FMO DATABASE

FMODB ID: ZVGVN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5349806.644556
FMO2-HF: Nuclear repulsion	5219067.982826
FMO2-HF: Total energy	-130738.66173
FMO2-MP2: Total energy	-131128.74396

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.
-11.355	-5.903	0.547	-1.667	-4.328	-0.004

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 : -0.066 / q_NPA : -0.054

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	-0.040	-0.027	2.722	-0.103	2.013	0.190	-0.639	-1.667	0.002
4	A	4	ASN	0	-0.018	-0.006	4.928	0.435	0.519	-0.001	-0.008	-0.074	0.000
5	A	5	MET	0	0.025	0.024	8.095	0.130	0.130	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.015	-0.013	10.470	0.145	0.145	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.027	0.012	13.960	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.036	-0.026	17.430	0.051	0.051	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.015	0.007	20.541	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.012	-0.002	24.001	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.007	-0.018	26.622	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.035	0.016	26.596	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.006	0.012	30.459	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.756	-0.840	28.091	-0.122	-0.122	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.029	0.009	29.787	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.067	-0.037	29.901	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.034	-0.005	31.369	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.005	0.007	28.103	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.014	-0.020	32.127	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.020	0.017	35.076	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.926	-0.955	36.168	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.912	-0.950	38.475	-0.072	-0.072	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	-0.014	36.277	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.068	-0.032	34.403	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.783	0.834	29.802	0.112	0.112	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.007	0.008	33.879	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.014	-0.015	30.591	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.811	-0.894	33.330	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.020	-0.028	31.182	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.058	0.029	31.680	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.026	-0.053	28.545	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.016	-0.005	27.590	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.007	-0.020	27.101	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.022	-0.011	27.310	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.009	0.001	23.017	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.004	0.006	22.821	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.017	-0.029	22.567	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.015	0.009	23.242	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.014	-0.007	18.547	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.775	-0.904	18.381	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.893	0.940	19.346	0.197	0.197	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.041	-0.018	18.192	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.030	-0.001	15.282	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.038	-0.015	13.636	-0.079	-0.079	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.002	-0.005	10.858	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.010	-0.021	13.323	0.095	0.095	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.034	0.004	16.171	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.023	-0.007	17.901	0.039	0.039	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.032	-0.008	19.399	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.015	-0.003	23.134	0.025	0.025	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.016	-0.003	24.815	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.042	0.014	27.495	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.929	0.968	30.811	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.028	-0.012	31.674	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.056	0.002	29.209	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.895	-0.937	31.405	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.902	-0.972	30.324	0.063	0.063	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.051	0.005	25.506	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.034	-0.015	26.428	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.010	-0.007	28.162	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.043	0.039	26.964	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.012	0.002	24.600	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.005	-0.007	26.168	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.092	-0.043	28.694	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.009	0.006	25.911	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.039	-0.009	25.714	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.032	-0.023	26.646	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.030	0.014	27.730	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.014	0.021	22.586	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.050	-0.034	22.527	0.028	0.028	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.862	0.928	15.988	0.200	0.200	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.071	0.004	17.257	0.023	0.023	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.919	0.971	13.651	-0.288	-0.288	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.010	0.002	18.039	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.021	0.003	15.415	0.031	0.031	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.036	0.012	18.960	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.017	-0.002	22.107	0.025	0.025	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.002	0.003	23.437	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.887	0.945	25.444	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.008	-0.015	27.079	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.019	0.004	29.967	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.004	0.033	32.348	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.005	0.003	30.959	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.039	0.022	33.370	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.056	0.016	30.816	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.025	-0.014	30.844	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.039	-0.023	32.756	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.095	0.048	28.580	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.030	0.030	27.893	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.966	0.965	28.680	-0.103	-0.103	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.039	-0.016	29.743	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.036	0.028	24.929	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.013	-0.002	25.789	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.059	-0.029	27.383	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.034	0.027	23.913	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.702	-0.843	21.474	0.237	0.237	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.870	0.934	24.198	-0.147	-0.147	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.027	-0.006	26.755	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.026	-0.009	23.249	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.014	-0.011	23.035	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.004	-0.004	20.397	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.789	0.878	18.540	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.006	0.017	19.601	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.004	0.000	14.663	0.045	0.045	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.025	0.012	18.274	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.039	0.026	18.477	0.062	0.062	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.005	0.017	19.830	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.006	-0.008	22.033	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.022	-0.013	24.610	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.001	-0.004	27.288	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.014	-0.030	29.303	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.827	-0.916	31.277	0.032	0.032	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.002	-0.012	34.287	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.025	0.019	37.305	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.861	-0.940	32.540	0.051	0.051	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.032	-0.027	32.758	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.019	0.020	36.603	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.089	-0.038	39.467	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.930	-0.965	35.554	0.055	0.055	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.050	-0.013	38.786	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.087	-0.044	35.325	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.020	-0.027	38.586	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.016	0.013	34.956	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.771	-0.850	36.777	0.090	0.090	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.044	-0.057	33.217	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.027	-0.017	32.388	0.011	0.011	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.790	-0.908	32.877	0.098	0.098	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.839	0.936	31.437	-0.080	-0.080	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.001	-0.028	25.377	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.896	-0.943	29.295	0.133	0.133	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.043	0.013	31.527	0.009	0.009	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.011	0.002	26.847	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.028	0.039	26.887	0.015	0.015	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.793	-0.911	27.965	0.148	0.148	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.015	-0.001	27.122	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.006	-0.031	23.206	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.023	0.027	25.844	0.020	0.020	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.018	-0.023	27.662	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.029	-0.006	21.683	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.921	0.944	21.491	-0.350	-0.350	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.935	0.987	25.176	-0.193	-0.193	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.045	-0.006	28.077	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.052	-0.025	23.586	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.033	0.000	23.453	0.042	0.042	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.875	0.927	26.711	-0.193	-0.193	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.872	-0.927	29.198	0.216	0.216	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.068	-0.036	32.046	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.037	-0.028	31.866	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.852	-0.905	35.186	0.116	0.116	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.095	-0.066	32.847	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.016	-0.006	36.953	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.013	0.018	36.475	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.885	0.954	35.226	-0.138	-0.138	0.000	0.000	0.000	0.000
154	A	154	HIS	0	0.014	-0.007	35.125	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.040	-0.003	32.775	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.029	-0.007	36.235	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.056	-0.011	35.421	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.980	0.972	38.630	-0.090	-0.090	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.003	0.001	39.462	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.061	-0.016	35.413	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	LYS	1	1.006	0.988	34.422	-0.115	-0.115	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.002	0.022	29.219	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.026	-0.024	33.434	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.029	-0.012	31.558	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.019	-0.005	27.663	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.028	0.014	23.875	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.030	-0.016	21.455	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.072	-0.065	16.607	0.072	0.072	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.001	0.008	18.824	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.045	-0.027	17.763	0.048	0.048	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.038	0.015	19.369	-0.049	-0.049	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.047	-0.008	18.937	0.037	0.037	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.006	0.015	14.246	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.013	-0.005	16.402	-0.060	-0.060	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.024	-0.028	11.932	0.087	0.087	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.036	0.001	16.326	-0.048	-0.048	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.064	0.052	16.895	0.049	0.049	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.016	-0.005	18.727	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.068	0.017	20.243	0.035	0.035	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.003	0.019	21.707	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.792	-0.915	23.466	0.230	0.230	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.005	0.000	24.328	0.020	0.020	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.025	-0.008	22.656	0.012	0.012	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.007	-0.026	19.166	0.044	0.044	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.881	-0.934	20.202	0.341	0.341	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.008	0.009	22.493	0.016	0.016	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.013	-0.020	17.402	0.020	0.020	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.009	-0.006	17.908	0.045	0.045	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.943	-0.963	18.962	0.309	0.309	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.045	-0.031	20.554	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.062	0.012	15.846	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.840	-0.917	13.517	0.599	0.599	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.059	-0.019	9.254	0.145	0.145	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.000	-0.032	12.412	-0.115	-0.115	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.040	-0.042	12.670	0.069	0.069	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.012	-0.005	12.975	-0.055	-0.055	0.000	0.000	0.000	0.000
197	A	197	TRP	0	0.063	0.037	15.214	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.048	0.019	15.393	0.023	0.023	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.825	-0.896	15.987	0.052	0.052	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.059	0.043	15.634	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.076	0.039	12.138	0.071	0.071	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.886	-0.953	13.212	-0.070	-0.070	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.017	-0.003	15.575	0.051	0.051	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.058	-0.010	11.480	0.060	0.060	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.918	0.969	11.878	0.052	0.052	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.931	-0.965	12.870	0.212	0.212	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.854	0.923	15.506	-0.113	-0.113	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.003	0.007	9.180	0.049	0.049	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.951	-0.986	13.145	0.381	0.381	0.000	0.000	0.000	0.000
210	A	210	GLN	0	0.014	0.021	14.676	0.015	0.015	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.019	0.006	14.987	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.913	0.966	8.122	-1.394	-1.394	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.008	0.004	14.444	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.873	0.933	17.843	-0.289	-0.289	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.018	-0.008	15.810	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.026	0.010	17.246	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.054	-0.006	18.599	-0.027	-0.027	0.000	0.000	0.000	0.000
218	A	218	HIS	1	0.810	0.910	20.941	-0.378	-0.378	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.045	-0.019	20.443	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.797	0.890	16.993	-0.516	-0.516	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.964	0.981	9.904	-1.462	-1.462	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.025	-0.005	12.314	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.844	0.916	6.662	-0.845	-0.845	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.028	-0.001	7.789	-0.288	-0.288	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.035	0.014	7.977	0.145	0.145	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.012	0.024	10.330	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.832	0.907	12.524	0.015	0.015	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.017	-0.012	12.826	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.022	0.011	16.538	-0.032	-0.032	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.011	-0.018	15.670	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.011	0.026	18.922	0.020	0.020	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.029	0.025	17.568	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.813	0.901	20.245	0.308	0.308	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.882	-0.950	21.834	-0.343	-0.343	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.002	0.001	23.288	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.026	-0.046	21.006	0.013	0.013	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.856	-0.914	24.190	-0.220	-0.220	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.907	-0.953	26.513	-0.249	-0.249	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.034	-0.007	22.795	0.011	0.011	0.000	0.000	0.000	0.000
240	A	240	TRP	0	0.073	0.008	22.754	0.020	0.020	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.023	0.005	26.640	0.012	0.012	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.057	-0.042	26.270	0.017	0.017	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.008	-0.001	25.652	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.927	-0.968	27.418	-0.133	-0.133	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.881	0.944	30.876	0.145	0.145	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.012	0.034	26.609	0.012	0.012	0.000	0.000	0.000	0.000
247	A	247	ILE	0	0.008	-0.011	29.802	0.011	0.011	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.036	-0.044	32.428	0.009	0.009	0.000	0.000	0.000	0.000
249	A	249	HIS	0	-0.048	-0.015	35.626	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.032	-0.002	32.343	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.896	-0.942	36.801	-0.044	-0.044	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.859	-0.941	38.758	-0.062	-0.062	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.933	-0.961	40.296	-0.041	-0.041	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.054	-0.027	34.884	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.008	0.000	34.347	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.021	0.014	35.866	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.939	0.957	36.308	0.025	0.025	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.021	-0.012	31.958	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.023	0.003	31.906	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.007	0.001	34.403	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.073	-0.032	32.465	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.088	-0.027	26.522	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.057	0.032	31.285	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.883	0.940	27.468	0.110	0.110	0.000	0.000	0.000	0.000
265	A	282	ASP	-1	-0.877	-0.945	28.876	-0.122	-0.122	0.000	0.000	0.000	0.000
266	A	283	ASN	0	-0.012	-0.004	28.430	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	284	LEU	0	-0.022	-0.022	27.216	0.006	0.006	0.000	0.000	0.000	0.000
268	A	285	GLU	-1	-0.813	-0.892	22.941	-0.238	-0.238	0.000	0.000	0.000	0.000
269	A	286	ILE	0	-0.081	-0.035	20.616	0.006	0.006	0.000	0.000	0.000	0.000
270	A	287	SER	0	-0.004	-0.016	18.067	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	288	PRO	0	-0.005	0.015	18.126	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	289	ASN	0	-0.026	-0.017	18.091	-0.063	-0.063	0.000	0.000	0.000	0.000
273	A	290	LEU	0	-0.009	0.006	16.860	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	291	TRP	0	0.073	0.025	19.643	0.029	0.029	0.000	0.000	0.000	0.000
275	A	292	ALA	0	-0.011	-0.023	23.118	0.002	0.002	0.000	0.000	0.000	0.000
276	A	293	GLY	0	0.004	0.004	24.819	0.015	0.015	0.000	0.000	0.000	0.000
277	A	294	VAL	0	-0.031	-0.017	22.832	0.008	0.008	0.000	0.000	0.000	0.000
278	A	295	GLY	0	-0.002	0.006	26.223	0.010	0.010	0.000	0.000	0.000	0.000
279	A	296	LEU	0	-0.084	-0.030	27.058	0.014	0.014	0.000	0.000	0.000	0.000
280	A	297	VAL	0	0.025	0.022	29.793	0.007	0.007	0.000	0.000	0.000	0.000
281	A	298	ARG	1	0.929	0.967	28.539	-0.024	-0.024	0.000	0.000	0.000	0.000
282	A	299	GLY	0	0.045	0.006	27.821	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	300	GLY	0	0.006	0.010	24.447	0.001	0.001	0.000	0.000	0.000	0.000
284	A	301	ALA	0	-0.050	-0.025	19.998	0.018	0.018	0.000	0.000	0.000	0.000
285	A	302	GLY	0	0.018	0.009	21.621	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	303	THR	0	-0.042	-0.038	18.781	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	304	ALA	0	0.031	-0.007	19.465	0.000	0.000	0.000	0.000	0.000	0.000
288	A	305	LEU	0	-0.015	0.015	13.225	0.000	0.000	0.000	0.000	0.000	0.000
289	A	306	VAL	0	-0.009	0.008	17.895	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	307	GLY	0	0.056	0.016	19.799	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	308	ASP	-1	-0.812	-0.894	19.296	-0.495	-0.495	0.000	0.000	0.000	0.000
292	A	309	GLY	0	0.075	0.024	17.056	-0.037	-0.037	0.000	0.000	0.000	0.000
293	A	310	PRO	0	0.023	-0.008	15.007	-0.100	-0.100	0.000	0.000	0.000	0.000
294	A	311	THR	0	-0.008	-0.001	14.327	-0.085	-0.085	0.000	0.000	0.000	0.000
295	A	312	VAL	0	0.002	-0.001	13.927	-0.023	-0.023	0.000	0.000	0.000	0.000
296	A	313	ALA	0	0.038	0.006	11.209	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	314	ALA	0	-0.049	-0.018	9.849	-0.265	-0.265	0.000	0.000	0.000	0.000
298	A	315	ARG	1	0.862	0.921	10.382	0.446	0.446	0.000	0.000	0.000	0.000
299	A	316	ILE	0	0.014	0.005	7.780	0.071	0.071	0.000	0.000	0.000	0.000
300	A	317	ASN	0	0.004	-0.011	5.893	-0.547	-0.547	0.000	0.000	0.000	0.000
301	A	318	GLU	-1	-0.954	-0.971	5.688	-0.808	-0.808	0.000	0.000	0.000	0.000
302	A	319	TYR	0	0.007	-0.046	7.612	0.167	0.167	0.000	0.000	0.000	0.000
303	A	320	ALA	0	0.012	0.015	3.038	0.043	0.534	0.107	-0.104	-0.494	0.000
304	A	321	ALA	0	-0.045	-0.011	3.274	-0.360	1.131	0.191	-0.648	-1.033	-0.006
305	A	322	LEU	0	-0.046	-0.014	4.201	0.578	0.651	-0.001	0.000	-0.071	0.000
306	A	323	GLY	0	-0.082	-0.057	4.390	-0.099	0.083	0.008	-0.046	-0.144	0.000
307	A	324	ILE	0	-0.075	-0.014	5.281	0.060	0.210	0.000	-0.020	-0.130	0.000
308	A	325	ASP	-1	-0.750	-0.863	3.241	1.102	1.817	0.055	-0.167	-0.603	0.000
309	A	326	SER	0	-0.038	-0.033	4.513	-1.012	-0.981	-0.001	-0.011	-0.019	0.000
310	A	327	PHE	0	0.052	0.014	5.675	0.138	0.138	0.000	0.000	0.000	0.000
311	A	328	VAL	0	-0.037	-0.012	10.597	-0.059	-0.059	0.000	0.000	0.000	0.000
312	A	329	LEU	0	0.030	0.008	12.865	0.026	0.026	0.000	0.000	0.000	0.000
313	A	330	SER	0	-0.040	-0.016	16.041	0.052	0.052	0.000	0.000	0.000	0.000
314	A	331	GLY	0	0.042	0.019	19.782	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	332	TYR	0	-0.040	0.020	22.539	0.015	0.015	0.000	0.000	0.000	0.000
316	A	333	PRO	0	0.028	-0.001	26.345	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	334	HIS	0	0.006	-0.041	22.502	-0.018	-0.018	0.000	0.000	0.000	0.000
318	A	335	LEU	0	-0.008	0.016	23.615	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	336	GLU	-1	-0.730	-0.858	24.601	-0.164	-0.164	0.000	0.000	0.000	0.000
320	A	337	GLU	-1	-0.794	-0.900	22.070	-0.296	-0.296	0.000	0.000	0.000	0.000
321	A	338	ALA	0	0.006	0.026	19.827	-0.041	-0.041	0.000	0.000	0.000	0.000
322	A	339	TYR	0	0.029	0.005	19.523	-0.043	-0.043	0.000	0.000	0.000	0.000
323	A	340	ARG	1	0.893	0.966	20.967	0.241	0.241	0.000	0.000	0.000	0.000
324	A	341	VAL	0	0.005	-0.004	15.510	-0.046	-0.046	0.000	0.000	0.000	0.000
325	A	342	GLY	0	0.021	0.005	16.254	-0.088	-0.088	0.000	0.000	0.000	0.000
326	A	343	GLU	-1	-0.963	-0.990	17.214	-0.376	-0.376	0.000	0.000	0.000	0.000
327	A	344	LEU	0	-0.040	-0.022	18.853	-0.026	-0.026	0.000	0.000	0.000	0.000
328	A	345	LEU	0	-0.051	-0.022	12.791	-0.043	-0.043	0.000	0.000	0.000	0.000
329	A	346	PHE	0	-0.012	-0.009	12.464	-0.176	-0.176	0.000	0.000	0.000	0.000
330	A	347	PRO	0	-0.023	-0.007	12.563	-0.183	-0.183	0.000	0.000	0.000	0.000
331	A	348	LEU	0	-0.062	-0.014	12.948	-0.032	-0.032	0.000	0.000	0.000	0.000
332	A	349	LEU	0	-0.045	-0.016	7.785	-0.175	-0.175	0.000	0.000	0.000	0.000
333	A	350	ASP	-1	-0.881	-0.915	4.575	-4.873	-4.754	-0.001	-0.024	-0.093	0.000
334	A	351	VAL	0	-0.010	-0.008	6.134	-1.044	-1.044	0.000	0.000	0.000	0.000
335	A	352	ALA	0	-0.004	0.000	6.269	0.227	0.227	0.000	0.000	0.000	0.000
336	A	353	ILE	0	-0.018	-0.020	8.062	0.148	0.148	0.000	0.000	0.000	0.000
337	A	354	PRO	0	-0.031	-0.009	11.571	0.171	0.171	0.000	0.000	0.000	0.000
338	A	355	GLU	-1	-0.904	-0.952	13.232	0.150	0.150	0.000	0.000	0.000	0.000
339	A	356	ILE	0	-0.040	-0.021	15.916	0.006	0.006	0.000	0.000	0.000	0.000
340	A	357	PRO	0	-0.042	-0.008	18.432	0.020	0.020	0.000	0.000	0.000	0.000
341	A	358	GLN	0	0.023	0.003	20.157	-0.031	-0.031	0.000	0.000	0.000	0.000
342	A	359	PRO	0	-0.004	-0.006	23.120	0.012	0.012	0.000	0.000	0.000	0.000
343	A	360	GLN	0	-0.001	0.010	23.145	0.012	0.012	0.000	0.000	0.000	0.000
344	A	361	PRO	0	-0.014	0.000	27.022	-0.015	-0.015	0.000	0.000	0.000	0.000
345	A	362	LEU	0	-0.011	-0.007	29.919	0.000	0.000	0.000	0.000	0.000	0.000

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