FMO DATABASE

FMODB ID: N2NVQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5602427.418216
FMO2-HF: Nuclear repulsion	5458501.144883
FMO2-HF: Total energy	-143926.273332
FMO2-MP2: Total energy	-144345.596654

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.
-6.867	-2.332	2.388	-2.345	-4.58	-0.016

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 : -0.012 / 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	-0.008	-0.027	2.847	-3.724	-1.256	0.333	-1.199	-1.603	-0.006
4	A	7	VAL	0	0.058	0.042	5.031	-0.086	0.069	-0.001	-0.007	-0.147	0.000
5	A	8	ASN	0	0.041	0.015	2.814	-0.216	0.249	0.291	-0.158	-0.598	0.000
6	A	9	ASN	0	-0.044	-0.025	2.717	-2.167	-0.789	1.766	-0.966	-2.178	-0.010
7	A	10	ARG	1	0.819	0.884	4.586	1.083	1.152	-0.001	-0.015	-0.054	0.000
8	A	11	ILE	0	0.048	0.034	7.265	0.191	0.191	0.000	0.000	0.000	0.000
9	A	12	GLN	0	-0.072	-0.023	6.152	0.170	0.170	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.875	-0.934	8.104	-0.605	-0.605	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.036	0.009	10.673	0.158	0.158	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.010	-0.008	10.776	0.143	0.143	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.875	-0.920	10.607	-0.831	-0.831	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.692	0.810	13.935	0.670	0.670	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.022	-0.017	15.838	0.079	0.079	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.839	-0.910	16.018	-0.398	-0.398	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.065	-0.039	17.918	0.050	0.050	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.049	-0.018	20.010	0.039	0.039	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.829	0.882	17.332	0.407	0.407	0.000	0.000	0.000	0.000
20	A	23	GLY	0	-0.021	-0.004	22.571	0.024	0.024	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.025	-0.031	24.083	0.019	0.019	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.011	0.014	25.670	0.016	0.016	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.914	-0.948	27.742	-0.160	-0.160	0.000	0.000	0.000	0.000
24	A	27	TYR	0	-0.043	-0.044	25.561	0.014	0.014	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.877	-0.940	27.561	-0.178	-0.178	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.022	0.010	29.818	0.010	0.010	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.808	0.897	30.383	0.177	0.177	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.874	0.919	29.719	0.136	0.136	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-1.002	-0.987	31.893	-0.107	-0.107	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.760	0.836	35.100	0.103	0.103	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.011	-0.006	32.406	0.007	0.007	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.845	-0.916	35.401	-0.108	-0.108	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.913	-0.940	37.722	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.029	-0.012	38.857	0.005	0.005	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.016	-0.004	36.679	0.008	0.008	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.023	0.019	40.513	0.004	0.004	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.849	-0.913	43.296	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.057	-0.033	41.608	0.003	0.003	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.982	-0.973	42.753	-0.071	-0.071	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.107	-0.056	45.960	0.002	0.002	0.000	0.000	0.000	0.000
41	A	44	PRO	0	-0.012	-0.028	49.640	0.000	0.000	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.862	-0.941	51.800	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.025	0.038	47.551	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	TRP	0	-0.037	-0.027	46.964	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	ASN	0	-0.084	-0.032	52.562	0.002	0.002	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.918	-0.957	52.964	-0.054	-0.054	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.036	-0.029	51.847	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.914	-0.950	50.155	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.840	0.906	45.539	0.074	0.074	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.037	0.016	47.007	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	GLN	0	-0.081	-0.044	45.656	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.015	-0.006	44.368	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.017	-0.001	42.652	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.004	0.002	41.147	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.805	0.899	38.589	0.104	0.104	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.808	-0.880	38.123	-0.107	-0.107	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.890	0.945	36.829	0.088	0.088	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.053	-0.039	35.180	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.034	-0.059	33.507	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.025	0.005	32.473	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.763	-0.902	30.828	-0.129	-0.129	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.047	-0.025	29.321	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.082	-0.036	26.827	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.027	0.008	25.965	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.816	-0.910	25.699	-0.172	-0.172	0.000	0.000	0.000	0.000
66	A	69	THR	0	-0.091	-0.048	23.169	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.009	0.003	21.233	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.841	-0.883	20.852	-0.243	-0.243	0.000	0.000	0.000	0.000
69	A	72	GLN	0	0.000	-0.012	21.264	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	73	MET	0	-0.037	0.005	15.366	0.000	0.000	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.814	0.890	16.764	0.303	0.303	0.000	0.000	0.000	0.000
72	A	75	GLN	0	-0.071	-0.044	16.609	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	76	GLY	0	0.050	0.025	16.954	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.004	-0.004	11.864	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.864	-0.894	12.019	-0.431	-0.431	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.847	-0.921	13.397	-0.204	-0.204	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.013	0.002	11.392	0.020	0.020	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.050	-0.045	9.291	-0.077	-0.077	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.011	0.011	10.013	0.052	0.052	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.024	-0.011	12.570	0.082	0.082	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.008	-0.008	8.519	0.046	0.046	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.987	-0.987	9.123	0.098	0.098	0.000	0.000	0.000	0.000
83	A	86	LEU	0	0.005	0.002	9.994	0.141	0.141	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.004	-0.003	12.680	0.063	0.063	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.055	-0.029	7.558	0.107	0.107	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-1.014	-1.006	10.811	0.497	0.497	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.098	-0.049	12.949	0.007	0.007	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.986	-0.985	14.127	0.436	0.436	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.886	-0.912	15.128	0.046	0.046	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.893	-0.966	15.539	0.114	0.114	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-1.005	-0.983	16.630	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	95	THR	0	0.027	-0.009	16.023	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.022	-0.016	8.669	-0.071	-0.071	0.000	0.000	0.000	0.000
94	A	97	ASN	0	-0.100	-0.072	13.990	-0.105	-0.105	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.955	-0.971	16.272	-0.109	-0.109	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.040	0.019	13.465	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.046	-0.030	11.245	-0.091	-0.091	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.004	-0.002	13.654	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.933	-0.971	16.325	-0.229	-0.229	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.031	-0.012	10.044	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.855	-0.905	14.383	-0.466	-0.466	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.020	0.019	16.535	0.009	0.009	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.028	-0.018	15.585	0.017	0.017	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.803	-0.889	14.702	-0.596	-0.596	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.969	-0.988	17.199	-0.219	-0.219	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.875	0.933	20.713	0.248	0.248	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.007	0.000	16.610	0.021	0.021	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.039	0.019	19.718	0.019	0.019	0.000	0.000	0.000	0.000
109	A	112	GLN	0	-0.013	-0.010	21.193	0.037	0.037	0.000	0.000	0.000	0.000
110	A	113	LEU	0	0.010	0.008	23.352	0.021	0.021	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.795	-0.893	19.093	-0.414	-0.414	0.000	0.000	0.000	0.000
112	A	115	PHE	0	-0.043	-0.028	23.692	0.017	0.017	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.858	0.944	27.019	0.192	0.192	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.858	0.941	23.267	0.278	0.278	0.000	0.000	0.000	0.000
115	A	118	MET	0	-0.092	-0.042	28.041	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.046	-0.022	30.795	0.012	0.012	0.000	0.000	0.000	0.000
117	A	120	SER	0	0.019	0.003	33.719	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	121	GLY	0	-0.030	0.001	36.271	0.006	0.006	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.844	-0.930	39.162	-0.100	-0.100	0.000	0.000	0.000	0.000
120	A	123	TYR	0	-0.005	-0.021	41.299	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.782	-0.862	36.200	-0.128	-0.128	0.000	0.000	0.000	0.000
122	A	125	SER	0	0.021	0.001	36.517	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.021	0.009	37.543	0.000	0.000	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.816	-0.898	39.529	-0.102	-0.102	0.000	0.000	0.000	0.000
125	A	128	CYS	0	-0.064	-0.021	40.603	0.001	0.001	0.000	0.000	0.000	0.000
126	A	129	TYR	0	-0.030	-0.027	43.386	0.003	0.003	0.000	0.000	0.000	0.000
127	A	130	LEU	0	0.011	0.008	41.977	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.770	-0.827	45.431	-0.061	-0.061	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.026	-0.017	44.579	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.024	-0.020	48.561	0.003	0.003	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.005	0.011	51.180	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.038	0.019	52.641	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.026	-0.029	54.379	0.001	0.001	0.000	0.000	0.000	0.000
134	A	137	GLY	0	-0.018	-0.014	55.401	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.002	-0.003	56.443	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	THR	0	0.055	0.014	55.897	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.739	-0.814	51.784	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.022	-0.014	51.815	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	GLN	0	0.008	0.001	51.773	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.802	-0.873	49.941	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	144	TRP	0	-0.017	-0.019	42.723	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.009	0.004	47.061	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	146	SER	0	0.005	0.006	47.470	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	147	MET	0	-0.071	-0.034	43.920	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	LEU	0	0.016	0.003	42.308	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	149	GLH	0	-0.026	-0.044	42.699	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.781	0.867	39.598	0.069	0.069	0.000	0.000	0.000	0.000
148	A	151	MET	0	-0.060	-0.011	36.884	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	152	TYR	0	0.004	-0.044	38.242	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.004	0.007	39.035	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.856	0.915	36.560	0.083	0.083	0.000	0.000	0.000	0.000
152	A	155	TRP	0	-0.020	-0.014	32.250	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.015	0.018	34.297	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.929	-0.964	35.441	-0.092	-0.092	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.104	-0.066	31.105	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.854	0.904	29.714	0.160	0.160	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.005	0.021	31.994	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.071	-0.035	33.515	0.006	0.006	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.916	0.950	36.568	0.110	0.110	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.007	-0.003	40.236	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.846	-0.919	42.653	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.029	-0.004	46.465	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	ILE	0	0.009	0.010	48.996	0.003	0.003	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.826	-0.897	51.556	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	168	GLU	-1	-0.836	-0.885	50.741	-0.058	-0.058	0.000	0.000	0.000	0.000
166	A	169	SER	0	-0.026	-0.014	53.806	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.886	-0.948	54.899	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	171	GLY	0	-0.015	-0.014	56.045	0.001	0.001	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.876	-0.929	57.597	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	173	VAL	0	-0.072	-0.038	58.467	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.002	-0.008	53.762	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.023	0.012	51.858	0.000	0.000	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.018	0.017	49.379	0.002	0.002	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.739	0.855	53.506	0.040	0.040	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.045	-0.046	52.710	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.043	0.021	48.187	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	THR	0	-0.060	-0.031	49.340	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.015	-0.018	44.027	0.002	0.002	0.000	0.000	0.000	0.000
179	A	182	LYS	1	0.897	0.953	44.890	0.077	0.077	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.025	-0.027	39.119	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	SER	0	0.027	0.002	40.908	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.017	0.002	36.780	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.784	-0.840	33.286	-0.127	-0.127	0.000	0.000	0.000	0.000
184	A	187	TYR	0	0.021	0.004	33.225	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.026	0.011	35.394	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.043	-0.059	37.133	0.000	0.000	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.025	0.013	35.793	0.001	0.001	0.000	0.000	0.000	0.000
188	A	191	TRP	0	-0.026	-0.016	27.573	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.000	0.004	34.520	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	ARG	1	0.858	0.904	35.673	0.133	0.133	0.000	0.000	0.000	0.000
191	A	194	THR	0	-0.012	-0.003	35.253	0.003	0.003	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.754	-0.823	37.245	-0.110	-0.110	0.000	0.000	0.000	0.000
193	A	196	THR	0	0.029	0.022	40.061	0.006	0.006	0.000	0.000	0.000	0.000
194	A	197	GLY	0	0.032	0.019	43.392	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	198	VAL	0	-0.081	-0.046	45.344	0.002	0.002	0.000	0.000	0.000	0.000
196	A	199	HIS	0	0.081	0.066	40.433	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	ARG	1	0.876	0.929	44.573	0.064	0.064	0.000	0.000	0.000	0.000
198	A	201	LEU	0	0.045	0.036	45.041	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	202	VAL	0	-0.061	-0.044	45.981	0.003	0.003	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.773	0.849	46.300	0.048	0.048	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.873	0.944	48.475	0.040	0.040	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.004	-0.013	50.838	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	PRO	0	-0.033	-0.009	51.131	0.002	0.002	0.000	0.000	0.000	0.000
204	A	207	PHE	0	0.019	-0.003	53.116	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.841	-0.896	56.598	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	209	SER	0	-0.008	-0.003	58.192	0.001	0.001	0.000	0.000	0.000	0.000
207	A	210	GLY	0	-0.004	-0.005	58.691	0.002	0.002	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.021	0.019	54.732	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	ARG	1	0.851	0.917	54.403	0.035	0.035	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.824	0.883	47.127	0.047	0.047	0.000	0.000	0.000	0.000
211	A	214	HIS	0	-0.008	-0.018	52.292	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	THR	0	-0.047	-0.046	49.960	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.015	-0.003	50.146	0.003	0.003	0.000	0.000	0.000	0.000
214	A	217	PHE	0	-0.037	-0.015	49.288	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	218	SER	0	0.065	0.029	47.903	0.004	0.004	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.031	0.001	47.633	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.041	0.033	44.170	0.002	0.002	0.000	0.000	0.000	0.000
218	A	221	PHE	0	-0.031	-0.029	46.171	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	VAL	0	0.006	0.009	41.270	0.002	0.002	0.000	0.000	0.000	0.000
220	A	223	TYR	0	-0.046	-0.057	44.638	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	PRO	0	0.027	0.024	43.459	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.801	-0.895	44.373	-0.070	-0.070	0.000	0.000	0.000	0.000
223	A	226	VAL	0	-0.009	-0.008	45.573	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.776	-0.869	48.251	-0.060	-0.060	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.822	-0.895	49.142	-0.071	-0.071	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.930	-0.942	46.272	-0.084	-0.084	0.000	0.000	0.000	0.000
227	A	230	ILE	0	-0.039	-0.013	48.905	0.001	0.001	0.000	0.000	0.000	0.000
228	A	231	ASP	-1	-0.928	-0.968	51.777	-0.058	-0.058	0.000	0.000	0.000	0.000
229	A	232	ILE	0	-0.026	-0.024	54.722	0.002	0.002	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.876	-0.919	56.928	-0.052	-0.052	0.000	0.000	0.000	0.000
231	A	234	ILE	0	-0.015	-0.015	57.208	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	ASN	0	-0.030	-0.032	61.090	0.002	0.002	0.000	0.000	0.000	0.000
233	A	236	PRO	0	0.018	-0.007	64.882	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.042	-0.017	66.738	0.001	0.001	0.000	0.000	0.000	0.000
235	A	238	ASP	-1	-0.865	-0.908	64.400	-0.043	-0.043	0.000	0.000	0.000	0.000
236	A	239	LEU	0	-0.022	-0.016	61.423	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.809	0.902	64.987	0.041	0.041	0.000	0.000	0.000	0.000
238	A	241	ILE	0	0.005	-0.005	63.680	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	242	ASP	-1	-0.851	-0.912	64.509	-0.038	-0.038	0.000	0.000	0.000	0.000
240	A	243	VAL	0	0.001	-0.003	64.321	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	244	TYR	0	-0.069	-0.049	58.226	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.876	0.930	63.999	0.032	0.032	0.000	0.000	0.000	0.000
243	A	246	ALA	0	0.041	0.020	59.217	0.000	0.000	0.000	0.000	0.000	0.000
244	A	247	SER	0	-0.032	-0.028	58.688	0.002	0.002	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.092	0.051	57.196	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.030	0.025	56.010	0.001	0.001	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.004	0.008	58.076	0.001	0.001	0.000	0.000	0.000	0.000
248	A	251	GLY	0	-0.041	-0.038	61.281	0.001	0.001	0.000	0.000	0.000	0.000
249	A	252	GLN	0	0.051	0.030	62.825	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	253	HIS	0	0.016	0.012	63.661	0.001	0.001	0.000	0.000	0.000	0.000
251	A	254	VAL	0	0.004	-0.013	65.226	0.001	0.001	0.000	0.000	0.000	0.000
252	A	255	ASN	0	-0.003	-0.015	61.245	0.001	0.001	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.925	0.983	65.056	0.028	0.028	0.000	0.000	0.000	0.000
254	A	257	THR	0	-0.072	-0.049	67.652	0.001	0.001	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.825	-0.879	60.900	-0.040	-0.040	0.000	0.000	0.000	0.000
256	A	259	SER	0	-0.034	-0.019	62.858	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.031	0.037	59.995	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	261	VAL	0	-0.056	-0.030	60.077	0.002	0.002	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.853	0.934	59.590	0.041	0.041	0.000	0.000	0.000	0.000
260	A	263	ILE	0	0.016	0.011	59.236	0.002	0.002	0.000	0.000	0.000	0.000
261	A	264	THR	0	-0.026	-0.016	60.162	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	265	HIS	0	0.057	0.011	60.009	0.002	0.002	0.000	0.000	0.000	0.000
263	A	266	ILE	0	-0.025	-0.019	61.942	0.000	0.000	0.000	0.000	0.000	0.000
264	A	267	PRO	0	-0.027	-0.010	62.773	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	THR	0	-0.002	0.007	58.555	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	GLY	0	-0.036	-0.002	60.123	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	270	ILE	0	0.004	0.013	54.322	0.000	0.000	0.000	0.000	0.000	0.000
268	A	271	VAL	0	0.003	-0.005	57.147	0.001	0.001	0.000	0.000	0.000	0.000
269	A	272	THR	0	-0.002	-0.006	54.304	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	273	GLN	0	0.039	0.014	55.480	0.005	0.005	0.000	0.000	0.000	0.000
271	A	274	CYS	0	0.006	0.041	54.966	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	275	GLN	0	-0.027	-0.039	55.465	0.003	0.003	0.000	0.000	0.000	0.000
273	A	276	ASN	0	0.019	0.012	51.148	0.003	0.003	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.772	-0.856	54.561	-0.047	-0.047	0.000	0.000	0.000	0.000
275	A	278	ARG	1	0.936	0.964	56.869	0.040	0.040	0.000	0.000	0.000	0.000
276	A	279	SER	0	-0.070	-0.035	59.863	0.002	0.002	0.000	0.000	0.000	0.000
277	A	280	GLN	0	0.026	0.007	60.748	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	281	HIS	0	-0.026	-0.028	60.382	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	LYS	1	0.905	0.949	54.719	0.050	0.050	0.000	0.000	0.000	0.000
280	A	283	ASN	0	0.039	-0.001	57.349	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	284	LYS	1	0.865	0.926	58.197	0.045	0.045	0.000	0.000	0.000	0.000
282	A	285	ASP	-1	-0.845	-0.920	57.464	-0.048	-0.048	0.000	0.000	0.000	0.000
283	A	286	GLN	0	0.008	-0.006	50.946	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	287	ALA	0	0.033	0.016	54.200	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	288	MET	0	-0.007	-0.001	56.343	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.826	0.906	51.459	0.062	0.062	0.000	0.000	0.000	0.000
287	A	290	GLN	0	0.037	0.000	51.173	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	291	MET	0	-0.047	-0.013	52.552	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.825	0.903	53.355	0.058	0.058	0.000	0.000	0.000	0.000
290	A	293	ALA	0	0.032	0.032	48.914	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	294	LYS	1	0.775	0.869	50.097	0.060	0.060	0.000	0.000	0.000	0.000
292	A	295	LEU	0	-0.022	-0.015	51.924	0.000	0.000	0.000	0.000	0.000	0.000
293	A	296	TYR	0	0.008	-0.002	46.516	0.002	0.002	0.000	0.000	0.000	0.000
294	A	297	GLU	-1	-0.788	-0.859	45.794	-0.087	-0.087	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.017	-0.018	49.165	0.000	0.000	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.830	-0.903	52.227	-0.059	-0.059	0.000	0.000	0.000	0.000
297	A	300	MET	0	-0.015	0.011	44.486	0.001	0.001	0.000	0.000	0.000	0.000
298	A	301	GLN	0	-0.074	-0.058	47.382	0.001	0.001	0.000	0.000	0.000	0.000
299	A	302	LYS	1	0.828	0.895	49.237	0.060	0.060	0.000	0.000	0.000	0.000
300	A	303	LYS	1	0.848	0.901	49.353	0.065	0.065	0.000	0.000	0.000	0.000
301	A	304	ASN	0	0.026	0.006	45.173	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.008	0.024	47.799	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	306	GLU	-1	-0.834	-0.906	50.307	-0.064	-0.064	0.000	0.000	0.000	0.000
304	A	307	LYS	1	0.828	0.917	45.421	0.088	0.088	0.000	0.000	0.000	0.000
305	A	308	GLN	0	-0.059	-0.030	44.683	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.013	0.010	48.267	0.001	0.001	0.000	0.000	0.000	0.000
307	A	310	MET	0	-0.054	-0.042	49.122	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	311	GLU	-1	-0.928	-0.946	52.439	-0.057	-0.057	0.000	0.000	0.000	0.000
309	A	312	ASP	-1	-0.882	-0.948	55.048	-0.052	-0.052	0.000	0.000	0.000	0.000
310	A	313	ASN	0	-0.134	-0.084	58.310	0.001	0.001	0.000	0.000	0.000	0.000
311	A	314	LYS	1	0.903	0.969	48.966	0.073	0.073	0.000	0.000	0.000	0.000
312	A	315	SER	0	-0.032	-0.025	53.860	0.001	0.001	0.000	0.000	0.000	0.000
313	A	316	ASP	-1	-0.832	-0.910	52.410	-0.068	-0.068	0.000	0.000	0.000	0.000
314	A	317	ILE	0	-0.040	-0.025	46.437	0.000	0.000	0.000	0.000	0.000	0.000
315	A	318	GLY	0	-0.012	-0.008	49.418	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	319	TRP	0	0.045	0.020	47.009	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	320	GLY	0	-0.011	-0.003	47.174	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	321	SER	0	-0.027	-0.004	45.710	0.001	0.001	0.000	0.000	0.000	0.000
319	A	322	GLN	0	0.009	-0.004	46.097	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	323	ILE	0	0.020	0.023	40.392	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	324	ARG	1	0.758	0.848	36.762	0.104	0.104	0.000	0.000	0.000	0.000
322	A	325	SER	0	-0.044	-0.016	40.788	0.007	0.007	0.000	0.000	0.000	0.000
323	A	326	TYR	0	0.032	-0.017	39.389	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	327	VAL	0	0.003	-0.002	41.756	0.005	0.005	0.000	0.000	0.000	0.000
325	A	328	LEU	0	0.067	0.025	41.668	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	329	ASP	-1	-0.852	-0.900	42.868	-0.047	-0.047	0.000	0.000	0.000	0.000
327	A	330	ASP	-1	-0.825	-0.887	41.443	-0.061	-0.061	0.000	0.000	0.000	0.000
328	A	331	SER	0	-0.020	-0.004	37.444	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	332	ARG	1	0.748	0.843	37.292	0.070	0.070	0.000	0.000	0.000	0.000
330	A	333	ILE	0	-0.013	0.011	36.721	0.004	0.004	0.000	0.000	0.000	0.000
331	A	334	LYS	1	0.825	0.892	35.502	0.097	0.097	0.000	0.000	0.000	0.000
332	A	335	ASP	-1	-0.703	-0.827	35.511	-0.109	-0.109	0.000	0.000	0.000	0.000
333	A	336	LEU	0	-0.086	-0.057	37.483	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	337	ARG	1	0.802	0.903	37.499	0.111	0.111	0.000	0.000	0.000	0.000
335	A	338	THR	0	0.024	0.006	32.953	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	339	GLY	0	-0.031	0.001	33.556	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	340	VAL	0	0.020	0.014	30.396	0.004	0.004	0.000	0.000	0.000	0.000
338	A	341	GLU	-1	-0.819	-0.902	32.057	-0.083	-0.083	0.000	0.000	0.000	0.000
339	A	342	THR	0	0.009	0.019	30.812	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	343	ARG	1	0.857	0.891	32.601	0.085	0.085	0.000	0.000	0.000	0.000
341	A	344	ASN	0	0.027	0.038	31.350	0.012	0.012	0.000	0.000	0.000	0.000
342	A	345	THR	0	0.017	-0.003	34.051	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	346	GLN	0	0.022	0.015	36.478	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	347	ALA	0	0.069	0.029	31.871	0.000	0.000	0.000	0.000	0.000	0.000
345	A	348	VAL	0	-0.014	0.001	33.000	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	349	LEU	0	-0.004	-0.010	35.020	0.000	0.000	0.000	0.000	0.000	0.000
347	A	350	ASP	-1	-0.817	-0.880	35.652	-0.073	-0.073	0.000	0.000	0.000	0.000
348	A	351	GLY	0	0.079	0.058	35.058	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	352	SER	0	-0.014	-0.006	30.496	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	353	LEU	0	-0.005	-0.031	31.815	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	354	ASP	-1	-0.741	-0.838	28.098	-0.170	-0.170	0.000	0.000	0.000	0.000
352	A	355	GLN	0	-0.017	-0.007	28.079	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	356	PHE	0	-0.029	-0.035	29.078	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	357	ILE	0	0.015	0.033	31.816	0.001	0.001	0.000	0.000	0.000	0.000
355	A	358	GLU	-1	-0.777	-0.881	24.730	-0.254	-0.254	0.000	0.000	0.000	0.000
356	A	359	ALA	0	-0.045	-0.023	28.896	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	360	SER	0	-0.052	-0.049	30.117	0.006	0.006	0.000	0.000	0.000	0.000
358	A	361	LEU	0	0.007	0.012	30.647	0.004	0.004	0.000	0.000	0.000	0.000
359	A	362	LYS	1	0.851	0.915	24.109	0.250	0.250	0.000	0.000	0.000	0.000
360	A	363	ALA	0	-0.074	-0.026	29.562	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	364	GLY	0	-0.014	0.003	32.717	0.008	0.008	0.000	0.000	0.000	0.000
362	A	365	LEU	0	-0.055	-0.030	34.613	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)