FMO DATABASE

FMODB ID: GY5L1

Calculation Name: 1GQE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GQE

Chain ID: A

ChEMBL ID:

UniProt ID: P07012

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	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	362
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5592008.186617
FMO2-HF: Nuclear repulsion	5448085.190886
FMO2-HF: Total energy	-143922.995731
FMO2-MP2: Total energy	-144342.594388

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-4.942	-2.291	6.66	-2.978	-6.335	-0.021

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.020

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	6	PRO	0	0.005	-0.019	2.789	-3.248	-0.802	0.971	-1.272	-2.146	-0.004
4	A	7	VAL	0	0.059	0.035	4.348	-0.039	0.136	-0.001	-0.004	-0.170	0.000
5	A	8	ASN	0	0.024	0.003	2.279	-0.315	0.123	0.828	-0.320	-0.946	-0.002
6	A	9	ASN	0	-0.025	-0.016	2.212	-1.453	-1.936	4.862	-1.359	-3.021	-0.015
7	A	10	ARG	1	0.844	0.917	4.538	1.035	1.110	0.000	-0.023	-0.052	0.000
8	A	11	ILE	0	0.038	0.026	7.321	0.183	0.183	0.000	0.000	0.000	0.000
9	A	12	GLN	0	-0.057	-0.023	6.486	0.335	0.335	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.856	-0.939	8.308	-0.598	-0.598	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.016	0.004	10.424	0.153	0.153	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.008	0.003	11.475	0.128	0.128	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.905	-0.936	10.432	-0.758	-0.758	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.768	0.878	13.979	0.594	0.594	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.051	-0.031	16.118	0.069	0.069	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.914	-0.965	16.064	-0.355	-0.355	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.066	-0.030	18.055	0.044	0.044	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.022	-0.012	20.357	0.035	0.035	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.889	0.936	18.156	0.334	0.334	0.000	0.000	0.000	0.000
20	A	23	GLY	0	-0.014	0.007	23.088	0.021	0.021	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.058	-0.035	24.516	0.016	0.016	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.018	-0.017	25.829	0.015	0.015	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.918	-0.950	28.134	-0.137	-0.137	0.000	0.000	0.000	0.000
24	A	27	TYR	0	-0.081	-0.070	25.929	0.012	0.012	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.878	-0.947	28.046	-0.140	-0.140	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.005	0.011	30.331	0.009	0.009	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.869	0.926	30.264	0.154	0.154	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.991	1.004	29.473	0.121	0.121	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.995	-0.987	32.464	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.805	0.886	35.667	0.090	0.090	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.013	-0.004	32.993	0.006	0.006	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.985	-0.985	36.459	-0.076	-0.076	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.908	-0.962	38.151	-0.076	-0.076	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.028	-0.020	39.510	0.005	0.005	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.001	-0.019	36.877	0.006	0.006	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.017	0.015	41.061	0.004	0.004	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.871	-0.930	43.866	-0.060	-0.060	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.068	-0.036	41.962	0.002	0.002	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.990	-0.973	42.975	-0.058	-0.058	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.070	-0.032	46.345	0.003	0.003	0.000	0.000	0.000	0.000
41	A	44	PRO	0	-0.002	-0.025	50.048	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.949	-0.985	52.322	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.052	0.053	48.171	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	TRP	0	-0.049	-0.034	47.416	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	ASN	0	-0.057	-0.015	52.852	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.914	-0.958	53.289	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.046	-0.039	52.273	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.910	-0.942	50.643	-0.055	-0.055	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.855	0.926	46.831	0.061	0.061	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.035	0.015	47.504	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	54	GLN	0	-0.030	-0.014	46.100	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.007	-0.001	44.646	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.010	0.003	43.060	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.001	0.000	41.564	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.822	0.923	39.008	0.094	0.094	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.818	-0.899	38.534	-0.097	-0.097	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.954	0.978	37.072	0.074	0.074	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.039	-0.029	35.558	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.026	-0.020	33.853	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.016	-0.013	32.443	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.873	-0.928	31.246	-0.114	-0.114	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.029	-0.008	29.598	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.101	-0.043	27.049	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.007	-0.014	26.348	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.803	-0.896	26.526	-0.140	-0.140	0.000	0.000	0.000	0.000
66	A	69	THR	0	-0.081	-0.047	23.196	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.009	-0.020	21.354	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.851	-0.884	21.532	-0.189	-0.189	0.000	0.000	0.000	0.000
69	A	72	GLN	0	-0.032	-0.039	21.853	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	73	MET	0	-0.030	0.015	15.867	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.898	0.954	16.943	0.247	0.247	0.000	0.000	0.000	0.000
72	A	75	GLN	0	0.013	0.001	17.097	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	76	GLY	0	0.058	0.033	17.651	0.002	0.002	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.027	-0.019	12.377	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.977	-0.986	12.607	-0.287	-0.287	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.891	-0.940	13.884	-0.162	-0.162	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.001	-0.009	10.916	0.016	0.016	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.053	-0.038	9.589	-0.077	-0.077	0.000	0.000	0.000	0.000
79	A	82	GLY	0	-0.003	0.007	10.362	0.057	0.057	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.005	-0.007	13.066	0.078	0.078	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.019	-0.010	7.976	0.029	0.029	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.983	-0.978	9.376	0.349	0.349	0.000	0.000	0.000	0.000
83	A	86	LEU	0	0.008	0.009	10.345	0.135	0.135	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.013	-0.014	12.444	0.058	0.058	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.045	-0.026	7.582	0.090	0.090	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-1.014	-1.003	10.802	0.619	0.619	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.094	-0.048	12.622	0.002	0.002	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.989	-0.984	13.950	0.373	0.373	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.904	-0.928	15.026	0.042	0.042	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.911	-0.990	15.386	0.153	0.153	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-1.015	-1.007	16.735	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	95	THR	0	0.054	0.022	15.562	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.024	-0.013	8.766	-0.083	-0.083	0.000	0.000	0.000	0.000
94	A	97	ASN	0	-0.067	-0.047	14.068	-0.095	-0.095	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.962	-0.970	16.332	-0.092	-0.092	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.040	0.022	13.181	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.038	-0.032	11.398	-0.075	-0.075	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.002	0.009	13.910	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.948	-0.972	16.446	-0.196	-0.196	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.038	-0.024	10.317	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.870	-0.929	14.741	-0.435	-0.435	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.018	0.015	16.854	0.009	0.009	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.039	-0.030	15.449	0.013	0.013	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.836	-0.912	14.648	-0.568	-0.568	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.953	-0.973	17.324	-0.229	-0.229	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.913	0.960	20.799	0.225	0.225	0.000	0.000	0.000	0.000
107	A	110	LEU	0	0.004	-0.003	16.649	0.021	0.021	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.012	0.002	19.820	0.013	0.013	0.000	0.000	0.000	0.000
109	A	112	GLN	0	-0.006	-0.005	21.319	0.030	0.030	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.002	-0.002	23.575	0.017	0.017	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.808	-0.907	19.255	-0.366	-0.366	0.000	0.000	0.000	0.000
112	A	115	PHE	0	-0.026	-0.024	23.966	0.012	0.012	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.884	0.963	27.254	0.173	0.173	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.927	0.976	23.546	0.248	0.248	0.000	0.000	0.000	0.000
115	A	118	MET	0	-0.095	-0.052	27.846	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.066	-0.027	30.878	0.009	0.009	0.000	0.000	0.000	0.000
117	A	120	SER	0	-0.014	-0.005	33.692	0.002	0.002	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.011	0.016	35.999	0.006	0.006	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.901	-0.972	38.892	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	123	TYR	0	0.032	0.011	41.303	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.802	-0.886	36.201	-0.120	-0.120	0.000	0.000	0.000	0.000
122	A	125	SER	0	0.005	-0.010	36.759	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.027	0.004	37.742	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.826	-0.907	40.099	-0.092	-0.092	0.000	0.000	0.000	0.000
125	A	128	CYS	0	-0.076	-0.038	40.833	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	TYR	0	-0.039	-0.054	43.570	0.003	0.003	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.004	0.006	42.171	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.785	-0.862	45.500	-0.060	-0.060	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.020	-0.015	44.742	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.041	-0.015	48.639	0.003	0.003	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.007	0.003	51.245	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.030	0.008	52.478	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.053	-0.039	54.117	0.002	0.002	0.000	0.000	0.000	0.000
134	A	137	GLY	0	0.017	-0.013	55.377	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	GLY	0	-0.027	-0.013	56.402	0.000	0.000	0.000	0.000	0.000	0.000
136	A	139	THR	0	0.066	0.023	55.846	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.736	-0.834	51.033	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.051	-0.023	51.934	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	GLN	0	0.055	0.023	51.635	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.815	-0.880	50.176	-0.054	-0.054	0.000	0.000	0.000	0.000
141	A	144	TRP	0	-0.010	-0.019	42.588	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.012	0.006	46.948	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.018	-0.003	47.438	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	147	MET	0	-0.043	-0.025	44.096	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	LEU	0	0.002	-0.003	42.321	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	149	GLH	0	-0.004	-0.009	42.701	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.830	0.907	39.876	0.071	0.071	0.000	0.000	0.000	0.000
148	A	151	MET	0	-0.071	-0.019	37.118	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	TYR	0	-0.006	-0.039	38.262	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.002	0.009	39.002	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.893	0.936	36.135	0.085	0.085	0.000	0.000	0.000	0.000
152	A	155	TRP	0	-0.010	-0.008	31.917	0.002	0.002	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.015	0.029	34.350	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.953	-0.967	35.584	-0.089	-0.089	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.118	-0.083	31.261	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.854	0.921	29.666	0.152	0.152	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.003	0.017	32.108	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.070	-0.025	33.763	0.004	0.004	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.957	0.967	36.982	0.091	0.091	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.019	-0.022	40.387	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.902	-0.946	43.088	-0.057	-0.057	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.016	0.002	46.768	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.003	-0.005	49.281	0.003	0.003	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.832	-0.926	51.757	-0.048	-0.048	0.000	0.000	0.000	0.000
165	A	168	GLU	-1	-0.861	-0.919	50.930	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	169	SER	0	-0.045	-0.015	53.994	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.887	-0.955	54.792	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	171	GLY	0	-0.044	-0.030	55.985	0.001	0.001	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.878	-0.924	57.558	-0.038	-0.038	0.000	0.000	0.000	0.000
170	A	173	VAL	0	-0.080	-0.037	58.192	0.001	0.001	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.004	-0.015	53.992	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.021	0.010	51.873	0.000	0.000	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.026	0.032	49.341	0.002	0.002	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.770	0.848	53.400	0.040	0.040	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.069	-0.045	52.526	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.051	0.030	48.080	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	THR	0	-0.033	-0.003	49.322	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.019	-0.021	43.937	0.002	0.002	0.000	0.000	0.000	0.000
179	A	182	LYS	1	0.915	0.972	45.324	0.071	0.071	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.027	-0.023	39.132	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	SER	0	-0.008	-0.022	41.060	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.030	0.010	37.102	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.819	-0.889	33.158	-0.121	-0.121	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.021	-0.012	33.343	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.001	0.026	35.387	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	189	TYR	0	0.002	-0.011	37.365	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.008	0.003	35.718	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	TRP	0	-0.024	-0.005	27.750	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.004	0.006	34.605	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	ARG	1	0.876	0.927	36.155	0.124	0.124	0.000	0.000	0.000	0.000
191	A	194	THR	0	-0.060	-0.023	35.315	0.005	0.005	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.699	-0.811	36.817	-0.112	-0.112	0.000	0.000	0.000	0.000
193	A	196	THR	0	-0.013	0.005	39.733	0.007	0.007	0.000	0.000	0.000	0.000
194	A	197	GLY	0	0.023	0.014	43.010	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	198	VAL	0	-0.092	-0.053	45.069	0.002	0.002	0.000	0.000	0.000	0.000
196	A	199	HIS	0	0.058	0.068	40.298	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	200	ARG	1	0.887	0.940	44.388	0.069	0.069	0.000	0.000	0.000	0.000
198	A	201	LEU	0	0.041	0.033	44.480	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	202	VAL	0	-0.070	-0.034	45.566	0.004	0.004	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.823	0.875	45.933	0.053	0.053	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.922	0.966	48.005	0.047	0.047	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.011	-0.003	50.355	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	PRO	0	-0.016	0.000	50.734	0.002	0.002	0.000	0.000	0.000	0.000
204	A	207	PHE	0	0.004	-0.004	52.687	0.002	0.002	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.895	-0.957	56.160	-0.036	-0.036	0.000	0.000	0.000	0.000
206	A	209	SER	0	-0.024	-0.002	57.511	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	GLY	0	0.002	0.013	58.703	0.001	0.001	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.027	0.010	54.711	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	ARG	1	0.881	0.947	54.332	0.040	0.040	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.843	0.895	46.466	0.056	0.056	0.000	0.000	0.000	0.000
211	A	214	HIS	0	0.009	-0.003	51.588	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	THR	0	-0.042	-0.030	49.486	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.003	0.006	49.743	0.003	0.003	0.000	0.000	0.000	0.000
214	A	217	PHE	0	-0.051	-0.034	48.997	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	218	SER	0	0.069	0.039	47.577	0.004	0.004	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.049	-0.014	47.574	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.067	0.044	44.055	0.002	0.002	0.000	0.000	0.000	0.000
218	A	221	PHE	0	-0.010	-0.017	45.900	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	VAL	0	0.020	0.014	41.271	0.002	0.002	0.000	0.000	0.000	0.000
220	A	223	TYR	0	-0.039	-0.034	44.573	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	PRO	0	0.031	0.009	43.369	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.787	-0.870	44.848	-0.063	-0.063	0.000	0.000	0.000	0.000
223	A	226	VAL	0	-0.018	-0.012	45.873	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.888	-0.939	48.232	-0.056	-0.056	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.849	-0.936	49.421	-0.062	-0.062	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.955	-0.979	46.137	-0.078	-0.078	0.000	0.000	0.000	0.000
227	A	230	ILE	0	-0.108	-0.056	48.994	0.001	0.001	0.000	0.000	0.000	0.000
228	A	231	ASP	-1	-0.924	-0.960	51.971	-0.054	-0.054	0.000	0.000	0.000	0.000
229	A	232	ILE	0	-0.037	-0.022	54.658	0.002	0.002	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.928	-0.954	56.708	-0.047	-0.047	0.000	0.000	0.000	0.000
231	A	234	ILE	0	-0.024	-0.023	57.606	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	ASN	0	0.010	0.013	61.361	0.002	0.002	0.000	0.000	0.000	0.000
233	A	236	PRO	0	0.033	-0.010	65.125	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.034	-0.011	66.902	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	ASP	-1	-0.911	-0.946	64.509	-0.041	-0.041	0.000	0.000	0.000	0.000
236	A	239	LEU	0	-0.040	-0.028	61.484	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.929	0.978	65.085	0.039	0.039	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.010	-0.016	64.180	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	242	ASP	-1	-0.923	-0.955	64.988	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	243	VAL	0	-0.023	-0.004	64.726	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	244	TYR	0	-0.060	-0.046	58.606	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.870	0.896	64.246	0.032	0.032	0.000	0.000	0.000	0.000
243	A	246	ALA	0	0.038	0.028	59.051	0.000	0.000	0.000	0.000	0.000	0.000
244	A	247	SER	0	-0.019	-0.028	58.425	0.001	0.001	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.073	0.052	57.860	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.035	0.020	56.595	0.000	0.000	0.000	0.000	0.000	0.000
247	A	250	GLY	0	-0.011	-0.003	58.664	0.001	0.001	0.000	0.000	0.000	0.000
248	A	251	GLY	0	-0.053	-0.035	61.593	0.001	0.001	0.000	0.000	0.000	0.000
249	A	252	GLN	0	0.230	0.100	62.818	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	253	HIS	0	-0.090	-0.039	64.343	0.001	0.001	0.000	0.000	0.000	0.000
251	A	254	VAL	0	-0.031	-0.038	65.084	0.000	0.000	0.000	0.000	0.000	0.000
252	A	255	ASN	0	-0.013	-0.008	61.600	0.001	0.001	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.948	1.000	65.269	0.027	0.027	0.000	0.000	0.000	0.000
254	A	257	THR	0	-0.028	-0.037	67.981	0.000	0.000	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.921	-0.883	61.542	-0.038	-0.038	0.000	0.000	0.000	0.000
256	A	259	SER	0	-0.022	-0.025	63.284	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.035	0.044	60.323	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	261	VAL	0	-0.027	-0.011	60.395	0.002	0.002	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.885	0.942	59.943	0.040	0.040	0.000	0.000	0.000	0.000
260	A	263	ILE	0	-0.003	0.004	59.340	0.002	0.002	0.000	0.000	0.000	0.000
261	A	264	THR	0	-0.033	-0.018	60.324	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	265	HIS	0	0.061	-0.003	60.060	0.002	0.002	0.000	0.000	0.000	0.000
263	A	266	ILE	0	-0.054	-0.026	62.148	0.000	0.000	0.000	0.000	0.000	0.000
264	A	267	PRO	0	-0.023	-0.007	62.662	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	THR	0	0.008	0.021	58.487	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	GLY	0	-0.031	-0.006	60.457	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	270	ILE	0	-0.031	0.000	54.600	0.000	0.000	0.000	0.000	0.000	0.000
268	A	271	VAL	0	0.010	-0.003	57.429	0.002	0.002	0.000	0.000	0.000	0.000
269	A	272	THR	0	-0.001	-0.001	54.766	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	273	GLN	0	0.050	0.013	55.550	0.005	0.005	0.000	0.000	0.000	0.000
271	A	274	CYS	0	0.014	0.032	55.157	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	275	GLN	0	-0.026	-0.034	55.643	0.003	0.003	0.000	0.000	0.000	0.000
273	A	276	ASN	0	0.048	0.028	51.543	0.003	0.003	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.747	-0.854	55.106	-0.043	-0.043	0.000	0.000	0.000	0.000
275	A	278	ARG	1	0.925	0.957	57.245	0.037	0.037	0.000	0.000	0.000	0.000
276	A	279	SER	0	-0.087	-0.053	60.209	0.002	0.002	0.000	0.000	0.000	0.000
277	A	280	GLN	0	0.085	0.030	61.057	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	281	HIS	0	-0.006	-0.017	61.331	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	LYS	1	0.885	0.961	55.822	0.044	0.044	0.000	0.000	0.000	0.000
280	A	283	ASN	0	0.060	0.019	57.748	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	284	LYS	1	0.928	0.969	58.348	0.040	0.040	0.000	0.000	0.000	0.000
282	A	285	ASP	-1	-0.900	-0.945	57.411	-0.045	-0.045	0.000	0.000	0.000	0.000
283	A	286	GLN	0	-0.014	-0.017	50.918	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	287	ALA	0	0.016	0.004	54.564	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	288	MET	0	-0.031	-0.030	56.496	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.991	1.008	51.650	0.057	0.057	0.000	0.000	0.000	0.000
287	A	290	GLN	0	0.036	0.013	51.321	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	291	MET	0	-0.060	-0.014	52.906	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.914	0.959	53.784	0.051	0.051	0.000	0.000	0.000	0.000
290	A	293	ALA	0	0.054	0.042	49.246	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	294	LYS	1	0.803	0.901	50.389	0.058	0.058	0.000	0.000	0.000	0.000
292	A	295	LEU	0	-0.023	-0.019	52.099	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	296	TYR	0	0.048	0.043	47.206	0.001	0.001	0.000	0.000	0.000	0.000
294	A	297	GLU	-1	-0.887	-0.951	46.422	-0.081	-0.081	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.019	-0.016	49.373	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.946	-0.979	52.127	-0.057	-0.057	0.000	0.000	0.000	0.000
297	A	300	MET	0	-0.038	-0.014	44.588	0.001	0.001	0.000	0.000	0.000	0.000
298	A	301	GLN	0	-0.046	-0.015	47.612	0.001	0.001	0.000	0.000	0.000	0.000
299	A	302	LYS	1	0.969	0.975	49.338	0.057	0.057	0.000	0.000	0.000	0.000
300	A	303	LYS	1	0.960	0.988	49.165	0.064	0.064	0.000	0.000	0.000	0.000
301	A	304	ASN	0	0.018	-0.012	44.580	0.000	0.000	0.000	0.000	0.000	0.000
302	A	305	ALA	0	-0.030	0.004	47.721	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	306	GLU	-1	-0.967	-0.984	50.258	-0.060	-0.060	0.000	0.000	0.000	0.000
304	A	307	LYS	1	0.886	0.950	45.250	0.083	0.083	0.000	0.000	0.000	0.000
305	A	308	GLN	0	-0.071	-0.032	43.814	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.011	0.011	47.813	0.001	0.001	0.000	0.000	0.000	0.000
307	A	310	MET	0	-0.092	-0.060	48.618	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	311	GLU	-1	-0.915	-0.946	51.981	-0.057	-0.057	0.000	0.000	0.000	0.000
309	A	312	ASP	-1	-0.911	-0.948	54.628	-0.052	-0.052	0.000	0.000	0.000	0.000
310	A	313	ASN	0	-0.111	-0.073	58.037	0.001	0.001	0.000	0.000	0.000	0.000
311	A	314	LYS	1	0.980	1.003	48.532	0.072	0.072	0.000	0.000	0.000	0.000
312	A	315	SER	0	-0.064	-0.039	53.925	0.001	0.001	0.000	0.000	0.000	0.000
313	A	316	ASP	-1	-0.877	-0.949	52.453	-0.068	-0.068	0.000	0.000	0.000	0.000
314	A	317	ILE	0	-0.027	-0.003	46.222	0.000	0.000	0.000	0.000	0.000	0.000
315	A	318	GLY	0	0.005	0.018	49.705	0.000	0.000	0.000	0.000	0.000	0.000
316	A	319	TRP	0	0.038	0.005	46.963	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	320	GLY	0	0.003	0.000	47.123	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	321	SER	0	-0.014	-0.002	45.124	0.002	0.002	0.000	0.000	0.000	0.000
319	A	322	GLN	0	0.045	0.009	45.525	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	323	ILE	0	0.044	0.030	39.925	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	324	ARG	1	0.764	0.852	36.427	0.106	0.106	0.000	0.000	0.000	0.000
322	A	325	SER	0	-0.065	-0.023	40.328	0.007	0.007	0.000	0.000	0.000	0.000
323	A	326	TYR	0	0.020	-0.040	39.123	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	327	VAL	0	-0.016	-0.013	41.145	0.005	0.005	0.000	0.000	0.000	0.000
325	A	328	LEU	0	0.077	0.026	41.178	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	329	ASP	-1	-0.914	-0.931	42.368	-0.059	-0.059	0.000	0.000	0.000	0.000
327	A	330	ASP	-1	-0.864	-0.930	41.265	-0.071	-0.071	0.000	0.000	0.000	0.000
328	A	331	SER	0	-0.053	-0.020	36.678	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	332	ARG	1	0.785	0.897	36.263	0.084	0.084	0.000	0.000	0.000	0.000
330	A	333	ILE	0	0.005	0.029	36.113	0.005	0.005	0.000	0.000	0.000	0.000
331	A	334	LYS	1	0.922	0.964	35.127	0.106	0.106	0.000	0.000	0.000	0.000
332	A	335	ASP	-1	-0.741	-0.846	35.212	-0.110	-0.110	0.000	0.000	0.000	0.000
333	A	336	LEU	0	-0.103	-0.065	37.009	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	337	ARG	1	0.797	0.894	37.105	0.113	0.113	0.000	0.000	0.000	0.000
335	A	338	THR	0	0.052	0.023	32.458	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	339	GLY	0	-0.038	-0.005	33.097	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	340	VAL	0	0.012	0.008	29.752	0.000	0.000	0.000	0.000	0.000	0.000
338	A	341	GLU	-1	-0.871	-0.954	31.353	-0.098	-0.098	0.000	0.000	0.000	0.000
339	A	342	THR	0	0.021	0.029	30.595	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	343	ARG	1	0.857	0.887	31.946	0.101	0.101	0.000	0.000	0.000	0.000
341	A	344	ASN	0	0.035	0.037	30.542	0.014	0.014	0.000	0.000	0.000	0.000
342	A	345	THR	0	0.010	-0.019	33.578	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	346	GLN	0	0.038	0.015	36.088	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	347	ALA	0	0.078	0.042	31.781	0.001	0.001	0.000	0.000	0.000	0.000
345	A	348	VAL	0	-0.011	0.002	33.548	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	349	LEU	0	-0.011	-0.013	35.131	0.001	0.001	0.000	0.000	0.000	0.000
347	A	350	ASP	-1	-0.885	-0.928	35.510	-0.079	-0.079	0.000	0.000	0.000	0.000
348	A	351	GLY	0	0.058	0.035	35.391	0.000	0.000	0.000	0.000	0.000	0.000
349	A	352	SER	0	-0.008	0.000	30.639	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	353	LEU	0	-0.002	-0.023	32.209	0.000	0.000	0.000	0.000	0.000	0.000
351	A	354	ASP	-1	-0.726	-0.832	27.784	-0.165	-0.165	0.000	0.000	0.000	0.000
352	A	355	GLN	0	-0.019	-0.009	27.697	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	356	PHE	0	-0.070	-0.051	28.713	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	357	ILE	0	0.034	0.016	31.655	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	358	GLU	-1	-0.830	-0.916	25.030	-0.229	-0.229	0.000	0.000	0.000	0.000
356	A	359	ALA	0	-0.082	-0.058	28.855	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	360	SER	0	-0.050	-0.040	29.691	0.006	0.006	0.000	0.000	0.000	0.000
358	A	361	LEU	0	0.017	0.018	30.449	0.004	0.004	0.000	0.000	0.000	0.000
359	A	362	LYS	1	0.926	0.980	24.930	0.231	0.231	0.000	0.000	0.000	0.000
360	A	363	ALA	0	-0.085	-0.030	29.562	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	364	GLY	0	-0.013	0.002	32.498	0.007	0.007	0.000	0.000	0.000	0.000
362	A	365	LEU	0	-0.025	-0.007	34.544	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:4:ILE)