FMO DATABASE

FMODB ID: 6GNQZ

Calculation Name: 1A1S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A1S

Chain ID: A

ChEMBL ID:

UniProt ID: Q51742

Base Structure: X-ray

Registration Date: 2023-09-27

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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4760629.721943
FMO2-HF: Nuclear repulsion	4637561.048888
FMO2-HF: Total energy	-123068.673055
FMO2-MP2: Total energy	-123425.978345

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:VAL)

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

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.
-17.823	-13.753	13.359	-8.223	-9.205	-0.068

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : 0.003

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	SER	0	-0.040	-0.026	3.878	-0.237	2.112	-0.015	-1.233	-1.100	0.006
4	A	4	LEU	0	0.038	0.008	6.371	-0.086	-0.086	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.014	0.000	8.960	0.122	0.122	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.028	-0.014	11.546	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.762	0.861	9.879	0.762	0.762	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.804	-0.892	14.095	-0.150	-0.150	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.036	-0.015	13.464	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.047	0.018	16.402	0.039	0.039	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.045	-0.019	18.114	0.031	0.031	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.036	0.004	12.405	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.074	0.043	14.678	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.895	-0.956	15.522	-0.304	-0.304	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.041	-0.044	9.573	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.028	0.009	7.557	0.110	0.110	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.088	0.026	8.793	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.854	-0.924	1.860	-15.793	-17.460	9.643	-4.515	-3.461	-0.055
19	A	19	GLU	-1	-0.780	-0.836	4.055	-1.246	-0.954	0.000	-0.078	-0.214	0.000
20	A	20	ILE	0	0.030	0.012	5.898	0.360	0.360	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.050	0.003	4.849	0.241	0.241	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.021	0.008	2.303	-1.861	-0.236	3.437	-1.828	-3.234	-0.013
23	A	23	ILE	0	-0.034	-0.003	3.593	0.187	0.227	0.004	0.079	-0.123	0.000
24	A	24	LEU	0	0.000	0.006	7.089	0.050	0.050	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.933	-0.968	3.124	1.468	2.899	0.290	-0.648	-1.073	-0.006
26	A	26	THR	0	-0.023	-0.022	5.292	-0.101	-0.101	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.005	0.002	7.044	-0.139	-0.139	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.879	0.960	9.392	-0.667	-0.667	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.006	0.003	6.695	-0.124	-0.124	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.000	-0.010	10.272	-0.087	-0.087	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.774	0.877	12.850	-0.318	-0.318	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.012	-0.001	11.962	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.020	-0.030	11.589	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.018	0.010	15.937	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.797	0.880	18.263	-0.239	-0.239	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.036	-0.003	17.210	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.006	0.011	20.624	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.880	0.957	14.978	-0.362	-0.362	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.030	0.007	18.520	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.008	-0.019	15.135	0.025	0.025	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.878	0.952	16.623	-0.095	-0.095	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.013	-0.019	12.036	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.041	-0.016	15.078	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.797	-0.887	18.447	0.081	0.081	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.049	-0.012	21.928	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.865	0.964	17.572	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.037	-0.038	22.042	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.006	0.007	20.290	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.029	0.025	22.900	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.042	-0.027	23.985	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.043	0.024	26.166	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.029	-0.026	26.206	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.055	0.034	30.477	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.953	0.969	31.826	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.033	0.010	31.304	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.029	0.001	27.441	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.038	0.016	28.282	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.895	0.950	25.803	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.029	0.038	22.692	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.859	0.933	23.872	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.027	-0.002	25.438	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.002	-0.007	21.143	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.032	-0.002	17.917	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.824	-0.894	21.544	0.045	0.045	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.005	-0.009	22.391	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.003	0.007	17.815	0.013	0.013	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.005	0.009	19.087	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.021	0.020	20.685	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.054	-0.035	19.102	0.021	0.021	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.006	0.000	14.721	0.018	0.018	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.030	-0.018	18.611	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.046	0.042	21.415	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.034	-0.031	22.594	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.006	-0.007	23.772	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.025	-0.004	25.423	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.054	-0.043	28.215	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.010	0.015	29.256	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.012	-0.022	31.269	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.042	0.021	34.036	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.083	-0.027	36.440	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.818	-0.905	35.402	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.022	-0.013	31.190	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.005	0.001	33.900	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.002	-0.005	30.294	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.822	0.906	33.761	0.059	0.059	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.936	0.970	37.400	0.021	0.021	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.011	-0.003	39.618	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.904	-0.949	36.111	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.011	-0.003	35.858	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.041	0.025	30.163	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.008	0.004	31.290	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.827	-0.893	31.711	-0.071	-0.071	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.011	0.004	31.873	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.009	-0.008	27.689	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.845	0.896	28.402	0.080	0.080	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.023	-0.002	30.516	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.037	0.011	27.630	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.007	0.007	25.551	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.843	0.926	26.688	0.070	0.070	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.057	-0.036	28.437	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.031	-0.007	24.444	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.804	-0.896	20.139	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.016	-0.002	18.563	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.038	-0.018	20.695	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.021	0.011	20.894	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.018	0.011	22.446	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.843	0.930	24.534	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.001	-0.011	27.209	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.022	-0.017	29.525	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.776	-0.883	30.352	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.021	-0.012	22.511	0.014	0.014	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.909	0.947	27.079	0.072	0.072	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.846	-0.947	29.279	-0.061	-0.061	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.006	-0.012	23.646	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.821	-0.906	23.925	-0.144	-0.144	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.860	-0.901	25.874	-0.097	-0.097	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.020	-0.016	25.416	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.048	0.015	21.949	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.797	0.897	23.816	0.111	0.111	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.052	-0.027	25.977	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.024	0.039	23.429	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.078	-0.040	23.675	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.024	-0.012	20.817	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.003	0.015	16.512	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.019	0.012	18.671	0.031	0.031	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.009	0.000	16.285	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.017	-0.009	19.296	0.025	0.025	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.037	-0.003	20.498	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.091	-0.058	22.470	0.015	0.015	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.015	0.016	25.160	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.795	-0.906	26.914	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.004	0.011	23.346	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.000	-0.002	21.719	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	HIS	0	0.069	0.017	21.885	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.033	0.049	16.573	0.018	0.018	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.032	-0.021	16.877	0.021	0.021	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.023	-0.011	17.622	0.020	0.020	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.090	0.047	17.297	0.022	0.022	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.004	0.002	11.588	0.025	0.025	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.020	0.013	13.870	0.049	0.049	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.737	-0.815	16.228	0.103	0.103	0.000	0.000	0.000	0.000
142	A	142	TYR	0	0.015	-0.013	13.811	0.019	0.019	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.035	0.007	12.385	0.036	0.036	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.011	-0.025	13.567	0.027	0.027	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.007	0.006	16.601	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	TRP	0	0.050	0.024	8.310	0.017	0.017	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.894	-0.931	14.386	0.315	0.315	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.796	0.895	16.163	-0.225	-0.225	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.876	0.940	18.354	-0.149	-0.149	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.016	0.013	16.041	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.067	-0.049	14.114	0.061	0.061	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.014	-0.001	11.679	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.808	0.900	15.267	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.006	0.002	16.720	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.034	-0.024	18.807	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.882	0.945	21.257	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.003	0.002	20.263	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.009	-0.007	23.278	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.045	-0.035	25.791	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.001	0.000	27.575	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.041	0.019	31.341	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.843	-0.942	32.185	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.041	0.046	30.232	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.041	-0.023	28.087	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.004	-0.014	25.563	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.005	-0.015	23.449	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.039	0.036	23.232	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	HIS	0	0.013	-0.010	23.881	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.067	-0.048	19.562	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.013	-0.006	18.990	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.021	0.020	19.715	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.004	0.000	16.705	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.017	-0.002	14.888	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	0.008	15.005	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.038	-0.013	16.668	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.797	0.919	12.821	0.330	0.330	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.064	-0.033	10.275	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.028	0.021	13.363	0.050	0.050	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.039	-0.007	16.362	0.013	0.013	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.828	-0.882	18.505	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.027	-0.011	20.462	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.016	-0.007	23.267	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.027	-0.015	26.755	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.005	-0.006	28.682	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.028	0.015	31.989	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.009	-0.007	34.609	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.874	-0.945	37.523	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.021	0.002	38.371	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.035	-0.020	35.941	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.814	-0.883	32.769	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.008	-0.021	27.906	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.838	-0.927	27.731	-0.080	-0.080	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.756	-0.865	28.070	-0.089	-0.089	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.828	0.939	25.296	0.088	0.088	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.010	-0.023	23.350	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.022	0.025	23.952	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.851	0.913	25.394	0.096	0.096	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.007	-0.022	20.765	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.004	-0.004	20.960	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.910	-0.946	21.659	-0.063	-0.063	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.049	-0.040	21.371	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.017	-0.009	16.917	-0.046	-0.046	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.013	0.023	17.875	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.041	-0.017	20.126	0.013	0.013	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.991	-0.991	15.277	-0.350	-0.350	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.042	-0.035	15.154	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.011	0.003	16.118	0.042	0.042	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.009	0.024	19.245	0.030	0.030	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.083	-0.070	20.119	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.051	0.003	22.763	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.816	-0.891	25.137	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.019	0.016	28.796	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.054	-0.018	31.133	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	HIS	1	0.815	0.876	34.166	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.796	-0.903	36.606	0.013	0.013	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.001	0.007	34.762	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.007	-0.009	34.736	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.811	0.892	32.945	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.011	-0.006	31.291	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.009	-0.017	30.928	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.855	0.920	31.614	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.832	-0.892	30.515	0.042	0.042	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.005	0.016	27.530	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.816	-0.901	23.274	0.105	0.105	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.003	-0.019	21.783	0.011	0.011	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.001	0.015	25.000	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	227	TYR	0	-0.060	-0.066	22.046	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.030	-0.038	26.825	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.797	-0.920	28.202	0.024	0.024	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.087	-0.028	30.207	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	TRP	0	-0.010	-0.020	33.128	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.037	0.008	35.564	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.080	-0.032	37.003	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.018	-0.010	33.143	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.003	0.000	38.314	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.002	-0.002	41.612	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.900	-0.945	43.829	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.016	-0.012	46.101	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.918	-0.976	49.007	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.003	0.006	45.643	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.785	-0.839	45.253	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.887	-0.955	45.347	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.879	0.937	39.584	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.825	0.889	42.050	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.819	0.905	44.129	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	ILE	0	0.003	-0.006	41.082	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	PHE	0	0.043	0.010	35.424	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.871	0.964	39.029	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.064	-0.051	40.671	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.015	0.002	35.065	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.013	0.018	35.492	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.012	0.011	31.730	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	ASN	0	0.022	-0.006	35.118	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.895	0.910	37.155	-0.046	-0.046	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.839	-0.900	39.021	0.035	0.035	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.028	0.028	34.750	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.028	0.000	33.050	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.763	0.873	34.377	-0.034	-0.034	0.000	0.000	0.000	0.000
259	A	259	HIS	0	-0.035	-0.010	35.099	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.012	0.014	30.124	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.836	0.906	26.026	-0.088	-0.088	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.004	-0.011	30.791	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.861	-0.923	26.625	0.112	0.112	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.031	-0.012	26.579	0.009	0.009	0.000	0.000	0.000	0.000
265	A	265	MET	0	-0.006	0.004	20.334	0.007	0.007	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.043	0.007	25.936	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	MET	0	-0.059	-0.025	19.873	0.011	0.011	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.054	0.011	25.531	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	CYS	0	-0.001	0.033	24.250	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.029	0.004	25.433	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.062	-0.043	28.666	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.065	0.021	31.630	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	HIS	1	0.809	0.907	33.037	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.753	0.820	34.937	-0.053	-0.053	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.035	0.020	38.242	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.922	-0.957	38.287	0.013	0.013	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.703	-0.836	32.834	0.029	0.029	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.029	-0.015	32.889	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.023	-0.028	35.613	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.768	-0.901	36.550	0.045	0.045	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.887	-0.905	36.931	0.046	0.046	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.007	0.017	32.088	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.004	0.020	31.372	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.765	-0.834	32.064	0.066	0.066	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.071	-0.036	32.452	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	PRO	0	0.004	-0.016	31.642	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.026	-0.011	28.954	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.067	-0.024	27.816	0.005	0.005	0.000	0.000	0.000	0.000
289	A	289	VAL	0	0.029	0.002	22.199	0.009	0.009	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.009	0.009	24.036	0.009	0.009	0.000	0.000	0.000	0.000
291	A	291	TRP	0	0.001	-0.001	25.090	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.833	-0.913	20.694	0.205	0.205	0.000	0.000	0.000	0.000
293	A	293	GLN	0	0.009	-0.002	20.210	0.016	0.016	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.038	-0.021	20.555	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.810	-0.879	20.128	0.201	0.201	0.000	0.000	0.000	0.000
296	A	296	ASN	0	0.006	-0.027	16.430	0.031	0.031	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.823	0.906	16.490	-0.056	-0.056	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.038	-0.005	17.759	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	HIS	0	-0.063	-0.049	14.018	0.016	0.016	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.069	0.032	12.604	0.035	0.035	0.000	0.000	0.000	0.000
301	A	301	GLN	0	0.005	-0.001	13.221	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.829	0.907	14.374	-0.256	-0.256	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.008	0.005	9.462	0.006	0.006	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.028	0.010	10.246	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.005	0.000	11.611	-0.048	-0.048	0.000	0.000	0.000	0.000
306	A	306	ALA	0	-0.005	-0.006	10.945	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.017	-0.011	5.859	-0.029	-0.029	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.027	0.001	9.291	-0.102	-0.102	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.012	-0.006	12.327	-0.027	-0.027	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.007	-0.004	12.594	0.002	0.002	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.023	0.003	11.026	0.010	0.010	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.035	-0.027	11.790	-0.068	-0.068	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.970	0.990	13.408	0.427	0.427	0.000	0.000	0.000	0.000

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