GLN	0	0.024	0.013	14.181	0.009	0.009	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.847	0.917	16.050	0.071	0.071	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.024	0.024	17.431	0.040	0.040	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.035	-0.028	13.678	0.023	0.023	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.853	-0.921	13.112	0.124	0.124	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.071	-0.042	14.432	0.050	0.050	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.075	0.040	16.564	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.080	-0.034	17.875	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	106	HIS	0	-0.042	-0.019	19.069	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.002	-0.003	21.144	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	108	PHE	0	-0.007	-0.002	19.117	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.005	-0.020	24.403	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.002	0.018	26.257	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.018	0.006	29.034	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.021	-0.018	32.797	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.040	0.001	35.578	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.004	0.025	37.533	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.905	0.953	39.619	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.069	-0.043	34.490	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.004	-0.006	35.516	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.010	0.031	32.252	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	128	LYS	1	1.012	0.985	24.155	0.103	0.103	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.884	0.932	22.700	0.002	0.002	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.899	-0.951	20.939	-0.107	-0.107	0.000	0.000	0.000	0.000
121	A	131	ARG	1	0.809	0.881	17.724	0.163	0.163	0.000	0.000	0.000	0.000
122	A	132	TRP	0	-0.006	-0.007	17.894	0.004	0.004	0.000	0.000	0.000	0.000
123	A	133	THR	0	0.030	0.015	16.948	0.027	0.027	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.998	1.005	13.812	0.291	0.291	0.000	0.000	0.000	0.000
125	A	135	ILE	0	-0.083	-0.045	13.368	0.009	0.009	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.021	0.006	14.007	0.031	0.031	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.941	0.974	10.203	0.417	0.417	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.904	-0.944	8.776	0.230	0.230	0.000	0.000	0.000	0.000
129	A	139	ALA	0	0.010	0.002	9.343	0.178	0.178	0.000	0.000	0.000	0.000
130	A	140	ALA	0	-0.011	0.002	10.500	0.105	0.105	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.930	-0.970	5.772	0.096	0.096	0.000	0.000	0.000	0.000
132	A	142	GLN	0	-0.026	-0.026	4.542	-0.308	-0.193	-0.001	-0.021	-0.093	0.000
133	A	143	SER	0	-0.081	-0.041	7.000	-0.080	-0.080	0.000	0.000	0.000	0.000
134	A	144	TYR	0	-0.073	-0.039	3.040	-3.158	-1.648	0.170	-0.809	-0.871	0.003
135	A	145	ARG	1	0.852	0.928	8.290	-0.436	-0.436	0.000	0.000	0.000	0.000
136	A	146	ASN	0	-0.068	-0.066	10.609	0.129	0.129	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.883	-0.962	13.160	0.214	0.214	0.000	0.000	0.000	0.000
138	A	148	VAL	0	0.017	0.019	12.586	0.019	0.019	0.000	0.000	0.000	0.000
139	A	149	PRO	0	0.009	0.020	15.214	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	150	ARG	1	0.962	0.984	18.301	-0.117	-0.117	0.000	0.000	0.000	0.000
141	A	151	VAL	0	0.034	0.019	19.772	0.005	0.005	0.000	0.000	0.000	0.000
142	A	152	MET	0	-0.057	-0.021	22.516	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.832	-0.916	26.194	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	154	VAL	0	-0.046	-0.019	28.567	0.008	0.008	0.000	0.000	0.000	0.000
145	A	155	HIS	0	-0.034	-0.031	30.457	0.005	0.005	0.000	0.000	0.000	0.000
146	A	156	SER	0	0.005	0.010	33.504	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	157	PHE	0	0.067	0.014	36.773	0.004	0.004	0.000	0.000	0.000	0.000
148	A	158	GLN	0	-0.015	-0.022	38.530	0.003	0.003	0.000	0.000	0.000	0.000
149	A	159	GLN	0	0.065	0.025	36.047	0.002	0.002	0.000	0.000	0.000	0.000
150	A	160	LEU	0	0.005	0.010	33.132	0.005	0.005	0.000	0.000	0.000	0.000
151	A	161	LEU	0	-0.002	-0.004	35.974	0.006	0.006	0.000	0.000	0.000	0.000
152	A	162	GLN	0	-0.013	0.013	38.757	0.001	0.001	0.000	0.000	0.000	0.000
153	A	163	ARG	1	0.928	0.968	30.349	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	164	MET	0	-0.058	-0.035	35.275	0.005	0.005	0.000	0.000	0.000	0.000
155	A	165	GLN	0	0.035	0.024	36.424	0.006	0.006	0.000	0.000	0.000	0.000
156	A	166	ASP	-1	-0.937	-0.958	33.435	0.084	0.084	0.000	0.000	0.000	0.000
157	A	167	PHE	0	-0.102	-0.062	29.210	0.009	0.009	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.823	-0.883	32.389	0.148	0.148	0.000	0.000	0.000	0.000
159	A	169	LYS	1	0.907	0.931	33.316	-0.120	-0.120	0.000	0.000	0.000	0.000
160	A	170	CYS	0	0.005	0.026	33.247	0.001	0.001	0.000	0.000	0.000	0.000
161	A	171	VAL	0	-0.018	-0.006	32.195	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	172	VAL	0	0.017	0.000	33.908	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.023	-0.006	32.584	0.001	0.001	0.000	0.000	0.000	0.000
164	A	174	TYR	0	-0.015	-0.023	34.701	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	175	GLU	-1	-0.963	-0.970	38.084	0.047	0.047	0.000	0.000	0.000	0.000
166	A	184	SER	0	0.017	-0.019	38.496	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	185	ALA	0	0.069	0.033	38.379	0.006	0.006	0.000	0.000	0.000	0.000
168	A	186	PHE	0	0.028	0.025	28.890	0.007	0.007	0.000	0.000	0.000	0.000
169	A	187	SER	0	0.040	0.015	33.244	0.007	0.007	0.000	0.000	0.000	0.000
170	A	188	ALA	0	0.020	0.053	34.326	0.011	0.011	0.000	0.000	0.000	0.000
171	A	189	ILE	0	0.021	-0.001	32.344	0.007	0.007	0.000	0.000	0.000	0.000
172	A	190	VAL	0	0.016	0.014	28.979	0.010	0.010	0.000	0.000	0.000	0.000
173	A	191	SER	0	-0.094	-0.092	31.219	0.013	0.013	0.000	0.000	0.000	0.000
174	A	192	SER	0	-0.090	-0.031	32.946	0.005	0.005	0.000	0.000	0.000	0.000
175	A	193	LEU	0	-0.012	0.004	30.379	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	194	PRO	0	0.025	0.011	31.116	0.016	0.016	0.000	0.000	0.000	0.000
177	A	195	LYS	1	0.962	1.004	23.490	-0.407	-0.407	0.000	0.000	0.000	0.000
178	A	196	GLY	0	-0.009	-0.003	26.406	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	197	SER	0	-0.036	-0.041	27.416	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	198	SER	0	-0.029	-0.009	27.977	0.009	0.009	0.000	0.000	0.000	0.000
181	A	199	LEU	0	0.011	0.000	28.216	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	200	LEU	0	0.013	0.022	28.428	0.003	0.003	0.000	0.000	0.000	0.000
183	A	201	ILE	0	0.006	0.000	27.661	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	202	VAL	0	0.004	0.005	30.072	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	203	PHE	0	0.027	0.008	28.166	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	204	GLY	0	-0.009	-0.011	32.530	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	205	PRO	0	0.009	-0.001	33.276	0.001	0.001	0.000	0.000	0.000	0.000
188	A	206	GLU	-1	-0.787	-0.924	32.351	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	207	GLY	0	-0.019	0.000	35.527	0.001	0.001	0.000	0.000	0.000	0.000
190	A	208	GLY	0	0.001	0.006	37.165	0.002	0.002	0.000	0.000	0.000	0.000
191	A	209	LEU	0	-0.006	-0.031	36.197	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	210	THR	0	-0.073	-0.024	39.337	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	211	GLU	-1	-0.880	-0.952	43.087	0.018	0.018	0.000	0.000	0.000	0.000
194	A	212	ALA	0	0.062	0.022	45.790	0.002	0.002	0.000	0.000	0.000	0.000
195	A	213	GLU	-1	-0.819	-0.925	40.425	0.015	0.015	0.000	0.000	0.000	0.000
196	A	214	VAL	0	0.004	-0.004	40.891	0.004	0.004	0.000	0.000	0.000	0.000
197	A	215	GLU	-1	-0.924	-0.921	42.519	0.030	0.030	0.000	0.000	0.000	0.000
198	A	216	ARG	1	0.840	0.901	42.897	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	217	LEU	0	-0.017	-0.013	37.319	0.003	0.003	0.000	0.000	0.000	0.000
200	A	218	THR	0	-0.027	-0.050	41.003	0.003	0.003	0.000	0.000	0.000	0.000
201	A	219	GLU	-1	-0.923	-0.926	43.041	0.037	0.037	0.000	0.000	0.000	0.000
202	A	220	GLN	0	-0.084	-0.043	40.569	0.003	0.003	0.000	0.000	0.000	0.000
203	A	221	ASP	-1	-0.874	-0.927	40.322	0.075	0.075	0.000	0.000	0.000	0.000
204	A	222	GLY	0	-0.061	-0.028	38.201	0.006	0.006	0.000	0.000	0.000	0.000
205	A	223	VAL	0	-0.003	-0.018	38.061	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	224	THR	0	-0.011	-0.011	37.837	0.003	0.003	0.000	0.000	0.000	0.000
207	A	225	CYS	0	-0.099	-0.033	35.551	0.006	0.006	0.000	0.000	0.000	0.000
208	A	226	GLY	0	0.102	0.065	36.483	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	227	LEU	0	-0.066	-0.041	30.389	0.009	0.009	0.000	0.000	0.000	0.000
210	A	228	GLY	0	0.007	0.004	33.057	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	229	PRO	0	0.040	0.012	35.375	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	230	ARG	1	0.921	0.967	32.747	-0.047	-0.047	0.000	0.000	0.000	0.000
213	A	231	ILE	0	0.066	0.032	35.353	0.004	0.004	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.029	-0.016	30.313	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	233	ARG	1	0.955	0.985	30.092	0.034	0.034	0.000	0.000	0.000	0.000
216	A	234	THR	0	0.009	0.028	30.135	0.005	0.005	0.000	0.000	0.000	0.000
217	A	235	GLU	-1	-0.865	-0.950	25.363	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	236	THR	0	-0.046	-0.027	25.324	0.005	0.005	0.000	0.000	0.000	0.000
219	A	237	ALA	0	0.018	0.008	26.688	0.013	0.013	0.000	0.000	0.000	0.000
220	A	238	PRO	0	0.058	0.010	24.730	0.012	0.012	0.000	0.000	0.000	0.000
221	A	239	LEU	0	0.015	0.025	21.518	0.018	0.018	0.000	0.000	0.000	0.000
222	A	240	TYR	0	-0.003	0.008	23.703	0.019	0.019	0.000	0.000	0.000	0.000
223	A	241	ALA	0	-0.003	-0.002	26.246	0.015	0.015	0.000	0.000	0.000	0.000
224	A	242	LEU	0	0.000	-0.004	21.132	0.007	0.007	0.000	0.000	0.000	0.000
225	A	243	SER	0	0.023	0.019	22.145	0.030	0.030	0.000	0.000	0.000	0.000
226	A	244	ALA	0	-0.044	-0.026	23.107	0.017	0.017	0.000	0.000	0.000	0.000
227	A	245	ILE	0	0.004	-0.006	24.196	0.008	0.008	0.000	0.000	0.000	0.000
228	A	246	SER	0	0.007	0.005	20.475	0.004	0.004	0.000	0.000	0.000	0.000
229	A	247	TYR	0	0.005	-0.002	22.813	0.013	0.013	0.000	0.000	0.000	0.000
230	A	248	GLN	0	-0.010	-0.026	25.092	0.008	0.008	0.000	0.000	0.000	0.000
231	A	249	THR	0	-0.095	-0.091	24.666	0.009	0.009	0.000	0.000	0.000	0.000
232	A	250	GLU	-1	-0.809	-0.877	19.576	0.482	0.482	0.000	0.000	0.000	0.000
233	A	251	LEU	0	-0.040	-0.008	20.894	0.017	0.017	0.000	0.000	0.000	0.000
234	A	252	LEU	0	-0.106	-0.032	24.487	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	253	ARG	1	0.905	0.979	25.698	-0.240	-0.240	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLN)