FMO DATABASE

FMODB ID: R8QM8

Calculation Name: 1WIW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WIW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIM3

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3800836.84178
FMO2-HF: Nuclear repulsion	3694143.583651
FMO2-HF: Total energy	-106693.258129
FMO2-MP2: Total energy	-107010.961738

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.
-8.234	-2.165	3.941	-3.148	-6.86	-0.017

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 : -0.007

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	ASP	-1	-0.770	-0.866	2.903	-8.532	-4.962	0.468	-1.960	-2.078	-0.010
4	A	4	LEU	0	0.042	0.029	4.636	0.781	0.929	-0.001	-0.011	-0.136	0.000
5	A	5	ASP	-1	-0.796	-0.857	7.056	-0.386	-0.386	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.801	0.902	7.268	1.604	1.604	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.915	-0.958	10.275	-0.261	-0.261	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.888	-0.970	10.989	-0.649	-0.649	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.070	-0.056	7.164	0.166	0.166	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.003	-0.019	10.200	0.158	0.158	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.041	-0.013	13.285	0.075	0.075	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.023	-0.006	11.596	0.047	0.047	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.766	-0.860	14.507	-0.070	-0.070	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.791	0.874	16.885	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.039	-0.012	20.025	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.016	0.020	20.364	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.008	-0.009	18.677	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.054	0.024	17.259	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.041	-0.025	19.150	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.787	-0.841	22.866	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.021	0.002	17.843	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.840	0.921	21.708	0.112	0.112	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.822	-0.888	22.950	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.004	0.026	25.211	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.013	0.021	27.256	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.023	0.013	29.751	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.064	-0.040	30.211	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.025	-0.002	32.787	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.015	-0.002	34.753	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.009	-0.005	38.481	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.006	0.007	41.154	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.004	0.010	44.525	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.832	-0.882	47.468	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.012	-0.006	48.412	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.010	-0.001	45.455	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.003	0.017	49.942	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.030	0.037	51.213	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.014	-0.014	50.847	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.025	-0.033	46.102	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.017	0.021	45.320	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.029	-0.025	40.549	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.069	0.055	40.026	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.044	-0.031	37.073	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.013	0.001	35.256	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.056	0.023	31.172	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.849	-0.916	28.638	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.034	0.007	30.700	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.072	-0.019	32.328	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.034	0.001	28.257	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.014	0.009	31.789	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.035	0.018	33.874	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.009	0.024	33.246	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.049	-0.025	30.854	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.016	-0.021	34.670	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.018	-0.005	38.016	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.044	-0.010	39.938	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.019	0.000	42.130	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.855	-0.937	41.899	0.014	0.014	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.002	0.007	43.400	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.017	-0.014	47.025	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.959	-0.974	50.319	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.947	-0.979	53.229	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.008	0.010	52.484	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.073	-0.055	47.476	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.012	0.011	45.745	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.000	-0.008	42.245	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.029	0.011	41.920	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.006	0.002	36.893	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.787	-0.868	36.935	0.013	0.013	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.031	0.011	33.623	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.001	-0.012	31.119	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.052	-0.076	24.048	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.778	-0.848	29.830	0.024	0.024	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.044	-0.029	29.376	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.001	0.002	32.563	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.834	-0.920	33.112	0.027	0.027	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.036	-0.020	36.307	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.070	0.039	37.799	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.036	-0.022	39.813	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.074	-0.036	42.623	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.008	0.019	43.325	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.062	-0.037	44.710	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.073	0.037	45.671	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.095	-0.047	49.027	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.964	-0.971	51.527	0.010	0.010	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.055	0.004	50.492	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.055	0.027	53.134	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.822	0.901	56.221	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.016	0.033	51.252	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.725	0.814	49.735	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.017	0.007	47.128	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.021	0.001	44.491	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.812	0.895	42.703	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.026	0.002	38.157	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.029	0.008	36.814	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.001	0.008	34.160	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.796	0.879	36.209	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.016	-0.020	39.243	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.017	0.006	41.947	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.107	-0.034	40.317	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.831	-0.908	43.507	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.024	-0.012	40.130	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	HIS	0	-0.040	-0.026	36.464	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.028	-0.022	33.193	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.013	-0.004	32.049	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.022	0.002	29.435	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.006	-0.030	25.760	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.007	0.007	21.904	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.019	0.002	21.623	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.001	-0.004	25.554	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.003	0.001	27.159	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.041	-0.042	28.353	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.797	0.872	28.003	0.025	0.025	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.022	0.010	32.140	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.012	0.006	32.260	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.888	0.958	33.863	0.022	0.022	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.006	-0.002	35.742	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.033	0.021	38.092	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.021	-0.004	35.949	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.021	-0.014	38.897	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.053	-0.026	41.796	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.051	-0.038	42.498	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.020	0.011	45.007	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.851	0.913	39.384	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.821	-0.916	40.242	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.866	-0.915	39.997	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.015	-0.009	36.652	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.020	0.029	34.673	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.835	0.898	35.155	0.013	0.013	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.012	-0.006	34.633	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.001	-0.005	30.618	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.787	-0.882	30.387	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.969	-0.982	30.341	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.012	0.006	28.464	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.012	-0.008	25.704	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.034	-0.011	25.355	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.839	-0.899	25.971	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.767	-0.823	21.513	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.889	0.932	21.295	0.067	0.067	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.749	0.850	20.728	0.050	0.050	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.831	0.894	18.528	0.047	0.047	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.001	0.004	16.383	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.071	0.065	16.167	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.009	-0.005	13.864	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.892	-0.957	13.620	-0.279	-0.279	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.049	0.000	15.104	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.038	0.027	11.558	-0.042	-0.042	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.001	-0.036	6.126	0.104	0.104	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.963	-0.979	9.473	0.054	0.054	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.977	-0.991	11.488	-0.146	-0.146	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.038	-0.002	12.193	0.062	0.062	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.003	-0.012	12.440	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.005	0.011	13.795	0.044	0.044	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.782	0.879	8.833	0.563	0.563	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.011	0.015	8.921	0.120	0.120	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.010	-0.005	9.610	0.168	0.168	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.014	0.003	9.027	0.048	0.048	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.005	-0.044	2.235	-0.818	0.265	2.772	-0.827	-3.028	-0.004
159	A	159	THR	0	-0.069	-0.022	6.293	0.189	0.189	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.044	-0.039	9.067	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.022	0.000	2.533	-1.087	-0.396	0.696	-0.288	-1.098	-0.003
162	A	162	GLU	-1	-0.999	-1.004	4.792	-0.835	-0.610	-0.001	-0.009	-0.215	0.000
163	A	163	ARG	1	0.788	0.902	7.968	-0.457	-0.457	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.040	-0.013	11.371	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.011	-0.012	13.456	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.003	0.001	15.680	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.029	0.011	16.531	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.040	-0.078	20.895	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.018	0.000	24.174	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.005	0.006	26.359	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.026	0.002	27.571	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.022	-0.045	30.073	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.816	0.892	28.104	-0.044	-0.044	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.033	0.016	28.296	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.031	-0.012	24.537	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.723	-0.822	23.774	0.048	0.048	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.067	0.042	23.543	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.015	0.005	24.920	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.001	-0.007	19.351	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.023	-0.016	20.064	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.043	-0.029	20.739	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.018	-0.008	19.505	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.010	-0.010	13.074	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.004	0.017	16.994	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.728	0.825	19.133	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.009	0.003	16.172	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.011	-0.006	13.189	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.762	0.904	13.448	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.011	-0.021	12.908	0.031	0.031	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.030	-0.016	15.232	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.042	0.005	16.026	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.019	0.007	18.222	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.021	0.009	21.120	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.010	0.020	24.028	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.028	0.018	26.711	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.036	0.000	30.494	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.007	0.014	32.944	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.017	0.003	28.152	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.042	0.013	29.050	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.921	-0.960	30.674	0.044	0.044	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.003	-0.016	24.898	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.003	-0.013	24.477	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.017	0.009	27.470	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.004	-0.011	30.296	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.032	-0.007	27.878	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.004	-0.007	22.796	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.833	-0.900	26.365	0.072	0.072	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.063	-0.028	29.541	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.780	0.864	24.299	-0.092	-0.092	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.009	0.004	24.695	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.774	-0.865	21.260	0.101	0.101	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.080	-0.042	20.024	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.052	0.024	19.854	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.888	-0.942	16.550	0.156	0.156	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.024	-0.009	13.990	0.020	0.020	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.035	-0.014	14.196	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.047	0.017	12.668	0.022	0.022	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.017	0.002	14.789	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.006	-0.015	15.920	0.009	0.009	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.012	0.005	18.614	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.016	-0.016	19.868	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.027	0.003	23.077	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.051	-0.021	25.909	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.041	0.004	28.946	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.930	-0.967	30.574	0.028	0.028	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.837	-0.896	30.257	0.039	0.039	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.026	0.017	26.292	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.000	0.004	26.630	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.034	0.013	28.318	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.003	-0.009	25.524	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.803	0.912	21.421	-0.088	-0.088	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.971	-0.976	24.947	0.056	0.056	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.059	-0.024	26.990	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.018	-0.003	21.866	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.887	-0.954	20.902	0.116	0.116	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.070	-0.028	21.741	0.007	0.007	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.767	0.860	22.556	-0.079	-0.079	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.030	-0.022	17.828	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.835	-0.878	12.564	0.334	0.334	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.003	0.008	12.572	0.033	0.033	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.023	-0.017	14.682	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.009	0.009	15.377	0.014	0.014	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.833	-0.904	17.504	0.073	0.073	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.007	-0.006	18.213	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.021	-0.017	20.829	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.038	0.026	23.726	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.012	-0.024	24.638	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.065	0.009	27.337	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.006	0.005	30.722	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.020	-0.021	33.752	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.983	0.996	32.810	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.024	0.014	31.899	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.002	0.014	31.304	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.051	-0.027	28.586	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.011	0.001	27.145	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	MET	0	0.011	0.011	26.634	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.019	0.011	25.289	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.040	-0.013	22.678	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	TRP	0	0.004	0.004	21.665	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.015	-0.021	21.763	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.826	0.890	17.856	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	MET	0	-0.010	0.015	15.930	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.019	0.017	17.204	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	TRP	0	0.027	-0.004	15.842	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.031	-0.030	12.609	-0.026	-0.026	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.012	0.000	12.593	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.034	-0.061	13.673	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.022	-0.045	9.749	-0.039	-0.039	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.016	0.013	8.061	-0.107	-0.107	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.005	0.008	9.232	0.033	0.033	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.011	0.000	9.666	0.082	0.082	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.019	-0.001	3.509	-0.350	-0.057	0.008	-0.052	-0.249	0.000
273	A	273	TYR	0	0.051	0.022	5.192	0.444	0.503	-0.001	-0.001	-0.056	0.000
274	A	274	GLY	0	-0.066	-0.014	7.403	0.338	0.338	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.050	-0.023	9.270	0.023	0.023	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.756	-0.866	12.676	-0.044	-0.044	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.021	0.009	14.278	0.012	0.012	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.005	0.013	16.471	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.765	-0.838	19.966	0.034	0.034	0.000	0.000	0.000	0.000
280	A	280	HIS	0	-0.016	-0.015	19.979	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.089	0.047	23.610	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.065	-0.041	26.617	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.039	-0.021	29.138	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.993	-0.976	26.850	0.037	0.037	0.000	0.000	0.000	0.000

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