FMO DATABASE

FMODB ID: 82YVY

Calculation Name: 3VX8-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VX8

Chain ID: D

ChEMBL ID:

UniProt ID: Q0WWQ1

Base Structure: X-ray

Registration Date: 2023-06-20

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	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4458713.538202
FMO2-HF: Nuclear repulsion	4339928.660262
FMO2-HF: Total energy	-118784.877939
FMO2-MP2: Total energy	-119135.005039

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(D:9:ILE)

Summations of interaction energy for fragment #1(D:9: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.
-7.856	-2.606	1.247	-2.338	-4.16	-0.009

Interaction energy analysis for fragmet #1(D:9:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.008

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	D	11	LEU	0	0.011	-0.003	3.029	-2.753	-0.108	0.135	-1.317	-1.463	-0.004
4	D	12	GLN	0	-0.035	-0.015	5.130	0.684	0.684	0.000	0.000	0.000	0.000
5	D	13	PHE	0	0.016	0.003	6.957	-0.089	-0.089	0.000	0.000	0.000	0.000
6	D	14	ALA	0	0.005	0.005	10.579	0.113	0.113	0.000	0.000	0.000	0.000
7	D	15	PRO	0	-0.056	-0.038	13.144	0.004	0.004	0.000	0.000	0.000	0.000
8	D	16	LEU	0	0.032	0.023	16.273	-0.013	-0.013	0.000	0.000	0.000	0.000
9	D	17	ASN	0	-0.037	-0.013	19.318	0.043	0.043	0.000	0.000	0.000	0.000
10	D	18	SER	0	-0.027	-0.042	22.384	-0.011	-0.011	0.000	0.000	0.000	0.000
11	D	19	SER	0	-0.041	-0.018	26.034	0.007	0.007	0.000	0.000	0.000	0.000
12	D	20	VAL	0	-0.015	-0.006	29.233	-0.003	-0.003	0.000	0.000	0.000	0.000
13	D	21	ASP	-1	-0.847	-0.907	32.726	-0.063	-0.063	0.000	0.000	0.000	0.000
14	D	22	GLU	-1	-0.853	-0.952	35.619	-0.038	-0.038	0.000	0.000	0.000	0.000
15	D	23	GLY	0	0.037	0.006	38.787	0.004	0.004	0.000	0.000	0.000	0.000
16	D	24	PHE	0	-0.020	-0.001	36.174	0.003	0.003	0.000	0.000	0.000	0.000
17	D	25	TRP	0	0.042	0.001	34.319	0.004	0.004	0.000	0.000	0.000	0.000
18	D	26	HIS	0	-0.032	0.014	40.003	0.004	0.004	0.000	0.000	0.000	0.000
19	D	27	SER	0	0.030	0.003	41.814	0.002	0.002	0.000	0.000	0.000	0.000
20	D	28	PHE	0	0.018	-0.001	40.208	0.002	0.002	0.000	0.000	0.000	0.000
21	D	29	SER	0	-0.034	-0.031	42.345	0.004	0.004	0.000	0.000	0.000	0.000
22	D	30	SER	0	0.012	0.008	44.957	0.002	0.002	0.000	0.000	0.000	0.000
23	D	31	LEU	0	-0.007	0.003	42.731	0.001	0.001	0.000	0.000	0.000	0.000
24	D	32	LYS	1	0.866	0.926	43.995	0.017	0.017	0.000	0.000	0.000	0.000
25	D	33	LEU	0	-0.060	-0.032	46.296	0.003	0.003	0.000	0.000	0.000	0.000
26	D	34	ASP	-1	-0.916	-0.938	49.735	-0.024	-0.024	0.000	0.000	0.000	0.000
27	D	35	LYS	1	0.892	0.951	45.967	0.035	0.035	0.000	0.000	0.000	0.000
28	D	36	LEU	0	-0.052	-0.024	43.389	0.001	0.001	0.000	0.000	0.000	0.000
29	D	37	GLY	0	0.061	0.036	48.023	0.002	0.002	0.000	0.000	0.000	0.000
30	D	38	ILE	0	-0.061	-0.053	48.092	0.000	0.000	0.000	0.000	0.000	0.000
31	D	39	ASP	-1	-0.863	-0.920	45.775	-0.017	-0.017	0.000	0.000	0.000	0.000
32	D	40	ASP	-1	-0.991	-1.001	42.409	-0.008	-0.008	0.000	0.000	0.000	0.000
33	D	41	SER	0	-0.030	-0.015	41.302	0.001	0.001	0.000	0.000	0.000	0.000
34	D	42	PRO	0	-0.064	-0.030	36.972	-0.002	-0.002	0.000	0.000	0.000	0.000
35	D	43	ILE	0	0.025	0.021	37.850	-0.001	-0.001	0.000	0.000	0.000	0.000
36	D	44	SER	0	-0.038	-0.017	35.926	-0.001	-0.001	0.000	0.000	0.000	0.000
37	D	45	ILE	0	-0.040	-0.017	32.818	0.002	0.002	0.000	0.000	0.000	0.000
38	D	46	THR	0	0.007	0.008	33.045	-0.004	-0.004	0.000	0.000	0.000	0.000
39	D	47	GLY	0	-0.046	-0.016	29.743	0.004	0.004	0.000	0.000	0.000	0.000
40	D	48	PHE	0	0.016	0.004	30.042	-0.004	-0.004	0.000	0.000	0.000	0.000
41	D	49	TYR	0	0.017	0.004	22.326	0.007	0.007	0.000	0.000	0.000	0.000
42	D	50	GLY	0	0.054	0.018	25.358	0.006	0.006	0.000	0.000	0.000	0.000
43	D	51	PRO	0	0.029	0.026	22.581	-0.004	-0.004	0.000	0.000	0.000	0.000
44	D	52	CYS	0	-0.045	-0.017	20.829	0.025	0.025	0.000	0.000	0.000	0.000
45	D	53	GLY	0	0.046	0.040	22.772	-0.008	-0.008	0.000	0.000	0.000	0.000
46	D	54	HIS	0	-0.002	-0.020	24.396	0.004	0.004	0.000	0.000	0.000	0.000
47	D	55	PRO	0	0.052	0.014	21.454	-0.007	-0.007	0.000	0.000	0.000	0.000
48	D	56	GLN	0	-0.016	-0.024	20.469	-0.012	-0.012	0.000	0.000	0.000	0.000
49	D	57	VAL	0	-0.048	-0.015	21.986	0.013	0.013	0.000	0.000	0.000	0.000
50	D	58	SER	0	-0.043	-0.003	19.367	-0.002	-0.002	0.000	0.000	0.000	0.000
51	D	59	ASN	0	-0.024	-0.012	21.501	0.037	0.037	0.000	0.000	0.000	0.000
52	D	60	HIS	0	-0.028	-0.023	22.496	-0.005	-0.005	0.000	0.000	0.000	0.000
53	D	61	LEU	0	-0.022	-0.009	24.605	-0.003	-0.003	0.000	0.000	0.000	0.000
54	D	62	THR	0	-0.043	-0.021	26.101	0.014	0.014	0.000	0.000	0.000	0.000
55	D	63	LEU	0	0.008	0.006	29.618	-0.003	-0.003	0.000	0.000	0.000	0.000
56	D	64	LEU	0	0.026	0.000	32.628	0.004	0.004	0.000	0.000	0.000	0.000
57	D	65	SER	0	0.021	-0.002	36.146	0.003	0.003	0.000	0.000	0.000	0.000
58	D	66	GLU	-1	-0.907	-0.969	37.668	-0.075	-0.075	0.000	0.000	0.000	0.000
59	D	67	SER	0	-0.044	-0.008	34.473	-0.001	-0.001	0.000	0.000	0.000	0.000
60	D	68	LEU	0	-0.023	-0.010	36.907	0.002	0.002	0.000	0.000	0.000	0.000
61	D	69	PRO	0	0.001	0.012	40.031	0.000	0.000	0.000	0.000	0.000	0.000
62	D	82	GLY	0	0.067	0.039	36.162	0.003	0.003	0.000	0.000	0.000	0.000
63	D	83	ASN	0	-0.083	-0.054	35.170	-0.003	-0.003	0.000	0.000	0.000	0.000
64	D	84	ARG	1	0.953	0.962	31.962	0.154	0.154	0.000	0.000	0.000	0.000
65	D	85	ASN	0	-0.050	-0.032	30.669	-0.018	-0.018	0.000	0.000	0.000	0.000
66	D	86	LYS	1	0.882	0.946	31.170	0.098	0.098	0.000	0.000	0.000	0.000
67	D	87	CYS	0	0.003	0.021	28.096	0.001	0.001	0.000	0.000	0.000	0.000
68	D	88	PRO	0	0.035	0.006	29.713	0.001	0.001	0.000	0.000	0.000	0.000
69	D	89	VAL	0	0.010	0.023	26.468	-0.007	-0.007	0.000	0.000	0.000	0.000
70	D	90	PRO	0	0.015	0.016	29.224	0.012	0.012	0.000	0.000	0.000	0.000
71	D	91	GLY	0	0.064	0.013	29.547	-0.006	-0.006	0.000	0.000	0.000	0.000
72	D	92	ILE	0	-0.096	-0.042	31.026	0.005	0.005	0.000	0.000	0.000	0.000
73	D	93	LEU	0	0.003	-0.002	32.314	0.000	0.000	0.000	0.000	0.000	0.000
74	D	94	TYR	0	0.039	0.003	33.385	0.004	0.004	0.000	0.000	0.000	0.000
75	D	95	ASN	0	0.051	0.032	36.052	0.002	0.002	0.000	0.000	0.000	0.000
76	D	96	THR	0	0.020	0.008	37.967	0.001	0.001	0.000	0.000	0.000	0.000
77	D	97	ASN	0	0.037	0.016	40.587	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	98	THR	0	0.023	0.011	43.469	0.000	0.000	0.000	0.000	0.000	0.000
79	D	99	VAL	0	0.059	0.018	39.518	0.000	0.000	0.000	0.000	0.000	0.000
80	D	100	GLU	-1	-0.926	-0.982	39.649	0.017	0.017	0.000	0.000	0.000	0.000
81	D	101	SER	0	-0.012	-0.007	39.903	0.003	0.003	0.000	0.000	0.000	0.000
82	D	102	PHE	0	-0.007	0.008	32.708	0.002	0.002	0.000	0.000	0.000	0.000
83	D	103	ASN	0	-0.068	-0.042	35.474	0.001	0.001	0.000	0.000	0.000	0.000
84	D	104	LYS	1	0.890	0.943	35.539	-0.025	-0.025	0.000	0.000	0.000	0.000
85	D	105	LEU	0	0.033	0.036	34.259	0.002	0.002	0.000	0.000	0.000	0.000
86	D	106	ASP	-1	-0.863	-0.920	31.772	0.041	0.041	0.000	0.000	0.000	0.000
87	D	107	LYS	1	0.963	0.978	27.903	-0.032	-0.032	0.000	0.000	0.000	0.000
88	D	108	GLN	0	0.000	-0.009	25.710	-0.009	-0.009	0.000	0.000	0.000	0.000
89	D	109	SER	0	-0.040	-0.038	27.662	-0.007	-0.007	0.000	0.000	0.000	0.000
90	D	110	LEU	0	0.047	0.030	29.835	-0.005	-0.005	0.000	0.000	0.000	0.000
91	D	111	LEU	0	-0.013	-0.007	22.236	-0.008	-0.008	0.000	0.000	0.000	0.000
92	D	112	LYS	1	0.958	0.971	24.176	-0.070	-0.070	0.000	0.000	0.000	0.000
93	D	113	ALA	0	0.009	0.017	26.812	-0.005	-0.005	0.000	0.000	0.000	0.000
94	D	114	GLU	-1	-0.839	-0.928	27.750	-0.051	-0.051	0.000	0.000	0.000	0.000
95	D	115	ALA	0	0.006	0.006	23.770	-0.012	-0.012	0.000	0.000	0.000	0.000
96	D	116	ASN	0	-0.028	-0.021	25.625	-0.014	-0.014	0.000	0.000	0.000	0.000
97	D	117	LYS	1	0.897	0.947	28.207	0.044	0.044	0.000	0.000	0.000	0.000
98	D	118	ILE	0	0.009	0.017	23.275	-0.004	-0.004	0.000	0.000	0.000	0.000
99	D	119	TRP	0	-0.014	-0.016	21.067	-0.021	-0.021	0.000	0.000	0.000	0.000
100	D	120	GLU	-1	-0.904	-0.956	26.285	-0.054	-0.054	0.000	0.000	0.000	0.000
101	D	121	ASP	-1	-0.882	-0.940	28.478	-0.096	-0.096	0.000	0.000	0.000	0.000
102	D	122	ILE	0	-0.065	-0.036	22.504	-0.011	-0.011	0.000	0.000	0.000	0.000
103	D	123	GLN	0	-0.028	-0.018	24.422	-0.002	-0.002	0.000	0.000	0.000	0.000
104	D	124	SER	0	-0.063	-0.019	28.360	0.000	0.000	0.000	0.000	0.000	0.000
105	D	125	GLY	0	0.012	0.012	29.085	0.000	0.000	0.000	0.000	0.000	0.000
106	D	126	LYS	1	0.971	0.968	30.151	0.071	0.071	0.000	0.000	0.000	0.000
107	D	127	ALA	0	-0.002	0.001	26.165	-0.003	-0.003	0.000	0.000	0.000	0.000
108	D	128	LEU	0	-0.048	-0.020	26.872	-0.018	-0.018	0.000	0.000	0.000	0.000
109	D	129	GLU	-1	-1.005	-1.014	28.145	-0.116	-0.116	0.000	0.000	0.000	0.000
110	D	130	ASP	-1	-0.809	-0.888	30.624	-0.143	-0.143	0.000	0.000	0.000	0.000
111	D	131	PRO	0	0.016	0.022	25.175	0.001	0.001	0.000	0.000	0.000	0.000
112	D	132	SER	0	-0.078	-0.062	25.611	-0.011	-0.011	0.000	0.000	0.000	0.000
113	D	133	VAL	0	0.007	-0.007	27.647	0.006	0.006	0.000	0.000	0.000	0.000
114	D	134	LEU	0	-0.020	-0.009	21.716	0.006	0.006	0.000	0.000	0.000	0.000
115	D	135	PRO	0	-0.096	-0.036	22.225	0.000	0.000	0.000	0.000	0.000	0.000
116	D	136	ARG	1	0.969	1.005	23.317	0.096	0.096	0.000	0.000	0.000	0.000
117	D	137	PHE	0	-0.038	-0.023	24.599	0.000	0.000	0.000	0.000	0.000	0.000
118	D	138	LEU	0	-0.034	-0.019	26.553	0.008	0.008	0.000	0.000	0.000	0.000
119	D	139	VAL	0	-0.005	0.007	28.019	0.000	0.000	0.000	0.000	0.000	0.000
120	D	140	ILE	0	-0.013	0.013	30.382	0.004	0.004	0.000	0.000	0.000	0.000
121	D	141	SER	0	-0.021	-0.063	32.730	-0.002	-0.002	0.000	0.000	0.000	0.000
122	D	142	PHE	0	-0.025	0.000	35.493	0.003	0.003	0.000	0.000	0.000	0.000
123	D	143	ALA	0	0.029	0.015	38.794	-0.001	-0.001	0.000	0.000	0.000	0.000
124	D	144	ASP	-1	-0.844	-0.915	41.107	-0.004	-0.004	0.000	0.000	0.000	0.000
125	D	145	LEU	0	0.025	0.002	43.863	-0.001	-0.001	0.000	0.000	0.000	0.000
126	D	146	LYS	1	0.894	0.954	46.521	0.005	0.005	0.000	0.000	0.000	0.000
127	D	147	LYS	1	0.904	0.942	45.447	-0.001	-0.001	0.000	0.000	0.000	0.000
128	D	148	TRP	0	0.052	0.028	44.113	0.001	0.001	0.000	0.000	0.000	0.000
129	D	149	SER	0	-0.039	-0.007	40.510	-0.002	-0.002	0.000	0.000	0.000	0.000
130	D	150	PHE	0	0.067	0.029	37.710	0.001	0.001	0.000	0.000	0.000	0.000
131	D	151	ARG	1	0.914	0.961	33.647	-0.012	-0.012	0.000	0.000	0.000	0.000
132	D	152	TYR	0	0.035	0.012	29.906	-0.001	-0.001	0.000	0.000	0.000	0.000
133	D	153	TRP	0	-0.063	-0.061	25.078	0.011	0.011	0.000	0.000	0.000	0.000
134	D	154	PHE	0	0.069	0.043	25.634	0.001	0.001	0.000	0.000	0.000	0.000
135	D	155	ALA	0	0.024	-0.009	24.013	0.009	0.009	0.000	0.000	0.000	0.000
136	D	156	PHE	0	-0.007	-0.002	20.586	-0.007	-0.007	0.000	0.000	0.000	0.000
137	D	157	PRO	0	-0.028	-0.013	20.352	-0.008	-0.008	0.000	0.000	0.000	0.000
138	D	158	ALA	0	0.047	0.051	16.790	-0.016	-0.016	0.000	0.000	0.000	0.000
139	D	159	PHE	0	0.014	-0.010	18.201	0.035	0.035	0.000	0.000	0.000	0.000
140	D	160	VAL	0	-0.089	-0.058	13.537	-0.057	-0.057	0.000	0.000	0.000	0.000
141	D	161	LEU	0	-0.018	-0.006	12.784	0.028	0.028	0.000	0.000	0.000	0.000
142	D	162	ASP	-1	-0.833	-0.905	13.385	0.129	0.129	0.000	0.000	0.000	0.000
143	D	163	PRO	0	-0.025	-0.001	10.384	0.128	0.128	0.000	0.000	0.000	0.000
144	D	164	PRO	0	-0.042	-0.025	7.813	-0.167	-0.167	0.000	0.000	0.000	0.000
145	D	165	VAL	0	0.055	0.025	7.446	0.051	0.051	0.000	0.000	0.000	0.000
146	D	166	SER	0	0.040	0.033	3.174	-0.201	0.205	0.012	-0.125	-0.293	0.000
147	D	167	LEU	0	-0.040	-0.021	2.370	-0.142	0.879	1.022	-0.419	-1.625	-0.002
148	D	168	ILE	0	-0.026	-0.003	3.423	-3.103	-2.107	0.079	-0.458	-0.617	-0.003
149	D	169	GLU	-1	-0.928	-0.979	4.322	-1.581	-1.399	-0.001	-0.019	-0.162	0.000
150	D	170	LEU	0	-0.052	-0.037	6.448	0.096	0.096	0.000	0.000	0.000	0.000
151	D	171	LYS	1	0.930	0.970	8.602	0.828	0.828	0.000	0.000	0.000	0.000
152	D	172	PRO	0	0.054	0.029	11.931	0.012	0.012	0.000	0.000	0.000	0.000
153	D	173	ALA	0	-0.008	-0.008	15.422	-0.003	-0.003	0.000	0.000	0.000	0.000
154	D	174	SER	0	0.001	-0.004	17.641	0.011	0.011	0.000	0.000	0.000	0.000
155	D	175	GLU	-1	-0.934	-0.967	15.259	-0.432	-0.432	0.000	0.000	0.000	0.000
156	D	176	TYR	0	-0.114	-0.044	14.401	0.011	0.011	0.000	0.000	0.000	0.000
157	D	177	PHE	0	-0.028	-0.011	16.576	0.017	0.017	0.000	0.000	0.000	0.000
158	D	178	SER	0	0.042	0.035	20.234	0.012	0.012	0.000	0.000	0.000	0.000
159	D	179	SER	0	0.012	-0.020	23.210	0.002	0.002	0.000	0.000	0.000	0.000
160	D	180	GLU	-1	-0.936	-0.965	25.888	-0.188	-0.188	0.000	0.000	0.000	0.000
161	D	181	GLU	-1	-0.863	-0.936	22.863	-0.330	-0.330	0.000	0.000	0.000	0.000
162	D	182	ALA	0	-0.032	-0.022	24.128	0.000	0.000	0.000	0.000	0.000	0.000
163	D	183	GLU	-1	-0.898	-0.952	25.269	-0.181	-0.181	0.000	0.000	0.000	0.000
164	D	184	SER	0	0.002	0.007	28.295	0.012	0.012	0.000	0.000	0.000	0.000
165	D	185	VAL	0	-0.002	-0.004	23.376	0.006	0.006	0.000	0.000	0.000	0.000
166	D	186	SER	0	-0.003	-0.003	26.627	0.000	0.000	0.000	0.000	0.000	0.000
167	D	187	ALA	0	0.000	0.007	27.854	0.008	0.008	0.000	0.000	0.000	0.000
168	D	188	ALA	0	0.056	0.039	28.452	0.007	0.007	0.000	0.000	0.000	0.000
169	D	189	CYS	0	-0.077	-0.043	25.481	-0.006	-0.006	0.000	0.000	0.000	0.000
170	D	190	ASN	0	-0.006	-0.029	28.282	-0.003	-0.003	0.000	0.000	0.000	0.000
171	D	191	ASP	-1	-0.881	-0.926	31.449	-0.153	-0.153	0.000	0.000	0.000	0.000
172	D	192	TRP	0	-0.076	-0.033	28.388	0.011	0.011	0.000	0.000	0.000	0.000
173	D	193	ARG	1	0.791	0.894	28.005	0.199	0.199	0.000	0.000	0.000	0.000
174	D	194	ASP	-1	-0.883	-0.952	32.160	-0.137	-0.137	0.000	0.000	0.000	0.000
175	D	195	SER	0	-0.044	-0.003	35.310	0.014	0.014	0.000	0.000	0.000	0.000
176	D	196	ASP	-1	-0.885	-0.957	35.450	-0.113	-0.113	0.000	0.000	0.000	0.000
177	D	197	LEU	0	-0.048	-0.015	36.736	-0.001	-0.001	0.000	0.000	0.000	0.000
178	D	198	THR	0	-0.046	-0.030	32.043	0.001	0.001	0.000	0.000	0.000	0.000
179	D	199	THR	0	0.004	0.026	31.259	-0.010	-0.010	0.000	0.000	0.000	0.000
180	D	200	ASP	-1	-0.931	-0.973	30.245	-0.148	-0.148	0.000	0.000	0.000	0.000
181	D	201	VAL	0	0.040	0.034	27.947	0.002	0.002	0.000	0.000	0.000	0.000
182	D	202	PRO	0	-0.020	-0.023	24.277	-0.013	-0.013	0.000	0.000	0.000	0.000
183	D	203	PHE	0	-0.032	-0.029	20.110	-0.033	-0.033	0.000	0.000	0.000	0.000
184	D	204	PHE	0	0.014	0.010	22.651	0.014	0.014	0.000	0.000	0.000	0.000
185	D	205	LEU	0	0.036	0.018	22.513	-0.035	-0.035	0.000	0.000	0.000	0.000
186	D	206	VAL	0	-0.011	-0.015	21.493	0.023	0.023	0.000	0.000	0.000	0.000
187	D	207	SER	0	-0.031	-0.009	22.816	-0.018	-0.018	0.000	0.000	0.000	0.000
188	D	208	VAL	0	0.028	-0.009	22.873	0.016	0.016	0.000	0.000	0.000	0.000
189	D	209	SER	0	0.125	0.076	25.820	-0.003	-0.003	0.000	0.000	0.000	0.000
190	D	210	SER	0	-0.055	-0.004	26.589	-0.015	-0.015	0.000	0.000	0.000	0.000
191	D	211	ASP	-1	-1.015	-1.061	27.996	-0.163	-0.163	0.000	0.000	0.000	0.000
192	D	212	SER	0	-0.002	-0.006	27.125	-0.004	-0.004	0.000	0.000	0.000	0.000
193	D	213	LYS	1	0.960	0.999	28.204	0.171	0.171	0.000	0.000	0.000	0.000
194	D	214	ALA	0	-0.026	-0.003	26.144	-0.007	-0.007	0.000	0.000	0.000	0.000
195	D	215	SER	0	-0.036	-0.014	27.983	0.018	0.018	0.000	0.000	0.000	0.000
196	D	216	ILE	0	0.005	0.003	25.468	-0.010	-0.010	0.000	0.000	0.000	0.000
197	D	217	ARG	1	0.896	0.958	27.583	0.207	0.207	0.000	0.000	0.000	0.000
198	D	218	HIS	0	0.069	0.027	27.550	-0.021	-0.021	0.000	0.000	0.000	0.000
199	D	219	LEU	0	0.008	-0.011	23.015	-0.007	-0.007	0.000	0.000	0.000	0.000
200	D	220	LYS	1	0.936	0.972	26.907	0.133	0.133	0.000	0.000	0.000	0.000
201	D	221	ASP	-1	-0.892	-0.933	29.673	-0.158	-0.158	0.000	0.000	0.000	0.000
202	D	222	LEU	0	0.009	0.010	22.893	-0.009	-0.009	0.000	0.000	0.000	0.000
203	D	223	GLU	-1	-0.955	-0.991	27.000	-0.168	-0.168	0.000	0.000	0.000	0.000
204	D	224	ALA	0	-0.043	-0.007	28.657	0.012	0.012	0.000	0.000	0.000	0.000
205	D	225	CYS	0	-0.094	-0.050	27.955	-0.002	-0.002	0.000	0.000	0.000	0.000
206	D	226	GLN	0	0.022	0.024	22.703	0.004	0.004	0.000	0.000	0.000	0.000
207	D	227	GLY	0	0.010	-0.005	26.171	0.019	0.019	0.000	0.000	0.000	0.000
208	D	228	ASP	-1	-0.951	-0.965	26.131	-0.203	-0.203	0.000	0.000	0.000	0.000
209	D	229	HIS	0	-0.079	-0.049	26.671	-0.005	-0.005	0.000	0.000	0.000	0.000
210	D	230	GLN	0	0.040	0.018	25.688	0.009	0.009	0.000	0.000	0.000	0.000
211	D	231	LYS	1	0.927	0.988	19.202	0.404	0.404	0.000	0.000	0.000	0.000
212	D	232	LEU	0	0.047	0.013	20.680	0.018	0.018	0.000	0.000	0.000	0.000
213	D	233	LEU	0	-0.037	-0.015	16.051	-0.058	-0.058	0.000	0.000	0.000	0.000
214	D	234	PHE	0	0.030	0.012	17.451	0.050	0.050	0.000	0.000	0.000	0.000
215	D	235	GLY	0	-0.013	0.004	18.048	-0.058	-0.058	0.000	0.000	0.000	0.000
216	D	236	PHE	0	-0.003	-0.003	15.395	0.026	0.026	0.000	0.000	0.000	0.000
217	D	237	TYR	0	-0.038	-0.032	20.262	-0.028	-0.028	0.000	0.000	0.000	0.000
218	D	238	ASP	-1	-0.741	-0.882	15.904	-0.495	-0.495	0.000	0.000	0.000	0.000
219	D	239	PRO	0	0.000	0.000	18.560	0.013	0.013	0.000	0.000	0.000	0.000
220	D	240	CYS	0	-0.084	-0.022	13.984	0.049	0.049	0.000	0.000	0.000	0.000
221	D	241	HIS	0	0.105	0.031	17.675	-0.025	-0.025	0.000	0.000	0.000	0.000
222	D	242	LEU	0	-0.056	-0.029	13.084	-0.011	-0.011	0.000	0.000	0.000	0.000
223	D	243	PRO	0	0.050	0.040	12.977	-0.050	-0.050	0.000	0.000	0.000	0.000
224	D	244	SER	0	0.027	0.012	8.199	-0.015	-0.015	0.000	0.000	0.000	0.000
225	D	245	ASN	0	-0.055	-0.034	7.530	-0.137	-0.137	0.000	0.000	0.000	0.000
226	D	246	PRO	0	0.072	0.053	8.966	0.123	0.123	0.000	0.000	0.000	0.000
227	D	247	GLY	0	0.010	-0.015	12.056	0.064	0.064	0.000	0.000	0.000	0.000
228	D	248	TRP	0	-0.056	-0.054	13.794	-0.052	-0.052	0.000	0.000	0.000	0.000
229	D	249	PRO	0	0.000	-0.011	15.790	0.003	0.003	0.000	0.000	0.000	0.000
230	D	250	LEU	0	0.026	0.042	11.715	0.013	0.013	0.000	0.000	0.000	0.000
231	D	251	ARG	1	0.880	0.935	12.386	0.183	0.183	0.000	0.000	0.000	0.000
232	D	252	ASN	0	0.047	0.009	15.080	0.025	0.025	0.000	0.000	0.000	0.000
233	D	253	TYR	0	0.010	0.021	17.229	0.027	0.027	0.000	0.000	0.000	0.000
234	D	254	LEU	0	0.021	-0.006	12.077	0.009	0.009	0.000	0.000	0.000	0.000
235	D	255	ALA	0	-0.028	-0.006	16.310	0.023	0.023	0.000	0.000	0.000	0.000
236	D	256	LEU	0	0.015	0.012	18.567	0.032	0.032	0.000	0.000	0.000	0.000
237	D	257	ILE	0	-0.001	0.004	17.019	0.016	0.016	0.000	0.000	0.000	0.000
238	D	258	ARG	1	0.918	0.982	15.812	0.146	0.146	0.000	0.000	0.000	0.000
239	D	259	SER	0	-0.011	-0.003	18.484	0.032	0.032	0.000	0.000	0.000	0.000
240	D	260	ARG	1	0.946	0.992	21.804	0.168	0.168	0.000	0.000	0.000	0.000
241	D	261	TRP	0	0.014	-0.017	21.606	0.004	0.004	0.000	0.000	0.000	0.000
242	D	262	ASN	0	-0.066	-0.011	19.205	0.014	0.014	0.000	0.000	0.000	0.000
243	D	263	LEU	0	0.060	0.033	17.131	0.005	0.005	0.000	0.000	0.000	0.000
244	D	264	GLU	-1	-0.935	-0.949	13.716	-0.265	-0.265	0.000	0.000	0.000	0.000
245	D	265	THR	0	-0.024	-0.018	11.061	-0.081	-0.081	0.000	0.000	0.000	0.000
246	D	266	VAL	0	0.005	0.004	12.455	0.097	0.097	0.000	0.000	0.000	0.000
247	D	267	TRP	0	0.051	0.023	12.456	-0.208	-0.208	0.000	0.000	0.000	0.000
248	D	268	PHE	0	-0.011	-0.015	9.439	0.099	0.099	0.000	0.000	0.000	0.000
249	D	269	PHE	0	0.032	-0.012	14.857	-0.042	-0.042	0.000	0.000	0.000	0.000
250	D	270	CYS	0	-0.058	-0.021	14.381	0.013	0.013	0.000	0.000	0.000	0.000
251	D	271	TYR	0	0.007	0.003	17.025	0.009	0.009	0.000	0.000	0.000	0.000
252	D	272	ARG	1	0.800	0.884	14.030	0.511	0.511	0.000	0.000	0.000	0.000
253	D	273	GLU	-1	-0.832	-0.909	21.491	-0.210	-0.210	0.000	0.000	0.000	0.000
254	D	274	SER	0	0.007	-0.004	24.273	0.006	0.006	0.000	0.000	0.000	0.000
255	D	275	ARG	1	0.890	0.941	26.783	0.153	0.153	0.000	0.000	0.000	0.000
256	D	276	GLY	0	0.026	0.031	29.374	0.009	0.009	0.000	0.000	0.000	0.000
257	D	277	PHE	0	-0.002	0.004	29.317	0.007	0.007	0.000	0.000	0.000	0.000
258	D	278	ALA	0	0.056	0.026	25.775	-0.011	-0.011	0.000	0.000	0.000	0.000
259	D	279	ASP	-1	-0.856	-0.929	23.918	-0.268	-0.268	0.000	0.000	0.000	0.000
260	D	280	LEU	0	-0.003	-0.021	21.127	-0.029	-0.029	0.000	0.000	0.000	0.000
261	D	281	ASN	0	-0.017	-0.004	19.795	-0.038	-0.038	0.000	0.000	0.000	0.000
262	D	282	LEU	0	-0.043	-0.002	18.342	-0.024	-0.024	0.000	0.000	0.000	0.000
263	D	283	SER	0	-0.062	-0.038	17.545	-0.035	-0.035	0.000	0.000	0.000	0.000
264	D	284	LEU	0	-0.001	0.000	12.032	-0.028	-0.028	0.000	0.000	0.000	0.000
265	D	285	VAL	0	-0.021	0.008	13.990	0.039	0.039	0.000	0.000	0.000	0.000
266	D	286	GLY	0	0.020	0.007	10.382	-0.105	-0.105	0.000	0.000	0.000	0.000
267	D	287	GLN	0	0.010	0.025	9.103	0.290	0.290	0.000	0.000	0.000	0.000
268	D	288	ALA	0	-0.029	-0.021	7.981	-0.539	-0.539	0.000	0.000	0.000	0.000
269	D	289	SER	0	0.020	0.012	7.499	0.224	0.224	0.000	0.000	0.000	0.000
270	D	290	ILE	0	-0.030	-0.012	8.619	-0.004	-0.004	0.000	0.000	0.000	0.000
271	D	291	THR	0	0.014	0.003	9.776	-0.026	-0.026	0.000	0.000	0.000	0.000
272	D	292	LEU	0	0.021	0.071	12.030	0.082	0.082	0.000	0.000	0.000	0.000
273	D	293	SER	0	-0.109	-0.152	15.234	0.035	0.035	0.000	0.000	0.000	0.000
274	D	294	SER	0	0.094	0.049	17.034	-0.025	-0.025	0.000	0.000	0.000	0.000
275	D	295	GLY	0	-0.004	0.000	20.031	0.016	0.016	0.000	0.000	0.000	0.000
276	D	296	GLU	-1	-0.911	-0.968	20.804	0.018	0.018	0.000	0.000	0.000	0.000
277	D	297	SER	0	-0.103	-0.041	18.352	0.009	0.009	0.000	0.000	0.000	0.000
278	D	298	ALA	0	-0.048	-0.025	20.891	-0.016	-0.016	0.000	0.000	0.000	0.000
279	D	299	GLU	-1	-0.894	-0.952	23.127	-0.024	-0.024	0.000	0.000	0.000	0.000
280	D	300	THR	0	-0.056	-0.021	23.320	0.001	0.001	0.000	0.000	0.000	0.000
281	D	301	VAL	0	-0.019	-0.010	23.450	-0.007	-0.007	0.000	0.000	0.000	0.000
282	D	302	PRO	0	0.022	0.029	18.989	0.021	0.021	0.000	0.000	0.000	0.000
283	D	303	ASN	0	-0.024	-0.017	19.326	-0.022	-0.022	0.000	0.000	0.000	0.000
284	D	304	SER	0	0.056	0.022	19.086	-0.014	-0.014	0.000	0.000	0.000	0.000
285	D	305	VAL	0	-0.079	-0.051	16.318	0.031	0.031	0.000	0.000	0.000	0.000
286	D	306	GLY	0	0.030	0.027	19.101	-0.025	-0.025	0.000	0.000	0.000	0.000
287	D	307	TRP	0	-0.002	0.031	19.953	-0.006	-0.006	0.000	0.000	0.000	0.000
288	D	308	GLU	-1	-0.809	-0.878	21.099	-0.062	-0.062	0.000	0.000	0.000	0.000
289	D	309	LEU	0	-0.011	-0.005	17.918	0.020	0.020	0.000	0.000	0.000	0.000
290	D	310	ASN	0	-0.009	-0.004	22.387	-0.015	-0.015	0.000	0.000	0.000	0.000
291	D	311	LYS	1	0.982	0.974	23.735	0.021	0.021	0.000	0.000	0.000	0.000
292	D	312	GLY	0	0.037	0.022	20.713	0.011	0.011	0.000	0.000	0.000	0.000
293	D	313	LYS	1	0.941	0.978	21.175	-0.036	-0.036	0.000	0.000	0.000	0.000
294	D	314	ARG	1	0.969	0.981	19.079	-0.117	-0.117	0.000	0.000	0.000	0.000
295	D	315	VAL	0	-0.018	-0.002	24.731	0.007	0.007	0.000	0.000	0.000	0.000
296	D	316	PRO	0	0.021	0.018	27.615	-0.007	-0.007	0.000	0.000	0.000	0.000
297	D	317	ARG	1	0.897	0.951	24.632	0.057	0.057	0.000	0.000	0.000	0.000
298	D	318	SER	0	-0.025	-0.018	31.027	0.002	0.002	0.000	0.000	0.000	0.000
299	D	319	ILE	0	0.018	0.038	34.721	0.001	0.001	0.000	0.000	0.000	0.000
300	D	320	SER	0	-0.029	-0.029	36.672	0.002	0.002	0.000	0.000	0.000	0.000
301	D	321	LEU	0	0.004	0.004	39.344	-0.002	-0.002	0.000	0.000	0.000	0.000
302	D	322	ALA	0	0.020	0.021	42.509	-0.001	-0.001	0.000	0.000	0.000	0.000
303	D	323	ASN	0	-0.006	-0.021	44.140	0.001	0.001	0.000	0.000	0.000	0.000
304	D	324	SER	0	-0.050	-0.005	43.333	0.001	0.001	0.000	0.000	0.000	0.000
305	D	325	MET	0	-0.004	0.022	44.870	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:9:ILE)