FMO DATABASE

FMODB ID: QV4VY

Calculation Name: 1NQK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NQK

Chain ID: A

ChEMBL ID:

UniProt ID: P80645

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	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	345
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5355773.229762
FMO2-HF: Nuclear repulsion	5225032.056264
FMO2-HF: Total energy	-130741.173498
FMO2-MP2: Total energy	-131130.919387

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.
-18.436	-12.214	1.905	-2.623	-5.503	-0.013

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 : -0.054 / q_NPA : -0.028

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	-0.046	-0.017	2.555	-0.713	1.727	0.524	-1.006	-1.959	0.002
4	A	4	ASN	0	-0.028	-0.032	5.021	0.707	0.834	-0.001	-0.009	-0.117	0.000
5	A	5	MET	0	0.011	0.028	7.879	0.220	0.220	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.033	-0.021	10.686	0.237	0.237	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.009	0.014	13.673	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.014	-0.020	17.279	0.055	0.055	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.023	0.008	20.420	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.005	0.011	23.892	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.018	-0.023	26.474	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.010	-0.021	26.386	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.028	0.026	29.858	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.779	-0.870	27.599	-0.317	-0.317	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.025	0.008	29.395	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.053	-0.048	29.467	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.018	0.011	30.965	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.014	0.015	26.927	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.005	-0.013	31.347	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.023	-0.002	34.163	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.865	-0.912	35.727	-0.147	-0.147	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.925	-0.949	38.252	-0.159	-0.159	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.007	-0.013	35.844	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.039	-0.027	34.163	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.756	0.824	30.061	0.264	0.264	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.009	0.008	33.807	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.017	-0.013	30.668	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.786	-0.888	33.084	-0.154	-0.154	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.025	-0.015	31.153	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.054	0.022	31.418	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.048	-0.061	28.684	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	-0.008	27.404	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.004	-0.017	26.794	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.022	-0.008	27.154	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.010	0.002	22.982	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.004	0.004	22.710	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.013	-0.022	22.540	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.017	0.004	23.434	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.030	0.012	18.753	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.755	-0.875	18.623	-0.443	-0.443	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.916	0.957	19.624	0.443	0.443	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.039	-0.017	18.500	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.030	-0.001	15.710	-0.096	-0.096	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.014	-0.031	13.920	-0.189	-0.189	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.000	-0.001	10.762	0.063	0.063	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.000	-0.015	13.239	0.154	0.154	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.025	-0.003	16.041	-0.075	-0.075	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.017	-0.002	17.678	0.056	0.056	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.013	-0.005	19.225	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.005	0.013	23.039	0.030	0.030	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.002	-0.024	24.963	0.017	0.017	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.032	0.021	27.964	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.795	0.854	31.032	0.029	0.029	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.034	-0.010	30.697	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.066	-0.008	29.381	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.908	-0.948	31.594	-0.115	-0.115	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.858	-0.947	30.147	-0.073	-0.073	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.040	0.018	25.295	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.077	-0.046	26.344	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.005	-0.016	28.216	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.049	0.035	26.666	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.011	0.014	24.717	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.017	-0.021	26.129	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.080	-0.053	28.953	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.028	0.024	25.511	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.035	0.005	25.817	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.043	-0.022	26.848	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.033	0.003	27.767	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.012	0.000	22.782	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.047	-0.030	22.379	0.048	0.048	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.803	0.887	16.217	0.661	0.661	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.034	0.013	17.383	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.852	0.923	14.640	0.169	0.169	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.003	-0.008	18.108	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.011	0.003	15.434	0.049	0.049	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.032	0.016	19.045	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.030	0.011	22.282	0.030	0.030	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.021	-0.007	23.691	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.834	0.895	25.590	0.024	0.024	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.005	-0.007	27.199	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.025	0.000	30.039	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.009	0.018	32.960	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.003	0.003	31.460	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.039	0.028	33.976	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.051	0.026	30.412	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.027	-0.012	30.997	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.088	-0.036	33.416	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.101	0.050	28.786	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.040	0.025	27.712	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.961	0.975	28.501	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.005	0.001	29.830	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.029	0.030	24.702	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.031	0.007	25.517	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.090	-0.053	27.083	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.049	0.028	24.199	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.716	-0.849	21.410	0.021	0.021	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.862	0.922	24.202	-0.053	-0.053	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.026	-0.010	26.974	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.016	-0.017	23.434	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.033	-0.016	23.201	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.025	0.019	20.535	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.810	0.896	18.803	0.213	0.213	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.028	0.027	19.774	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.000	0.003	14.737	0.024	0.024	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.012	0.009	18.427	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.043	0.020	18.536	0.034	0.034	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.005	0.001	20.085	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.010	-0.012	22.364	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.013	-0.024	25.078	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.007	0.016	27.482	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.012	0.000	28.612	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.767	-0.890	30.533	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.039	0.000	33.548	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.038	-0.007	36.802	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.813	-0.877	32.133	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.018	-0.008	32.886	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.033	0.022	36.689	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.019	-0.007	39.839	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.823	-0.907	35.159	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.022	0.003	38.802	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.081	-0.044	35.563	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.026	-0.023	38.903	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.009	0.016	35.785	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.774	-0.871	36.531	0.054	0.054	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.038	-0.034	32.889	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.015	-0.027	31.973	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.818	-0.910	32.505	0.066	0.066	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.850	0.930	31.659	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.041	0.028	25.162	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.816	-0.885	29.165	0.122	0.122	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.017	0.008	31.256	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.014	-0.015	26.854	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.029	0.030	26.727	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.778	-0.889	27.799	0.127	0.127	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.010	-0.004	27.341	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.001	-0.019	22.890	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.034	0.033	25.457	0.029	0.029	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.021	-0.014	27.179	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.031	-0.021	21.751	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.933	0.969	20.846	-0.332	-0.332	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.875	0.938	24.977	-0.181	-0.181	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.046	-0.017	27.872	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.037	-0.017	23.352	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.070	-0.023	23.305	0.027	0.027	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.812	0.890	26.211	-0.118	-0.118	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.781	-0.860	28.292	0.209	0.209	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.064	-0.031	31.638	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.033	-0.028	31.307	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.847	-0.920	34.650	0.093	0.093	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.057	-0.045	33.278	0.014	0.014	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.015	-0.011	36.512	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.002	0.019	36.211	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.795	0.875	34.566	-0.125	-0.125	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.043	-0.033	35.084	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.054	-0.018	32.643	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.026	0.007	36.098	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.040	-0.017	35.052	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.984	0.984	38.460	-0.065	-0.065	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.001	-0.003	39.391	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.028	0.004	35.545	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.929	0.945	33.851	-0.089	-0.089	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.019	0.030	28.908	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.016	0.005	33.026	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.028	-0.014	31.637	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.020	0.021	27.481	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.032	0.017	23.587	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.006	0.005	21.706	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.072	-0.059	16.724	0.034	0.034	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.030	-0.014	18.984	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.020	-0.022	18.017	0.037	0.037	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.065	-0.039	18.192	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.022	-0.013	18.693	0.027	0.027	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.007	0.014	14.331	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.030	-0.007	16.475	-0.074	-0.074	0.000	0.000	0.000	0.000
175	A	175	TYR	0	0.031	0.014	11.570	0.138	0.138	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.002	-0.007	16.430	-0.040	-0.040	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.076	0.043	16.892	0.035	0.035	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.014	-0.002	18.508	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.039	0.021	19.600	0.033	0.033	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.002	0.013	21.376	0.009	0.009	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.749	-0.877	23.041	0.237	0.237	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.026	0.008	23.715	0.029	0.029	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.018	-0.008	22.274	0.015	0.015	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.025	-0.029	18.746	0.029	0.029	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.832	-0.887	19.692	0.391	0.391	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.013	-0.005	21.895	0.030	0.030	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.004	-0.013	17.264	0.021	0.021	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.032	0.016	17.355	0.060	0.060	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.924	-0.952	18.420	0.352	0.352	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.084	-0.063	20.702	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.039	0.001	16.018	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.774	-0.873	13.694	0.529	0.529	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.073	-0.024	9.352	0.194	0.194	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.002	-0.008	12.303	-0.148	-0.148	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.010	-0.016	12.234	0.021	0.021	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.014	-0.018	12.345	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	TRP	0	0.031	0.012	14.637	-0.065	-0.065	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.076	0.043	14.629	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.789	-0.875	15.700	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.048	0.034	15.200	-0.076	-0.076	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.067	0.042	11.904	0.057	0.057	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.871	-0.950	12.561	-0.206	-0.206	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.015	0.001	14.929	0.079	0.079	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.029	-0.003	10.653	0.068	0.068	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.805	0.898	10.596	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.889	-0.944	11.932	0.241	0.241	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.816	0.886	15.046	0.085	0.085	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.004	-0.003	8.671	0.091	0.091	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.844	-0.909	12.488	0.501	0.501	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.048	-0.013	14.090	0.061	0.061	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.007	0.002	14.556	0.029	0.029	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.867	0.934	7.942	-1.424	-1.424	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.012	-0.002	14.116	0.044	0.044	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.818	0.897	17.517	-0.293	-0.293	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.011	-0.010	15.154	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.007	0.009	16.618	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.025	-0.004	18.075	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	218	HIS	1	0.783	0.882	20.420	-0.449	-0.449	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.013	0.001	20.329	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.752	0.866	16.742	-0.558	-0.558	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.952	0.966	10.387	-1.960	-1.960	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.029	-0.006	11.942	-0.063	-0.063	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.836	0.903	6.860	-0.330	-0.330	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.036	0.005	7.576	-0.355	-0.355	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.052	0.014	7.681	-0.034	-0.034	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.023	0.009	9.490	0.107	0.107	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.821	0.903	11.639	0.329	0.329	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.017	0.001	11.965	0.036	0.036	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.018	-0.002	15.777	-0.036	-0.036	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.017	-0.017	15.202	-0.057	-0.057	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.005	0.014	18.350	0.031	0.031	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.015	0.023	17.317	0.014	0.014	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.741	0.855	19.877	0.510	0.510	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.921	-0.964	21.755	-0.512	-0.512	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.061	-0.060	24.027	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.017	-0.037	20.982	0.010	0.010	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.896	-0.939	24.229	-0.327	-0.327	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.788	-0.878	26.247	-0.410	-0.410	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.014	0.007	22.585	0.010	0.010	0.000	0.000	0.000	0.000
240	A	240	TRP	0	0.026	-0.001	22.680	0.018	0.018	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.046	-0.014	26.692	0.020	0.020	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.027	-0.026	26.081	0.020	0.020	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.019	0.009	24.881	0.010	0.010	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.835	-0.933	26.696	-0.234	-0.234	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.871	0.936	30.274	0.251	0.251	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.003	0.021	25.625	0.015	0.015	0.000	0.000	0.000	0.000
247	A	247	ILE	0	0.000	-0.008	28.792	0.012	0.012	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.053	-0.037	31.451	0.019	0.019	0.000	0.000	0.000	0.000
249	A	249	HIS	0	-0.061	-0.033	34.563	0.015	0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.024	-0.001	31.267	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.802	-0.879	35.779	-0.110	-0.110	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.871	-0.937	37.679	-0.128	-0.128	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.957	-0.977	39.129	-0.093	-0.093	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.099	-0.079	33.966	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.001	0.004	33.344	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.006	0.000	35.062	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.933	0.958	35.546	0.093	0.093	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.013	-0.004	31.214	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.026	0.001	31.497	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.034	-0.013	33.455	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.067	-0.032	31.677	0.007	0.007	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.039	-0.014	26.358	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.038	0.026	30.396	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.833	0.919	26.884	0.199	0.199	0.000	0.000	0.000	0.000
265	A	282	ASP	-1	-0.866	-0.944	29.062	-0.188	-0.188	0.000	0.000	0.000	0.000
266	A	283	ASN	0	-0.040	-0.020	28.283	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	284	LEU	0	0.003	0.004	26.844	0.001	0.001	0.000	0.000	0.000	0.000
268	A	285	GLU	-1	-0.855	-0.905	22.727	-0.376	-0.376	0.000	0.000	0.000	0.000
269	A	286	ILE	0	-0.036	-0.021	20.883	0.028	0.028	0.000	0.000	0.000	0.000
270	A	287	SER	0	-0.015	-0.015	17.783	0.000	0.000	0.000	0.000	0.000	0.000
271	A	288	PRO	0	0.007	0.019	18.492	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	289	ASN	0	-0.015	-0.003	17.853	-0.082	-0.082	0.000	0.000	0.000	0.000
273	A	290	LEU	0	-0.031	-0.001	16.520	-0.052	-0.052	0.000	0.000	0.000	0.000
274	A	291	TRP	0	0.036	0.000	19.197	0.043	0.043	0.000	0.000	0.000	0.000
275	A	292	ALA	0	0.026	-0.009	22.100	-0.018	-0.018	0.000	0.000	0.000	0.000
276	A	293	GLY	0	0.002	0.011	24.078	0.021	0.021	0.000	0.000	0.000	0.000
277	A	294	VAL	0	-0.010	-0.011	21.900	0.014	0.014	0.000	0.000	0.000	0.000
278	A	295	GLY	0	-0.013	-0.001	24.943	0.012	0.012	0.000	0.000	0.000	0.000
279	A	296	LEU	0	-0.079	-0.024	25.570	0.024	0.024	0.000	0.000	0.000	0.000
280	A	297	VAL	0	0.000	0.003	28.331	0.017	0.017	0.000	0.000	0.000	0.000
281	A	298	ARG	1	0.850	0.917	27.757	0.072	0.072	0.000	0.000	0.000	0.000
282	A	299	GLY	0	0.044	0.013	26.644	0.011	0.011	0.000	0.000	0.000	0.000
283	A	300	GLY	0	0.036	0.044	23.663	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	301	ALA	0	-0.044	-0.024	18.848	0.022	0.022	0.000	0.000	0.000	0.000
285	A	302	GLY	0	0.008	-0.003	20.808	0.004	0.004	0.000	0.000	0.000	0.000
286	A	303	THR	0	-0.034	-0.040	18.054	0.011	0.011	0.000	0.000	0.000	0.000
287	A	304	ALA	0	0.015	0.000	18.794	-0.024	-0.024	0.000	0.000	0.000	0.000
288	A	305	LEU	0	-0.010	0.008	12.833	0.006	0.006	0.000	0.000	0.000	0.000
289	A	306	VAL	0	-0.030	-0.011	17.499	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	307	GLY	0	0.065	0.017	19.838	0.015	0.015	0.000	0.000	0.000	0.000
291	A	308	ASP	-1	-0.797	-0.858	19.893	-0.652	-0.652	0.000	0.000	0.000	0.000
292	A	309	GLY	0	0.076	0.029	17.457	-0.055	-0.055	0.000	0.000	0.000	0.000
293	A	310	PRO	0	-0.006	-0.019	15.807	-0.126	-0.126	0.000	0.000	0.000	0.000
294	A	311	THR	0	-0.044	-0.026	15.167	-0.087	-0.087	0.000	0.000	0.000	0.000
295	A	312	VAL	0	-0.008	-0.010	13.901	-0.052	-0.052	0.000	0.000	0.000	0.000
296	A	313	ALA	0	0.042	0.017	11.588	-0.135	-0.135	0.000	0.000	0.000	0.000
297	A	314	ALA	0	-0.029	-0.001	10.367	-0.326	-0.326	0.000	0.000	0.000	0.000
298	A	315	ARG	1	0.831	0.888	10.708	0.581	0.581	0.000	0.000	0.000	0.000
299	A	316	ILE	0	0.008	0.003	7.417	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	317	ASN	0	-0.027	-0.032	6.109	-1.068	-1.068	0.000	0.000	0.000	0.000
301	A	318	GLU	-1	-0.893	-0.923	6.113	-1.111	-1.111	0.000	0.000	0.000	0.000
302	A	319	TYR	0	-0.002	-0.043	7.723	0.154	0.154	0.000	0.000	0.000	0.000
303	A	320	ALA	0	0.001	0.005	2.496	0.058	0.413	0.457	-0.174	-0.639	0.000
304	A	321	ALA	0	-0.024	-0.006	2.602	-2.851	-1.544	0.832	-0.869	-1.270	-0.013
305	A	322	LEU	0	-0.039	-0.011	4.501	0.920	1.004	-0.001	-0.001	-0.081	0.000
306	A	323	GLY	0	-0.046	-0.029	3.625	0.494	0.795	0.024	-0.077	-0.248	0.000
307	A	324	ILE	0	-0.070	-0.014	4.317	1.178	1.492	0.003	-0.032	-0.284	0.000
308	A	325	ASP	-1	-0.712	-0.824	3.361	-2.001	-0.953	0.068	-0.399	-0.717	-0.002
309	A	326	SER	0	-0.051	-0.047	4.571	-1.077	-1.048	0.000	-0.014	-0.014	0.000
310	A	327	PHE	0	0.031	0.007	4.889	0.376	0.376	0.000	0.000	0.000	0.000
311	A	328	VAL	0	-0.023	-0.007	9.937	0.003	0.003	0.000	0.000	0.000	0.000
312	A	329	LEU	0	0.044	0.033	12.031	0.085	0.085	0.000	0.000	0.000	0.000
313	A	330	SER	0	-0.027	-0.018	15.373	0.084	0.084	0.000	0.000	0.000	0.000
314	A	331	GLY	0	0.042	0.014	19.188	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	332	TYR	0	-0.037	0.001	21.958	0.019	0.019	0.000	0.000	0.000	0.000
316	A	333	PRO	0	0.024	0.009	25.816	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	334	HIS	0	-0.026	-0.047	22.419	-0.045	-0.045	0.000	0.000	0.000	0.000
318	A	335	LEU	0	0.008	0.022	23.650	-0.030	-0.030	0.000	0.000	0.000	0.000
319	A	336	GLU	-1	-0.729	-0.850	24.577	-0.351	-0.351	0.000	0.000	0.000	0.000
320	A	337	GLU	-1	-0.757	-0.838	21.912	-0.509	-0.509	0.000	0.000	0.000	0.000
321	A	338	ALA	0	0.028	0.030	19.967	-0.067	-0.067	0.000	0.000	0.000	0.000
322	A	339	TYR	0	0.015	0.005	19.932	-0.072	-0.072	0.000	0.000	0.000	0.000
323	A	340	ARG	1	0.863	0.924	21.047	0.413	0.413	0.000	0.000	0.000	0.000
324	A	341	VAL	0	0.000	-0.004	15.184	-0.054	-0.054	0.000	0.000	0.000	0.000
325	A	342	GLY	0	0.031	0.011	16.573	-0.125	-0.125	0.000	0.000	0.000	0.000
326	A	343	GLU	-1	-0.947	-0.980	18.036	-0.602	-0.602	0.000	0.000	0.000	0.000
327	A	344	LEU	0	-0.029	-0.016	19.323	0.007	0.007	0.000	0.000	0.000	0.000
328	A	345	LEU	0	-0.054	-0.022	12.896	-0.019	-0.019	0.000	0.000	0.000	0.000
329	A	346	PHE	0	0.030	0.002	13.129	-0.236	-0.236	0.000	0.000	0.000	0.000
330	A	347	PRO	0	-0.043	-0.020	13.364	-0.206	-0.206	0.000	0.000	0.000	0.000
331	A	348	LEU	0	-0.067	-0.017	13.725	0.049	0.049	0.000	0.000	0.000	0.000
332	A	349	LEU	0	-0.017	-0.014	8.209	-0.173	-0.173	0.000	0.000	0.000	0.000
333	A	350	ASP	-1	-0.845	-0.885	4.410	-6.560	-6.343	-0.001	-0.042	-0.174	0.000
334	A	351	VAL	0	0.009	0.005	6.646	-1.120	-1.120	0.000	0.000	0.000	0.000
335	A	352	ALA	0	-0.005	-0.005	6.303	0.209	0.209	0.000	0.000	0.000	0.000
336	A	353	ILE	0	-0.039	-0.019	8.113	0.477	0.477	0.000	0.000	0.000	0.000
337	A	354	PRO	0	-0.035	-0.001	11.594	0.113	0.113	0.000	0.000	0.000	0.000
338	A	355	GLU	-1	-0.874	-0.945	13.257	-0.357	-0.357	0.000	0.000	0.000	0.000
339	A	356	ILE	0	-0.031	-0.017	15.753	0.024	0.024	0.000	0.000	0.000	0.000
340	A	357	PRO	0	-0.039	-0.011	18.450	0.037	0.037	0.000	0.000	0.000	0.000
341	A	358	GLN	0	-0.007	-0.003	20.288	0.012	0.012	0.000	0.000	0.000	0.000
342	A	359	PRO	0	-0.002	-0.001	23.184	0.017	0.017	0.000	0.000	0.000	0.000
343	A	360	GLN	0	-0.004	-0.003	23.505	0.029	0.029	0.000	0.000	0.000	0.000
344	A	361	PRO	0	-0.027	-0.002	27.400	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	362	LEU	0	-0.015	-0.007	30.290	0.007	0.007	0.000	0.000	0.000	0.000

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