FMO DATABASE

FMODB ID: VQMV1

Calculation Name: 2FRX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FRX

Chain ID: A

ChEMBL ID:

UniProt ID: P76273

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	459
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8522892.046014
FMO2-HF: Nuclear repulsion	8344454.16932
FMO2-HF: Total energy	-178437.876694
FMO2-MP2: Total energy	-178961.181802

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:7:TYR)

Summations of interaction energy for fragment #1(A:7:TYR)

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.
-33.828	-23.276	17.099	-9.695	-17.954	0.013

Interaction energy analysis for fragmet #1(A:7:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.015

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	9	PRO	0	0.019	0.019	2.787	-2.040	2.656	0.337	-1.714	-3.318	0.010
4	A	10	ASP	-1	-0.879	-0.938	4.283	0.261	0.587	0.004	-0.052	-0.278	0.000
5	A	11	ALA	0	-0.029	-0.025	7.372	-0.203	-0.203	0.000	0.000	0.000	0.000
6	A	12	PHE	0	0.053	0.025	6.550	-0.112	-0.112	0.000	0.000	0.000	0.000
7	A	13	LEU	0	0.080	0.044	6.223	0.074	0.074	0.000	0.000	0.000	0.000
8	A	14	THR	0	-0.086	-0.048	9.928	0.086	0.086	0.000	0.000	0.000	0.000
9	A	15	GLN	0	-0.045	-0.029	12.179	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	16	MET	0	0.017	0.026	10.731	0.042	0.042	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.846	0.928	13.319	0.158	0.158	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.942	-0.981	15.352	-0.196	-0.196	0.000	0.000	0.000	0.000
13	A	19	ALA	0	0.002	0.013	16.854	0.012	0.012	0.000	0.000	0.000	0.000
14	A	20	MET	0	-0.054	-0.012	14.984	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	21	PRO	0	-0.001	0.014	18.008	0.054	0.054	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.029	-0.032	20.293	0.039	0.039	0.000	0.000	0.000	0.000
17	A	23	THR	0	-0.029	-0.041	18.365	0.011	0.011	0.000	0.000	0.000	0.000
18	A	24	LEU	0	0.004	0.028	18.011	0.037	0.037	0.000	0.000	0.000	0.000
19	A	25	SER	0	0.019	-0.010	17.736	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	26	PHE	0	0.090	0.021	11.259	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	27	ASP	-1	-0.865	-0.934	13.393	-0.069	-0.069	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.840	-0.897	12.557	-0.143	-0.143	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.004	-0.031	9.832	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	30	LEU	0	0.038	0.029	8.244	-0.151	-0.151	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.006	-0.012	7.975	0.034	0.034	0.000	0.000	0.000	0.000
26	A	32	ALA	0	-0.088	-0.057	9.827	0.053	0.053	0.000	0.000	0.000	0.000
27	A	33	CYS	0	-0.036	-0.016	6.049	-0.112	-0.112	0.000	0.000	0.000	0.000
28	A	34	GLN	0	0.003	0.015	4.656	-0.410	-0.339	-0.001	-0.006	-0.064	0.000
29	A	35	ARG	1	0.877	0.960	6.528	0.591	0.591	0.000	0.000	0.000	0.000
30	A	36	PRO	0	0.051	0.020	9.799	-0.210	-0.210	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.028	0.005	11.092	0.043	0.043	0.000	0.000	0.000	0.000
32	A	38	ARG	1	0.824	0.910	13.608	0.325	0.325	0.000	0.000	0.000	0.000
33	A	39	ARG	1	0.926	0.954	17.336	0.091	0.091	0.000	0.000	0.000	0.000
34	A	40	SER	0	0.018	-0.009	19.705	0.014	0.014	0.000	0.000	0.000	0.000
35	A	41	ILE	0	-0.067	-0.032	21.744	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.897	0.938	25.153	0.233	0.233	0.000	0.000	0.000	0.000
37	A	43	VAL	0	0.054	0.037	27.705	0.004	0.004	0.000	0.000	0.000	0.000
38	A	44	ASN	0	-0.052	-0.042	31.448	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	45	THR	0	0.062	0.010	33.481	0.008	0.008	0.000	0.000	0.000	0.000
40	A	46	LEU	0	-0.050	0.000	36.135	0.006	0.006	0.000	0.000	0.000	0.000
41	A	47	LYS	1	0.820	0.926	36.660	0.120	0.120	0.000	0.000	0.000	0.000
42	A	48	ILE	0	0.007	0.014	36.330	0.009	0.009	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.004	-0.020	37.526	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	50	VAL	0	0.054	0.009	33.883	0.002	0.002	0.000	0.000	0.000	0.000
45	A	51	ALA	0	0.024	0.012	36.292	0.004	0.004	0.000	0.000	0.000	0.000
46	A	52	ASP	-1	-0.821	-0.870	38.815	-0.080	-0.080	0.000	0.000	0.000	0.000
47	A	53	PHE	0	0.006	0.002	31.293	0.004	0.004	0.000	0.000	0.000	0.000
48	A	54	LEU	0	-0.019	-0.016	32.949	0.004	0.004	0.000	0.000	0.000	0.000
49	A	55	GLN	0	-0.008	0.000	36.011	0.006	0.006	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.038	-0.022	37.397	0.006	0.006	0.000	0.000	0.000	0.000
51	A	57	THR	0	-0.047	-0.037	33.228	0.004	0.004	0.000	0.000	0.000	0.000
52	A	58	ALA	0	0.021	0.023	34.559	0.003	0.003	0.000	0.000	0.000	0.000
53	A	59	PRO	0	-0.042	-0.033	36.005	0.005	0.005	0.000	0.000	0.000	0.000
54	A	60	TYR	0	-0.121	-0.070	32.058	0.010	0.010	0.000	0.000	0.000	0.000
55	A	61	GLY	0	-0.019	0.009	32.082	0.004	0.004	0.000	0.000	0.000	0.000
56	A	62	TRP	0	-0.034	-0.019	28.021	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	63	THR	0	-0.011	-0.006	26.773	0.003	0.003	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.006	-0.007	26.708	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.033	-0.011	24.469	0.004	0.004	0.000	0.000	0.000	0.000
60	A	66	PRO	0	0.044	0.022	26.066	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	67	ILE	0	0.008	0.001	23.299	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	68	PRO	0	-0.029	-0.013	24.576	0.007	0.007	0.000	0.000	0.000	0.000
63	A	69	TRP	0	-0.026	-0.010	20.724	0.013	0.013	0.000	0.000	0.000	0.000
64	A	70	CYS	0	-0.033	-0.028	27.182	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	71	GLU	-1	-0.853	-0.900	29.044	-0.176	-0.176	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.902	-0.952	30.851	-0.177	-0.177	0.000	0.000	0.000	0.000
67	A	73	GLY	0	-0.023	-0.023	26.976	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	74	PHE	0	0.023	0.008	26.282	0.013	0.013	0.000	0.000	0.000	0.000
69	A	75	TRP	0	0.015	0.009	19.221	0.013	0.013	0.000	0.000	0.000	0.000
70	A	85	PRO	0	0.024	-0.020	24.671	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	86	LEU	0	0.030	0.015	22.241	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	87	GLY	0	0.042	0.030	25.242	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	88	SER	0	-0.084	-0.043	26.793	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	89	THR	0	0.046	0.037	29.574	0.015	0.015	0.000	0.000	0.000	0.000
75	A	90	ALA	0	0.059	0.028	31.485	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.708	-0.833	32.636	-0.085	-0.085	0.000	0.000	0.000	0.000
77	A	92	HIS	0	-0.094	-0.034	26.623	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	93	LEU	0	-0.028	-0.031	31.102	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	94	SER	0	-0.017	-0.001	33.502	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	95	GLY	0	-0.022	0.000	32.792	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	96	LEU	0	0.017	0.010	33.679	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	97	PHE	0	0.008	-0.006	26.651	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	98	TYR	0	-0.025	-0.034	23.841	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	99	ILE	0	-0.019	-0.004	21.229	0.001	0.001	0.000	0.000	0.000	0.000
85	A	100	GLN	0	-0.016	-0.002	21.255	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.803	-0.875	15.425	-0.637	-0.637	0.000	0.000	0.000	0.000
87	A	102	ALA	0	0.068	0.022	19.410	0.006	0.006	0.000	0.000	0.000	0.000
88	A	103	SER	0	0.037	0.010	17.394	0.048	0.048	0.000	0.000	0.000	0.000
89	A	104	SER	0	0.020	0.008	19.453	0.012	0.012	0.000	0.000	0.000	0.000
90	A	105	MET	0	-0.127	-0.050	21.421	0.035	0.035	0.000	0.000	0.000	0.000
91	A	106	LEU	0	-0.001	0.023	21.925	0.027	0.027	0.000	0.000	0.000	0.000
92	A	107	PRO	0	0.040	0.014	22.699	0.029	0.029	0.000	0.000	0.000	0.000
93	A	108	VAL	0	-0.001	-0.010	25.672	0.023	0.023	0.000	0.000	0.000	0.000
94	A	109	ALA	0	0.015	0.018	27.711	0.022	0.022	0.000	0.000	0.000	0.000
95	A	110	ALA	0	0.024	0.005	28.044	0.019	0.019	0.000	0.000	0.000	0.000
96	A	111	LEU	0	-0.068	-0.019	29.890	0.018	0.018	0.000	0.000	0.000	0.000
97	A	112	PHE	0	-0.032	-0.025	31.899	0.013	0.013	0.000	0.000	0.000	0.000
98	A	113	ALA	0	0.010	0.019	32.364	0.013	0.013	0.000	0.000	0.000	0.000
99	A	114	ASP	-1	-0.845	-0.921	34.358	-0.189	-0.189	0.000	0.000	0.000	0.000
100	A	115	GLY	0	-0.018	-0.006	37.802	0.005	0.005	0.000	0.000	0.000	0.000
101	A	116	ASN	0	-0.059	-0.016	35.787	0.015	0.015	0.000	0.000	0.000	0.000
102	A	117	ALA	0	0.014	-0.002	38.051	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	118	PRO	0	-0.032	0.003	36.337	0.008	0.008	0.000	0.000	0.000	0.000
104	A	119	GLN	0	0.004	-0.013	39.563	0.006	0.006	0.000	0.000	0.000	0.000
105	A	120	ARG	1	0.815	0.889	39.366	0.162	0.162	0.000	0.000	0.000	0.000
106	A	121	VAL	0	0.050	0.033	33.426	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	122	MET	0	-0.044	-0.006	31.642	0.006	0.006	0.000	0.000	0.000	0.000
108	A	123	ASP	-1	-0.815	-0.907	27.473	-0.355	-0.355	0.000	0.000	0.000	0.000
109	A	124	VAL	0	0.013	-0.002	26.809	0.007	0.007	0.000	0.000	0.000	0.000
110	A	125	ALA	0	0.008	0.004	22.922	0.004	0.004	0.000	0.000	0.000	0.000
111	A	126	ALA	0	0.042	0.031	24.531	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	127	ALA	0	-0.071	-0.005	24.209	0.008	0.008	0.000	0.000	0.000	0.000
113	A	128	PRO	0	-0.006	-0.027	21.162	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	129	GLY	0	0.083	0.005	24.039	0.034	0.034	0.000	0.000	0.000	0.000
115	A	130	SER	0	-0.030	-0.004	22.827	0.006	0.006	0.000	0.000	0.000	0.000
116	A	131	LYS	1	0.926	0.959	21.965	0.516	0.516	0.000	0.000	0.000	0.000
117	A	132	THR	0	0.019	-0.009	26.606	0.022	0.022	0.000	0.000	0.000	0.000
118	A	133	THR	0	-0.045	-0.028	28.402	0.022	0.022	0.000	0.000	0.000	0.000
119	A	134	GLN	0	0.036	0.020	26.889	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	135	ILE	0	0.012	0.000	29.550	0.014	0.014	0.000	0.000	0.000	0.000
121	A	136	SER	0	-0.019	-0.029	32.413	0.017	0.017	0.000	0.000	0.000	0.000
122	A	137	ALA	0	0.035	-0.005	33.588	0.010	0.010	0.000	0.000	0.000	0.000
123	A	138	ARG	1	0.899	0.955	32.308	0.206	0.206	0.000	0.000	0.000	0.000
124	A	139	MET	0	-0.093	-0.024	35.789	0.002	0.002	0.000	0.000	0.000	0.000
125	A	140	ASN	0	-0.039	-0.025	38.319	0.014	0.014	0.000	0.000	0.000	0.000
126	A	141	ASN	0	0.037	0.029	38.851	0.001	0.001	0.000	0.000	0.000	0.000
127	A	142	GLH	0	-0.007	-0.031	40.119	0.005	0.005	0.000	0.000	0.000	0.000
128	A	143	GLY	0	0.013	0.025	40.758	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	144	ALA	0	-0.076	-0.052	39.949	0.004	0.004	0.000	0.000	0.000	0.000
130	A	145	ILE	0	0.040	0.024	33.360	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	146	LEU	0	-0.047	-0.021	33.181	0.009	0.009	0.000	0.000	0.000	0.000
132	A	147	ALA	0	0.027	0.016	30.760	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	148	ASN	0	-0.003	-0.003	28.049	0.035	0.035	0.000	0.000	0.000	0.000
134	A	149	GLU	-1	-0.778	-0.898	23.704	-0.460	-0.460	0.000	0.000	0.000	0.000
135	A	150	PHE	0	0.015	0.019	23.150	0.026	0.026	0.000	0.000	0.000	0.000
136	A	151	SER	0	0.002	0.003	22.852	0.028	0.028	0.000	0.000	0.000	0.000
137	A	152	ALA	0	0.107	0.030	25.001	0.009	0.009	0.000	0.000	0.000	0.000
138	A	153	SER	0	-0.075	-0.039	24.075	0.011	0.011	0.000	0.000	0.000	0.000
139	A	154	ARG	1	0.923	0.935	20.718	0.482	0.482	0.000	0.000	0.000	0.000
140	A	155	VAL	0	0.073	0.045	25.284	0.004	0.004	0.000	0.000	0.000	0.000
141	A	156	LYS	1	0.905	0.948	27.731	0.220	0.220	0.000	0.000	0.000	0.000
142	A	157	VAL	0	-0.017	0.006	24.269	0.013	0.013	0.000	0.000	0.000	0.000
143	A	158	LEU	0	0.033	0.032	27.590	0.009	0.009	0.000	0.000	0.000	0.000
144	A	159	HIS	0	-0.045	-0.030	28.652	0.005	0.005	0.000	0.000	0.000	0.000
145	A	160	ALA	0	0.017	0.019	29.930	0.011	0.011	0.000	0.000	0.000	0.000
146	A	161	ASN	0	-0.027	-0.035	26.443	0.011	0.011	0.000	0.000	0.000	0.000
147	A	162	ILE	0	0.040	0.022	30.009	0.005	0.005	0.000	0.000	0.000	0.000
148	A	163	SER	0	-0.015	-0.013	32.788	0.012	0.012	0.000	0.000	0.000	0.000
149	A	164	ARG	1	0.853	0.940	28.254	0.189	0.189	0.000	0.000	0.000	0.000
150	A	165	CYS	0	-0.037	-0.020	31.581	0.004	0.004	0.000	0.000	0.000	0.000
151	A	166	GLY	0	0.001	0.017	34.461	0.005	0.005	0.000	0.000	0.000	0.000
152	A	167	ILE	0	-0.036	0.000	33.184	0.000	0.000	0.000	0.000	0.000	0.000
153	A	168	SER	0	-0.037	-0.027	37.247	0.004	0.004	0.000	0.000	0.000	0.000
154	A	169	ASN	0	-0.005	0.003	37.583	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	170	VAL	0	0.049	0.023	33.595	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	171	ALA	0	-0.041	-0.012	36.761	0.011	0.011	0.000	0.000	0.000	0.000
157	A	172	LEU	0	0.012	0.006	32.400	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	173	THR	0	-0.010	-0.025	32.344	0.016	0.016	0.000	0.000	0.000	0.000
159	A	174	HIS	0	0.000	0.004	29.417	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	175	PHE	0	-0.032	-0.023	30.311	0.017	0.017	0.000	0.000	0.000	0.000
161	A	176	ASP	-1	-0.839	-0.924	27.330	-0.308	-0.308	0.000	0.000	0.000	0.000
162	A	177	GLY	0	0.008	0.011	27.556	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.880	0.902	25.509	0.379	0.379	0.000	0.000	0.000	0.000
164	A	179	VAL	0	-0.043	0.018	29.484	0.020	0.020	0.000	0.000	0.000	0.000
165	A	180	PHE	0	0.002	-0.005	30.514	0.019	0.019	0.000	0.000	0.000	0.000
166	A	181	GLY	0	0.042	0.021	33.488	0.015	0.015	0.000	0.000	0.000	0.000
167	A	182	ALA	0	-0.041	-0.020	35.248	0.013	0.013	0.000	0.000	0.000	0.000
168	A	183	ALA	0	-0.078	-0.029	36.976	0.013	0.013	0.000	0.000	0.000	0.000
169	A	184	VAL	0	-0.066	-0.060	37.019	0.014	0.014	0.000	0.000	0.000	0.000
170	A	185	PRO	0	0.016	0.005	39.388	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	186	GLU	-1	-0.779	-0.834	39.391	-0.176	-0.176	0.000	0.000	0.000	0.000
172	A	187	MET	0	-0.074	-0.038	39.853	0.011	0.011	0.000	0.000	0.000	0.000
173	A	188	PHE	0	-0.020	-0.012	36.622	0.006	0.006	0.000	0.000	0.000	0.000
174	A	189	ASP	-1	-0.828	-0.916	38.783	-0.173	-0.173	0.000	0.000	0.000	0.000
175	A	190	ALA	0	0.029	0.017	34.732	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	191	ILE	0	-0.041	-0.015	30.475	0.002	0.002	0.000	0.000	0.000	0.000
177	A	192	LEU	0	0.023	0.015	25.582	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	193	LEU	0	-0.032	-0.011	24.908	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	194	ASP	-1	-0.794	-0.869	20.984	-0.622	-0.622	0.000	0.000	0.000	0.000
180	A	195	ALA	0	-0.009	0.003	20.845	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	196	PRO	0	-0.011	-0.012	17.855	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	197	CYS	0	-0.035	0.025	15.572	0.006	0.006	0.000	0.000	0.000	0.000
183	A	198	SER	0	-0.002	-0.021	10.473	-0.073	-0.073	0.000	0.000	0.000	0.000
184	A	199	GLY	0	-0.007	-0.014	10.017	-0.336	-0.336	0.000	0.000	0.000	0.000
185	A	200	GLU	-1	-0.733	-0.849	9.020	-1.878	-1.878	0.000	0.000	0.000	0.000
186	A	201	GLY	0	-0.034	-0.014	9.024	-0.139	-0.139	0.000	0.000	0.000	0.000
187	A	202	VAL	0	-0.052	-0.045	10.181	0.189	0.189	0.000	0.000	0.000	0.000
188	A	203	VAL	0	0.057	0.021	4.575	0.016	0.100	-0.001	-0.008	-0.074	0.000
189	A	204	ARG	1	0.746	0.885	6.048	0.751	0.751	0.000	0.000	0.000	0.000
190	A	205	LYS	1	0.741	0.865	8.471	1.034	1.034	0.000	0.000	0.000	0.000
191	A	206	ASP	-1	-0.853	-0.935	7.200	-1.555	-1.555	0.000	0.000	0.000	0.000
192	A	207	PRO	0	0.007	-0.002	3.956	-0.934	-0.686	0.000	-0.086	-0.161	0.000
193	A	208	ASP	-1	-0.844	-0.913	2.053	-9.380	-6.700	4.308	-3.010	-3.978	-0.039
194	A	209	ALA	0	-0.053	-0.008	4.095	-0.074	0.102	-0.001	-0.023	-0.153	0.000
195	A	210	LEU	0	0.002	-0.002	2.938	-0.456	0.320	0.088	-0.165	-0.700	0.000
196	A	211	LYS	1	0.790	0.881	2.074	-16.014	-14.510	12.363	-5.101	-8.765	0.045
197	A	212	ASN	0	-0.083	-0.019	3.155	-1.024	-1.033	0.002	0.470	-0.463	-0.003
198	A	213	TRP	0	0.019	-0.003	4.865	0.737	0.737	0.000	0.000	0.000	0.000
199	A	214	SER	0	-0.010	-0.047	6.324	-0.278	-0.278	0.000	0.000	0.000	0.000
200	A	215	PRO	0	0.041	0.013	9.024	0.148	0.148	0.000	0.000	0.000	0.000
201	A	216	GLU	-1	-0.864	-0.905	12.146	-0.888	-0.888	0.000	0.000	0.000	0.000
202	A	217	SER	0	0.024	0.005	11.038	0.039	0.039	0.000	0.000	0.000	0.000
203	A	218	ASN	0	-0.008	-0.003	11.451	-0.054	-0.054	0.000	0.000	0.000	0.000
204	A	219	GLN	0	-0.019	-0.008	14.105	0.121	0.121	0.000	0.000	0.000	0.000
205	A	220	GLU	-1	-0.969	-0.978	16.329	-0.597	-0.597	0.000	0.000	0.000	0.000
206	A	221	ILE	0	0.016	0.019	13.138	0.068	0.068	0.000	0.000	0.000	0.000
207	A	222	ALA	0	0.046	0.014	17.266	0.064	0.064	0.000	0.000	0.000	0.000
208	A	223	ALA	0	-0.059	-0.026	19.501	0.063	0.063	0.000	0.000	0.000	0.000
209	A	224	THR	0	-0.003	-0.007	20.268	0.060	0.060	0.000	0.000	0.000	0.000
210	A	225	GLN	0	-0.029	-0.037	17.291	0.074	0.074	0.000	0.000	0.000	0.000
211	A	226	ARG	1	0.943	0.988	21.592	0.509	0.509	0.000	0.000	0.000	0.000
212	A	227	GLU	-1	-0.836	-0.893	25.308	-0.348	-0.348	0.000	0.000	0.000	0.000
213	A	228	LEU	0	-0.033	-0.024	22.776	0.030	0.030	0.000	0.000	0.000	0.000
214	A	229	ILE	0	0.033	0.016	26.462	0.030	0.030	0.000	0.000	0.000	0.000
215	A	230	ASP	-1	-0.842	-0.882	28.121	-0.238	-0.238	0.000	0.000	0.000	0.000
216	A	231	SER	0	-0.021	-0.044	30.132	0.027	0.027	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.015	-0.007	29.879	0.019	0.019	0.000	0.000	0.000	0.000
218	A	233	PHE	0	0.011	-0.003	31.818	0.020	0.020	0.000	0.000	0.000	0.000
219	A	234	HIS	1	0.820	0.902	33.903	0.240	0.240	0.000	0.000	0.000	0.000
220	A	235	ALA	0	-0.054	-0.016	34.814	0.015	0.015	0.000	0.000	0.000	0.000
221	A	236	LEU	0	-0.003	0.006	35.017	0.006	0.006	0.000	0.000	0.000	0.000
222	A	237	ARG	1	0.890	0.945	37.343	0.169	0.169	0.000	0.000	0.000	0.000
223	A	238	PRO	0	0.029	0.006	40.193	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	239	GLY	0	-0.037	-0.023	41.568	0.008	0.008	0.000	0.000	0.000	0.000
225	A	240	GLY	0	-0.015	0.007	38.771	0.001	0.001	0.000	0.000	0.000	0.000
226	A	241	THR	0	0.011	-0.006	33.209	0.000	0.000	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.020	-0.019	29.592	0.001	0.001	0.000	0.000	0.000	0.000
228	A	243	VAL	0	-0.017	-0.017	26.685	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	244	TYR	0	-0.029	-0.023	20.962	0.008	0.008	0.000	0.000	0.000	0.000
230	A	245	SER	0	-0.018	-0.051	21.815	0.022	0.022	0.000	0.000	0.000	0.000
231	A	246	THR	0	0.002	-0.024	17.738	-0.052	-0.052	0.000	0.000	0.000	0.000
232	A	247	CYS	0	0.012	-0.001	14.254	0.043	0.043	0.000	0.000	0.000	0.000
233	A	248	THR	0	-0.002	-0.011	12.794	-0.293	-0.293	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.015	-0.010	11.352	0.155	0.155	0.000	0.000	0.000	0.000
235	A	250	ASN	0	-0.031	-0.014	13.068	0.275	0.275	0.000	0.000	0.000	0.000
236	A	251	GLN	0	0.081	0.026	16.025	0.060	0.060	0.000	0.000	0.000	0.000
237	A	252	GLU	-1	-0.928	-0.958	15.611	-0.766	-0.766	0.000	0.000	0.000	0.000
238	A	253	GLU	-1	-0.649	-0.809	14.189	-1.164	-1.164	0.000	0.000	0.000	0.000
239	A	254	ASN	0	-0.031	0.012	17.553	0.048	0.048	0.000	0.000	0.000	0.000
240	A	255	GLU	-1	-0.687	-0.828	21.074	-0.500	-0.500	0.000	0.000	0.000	0.000
241	A	256	ALA	0	-0.045	-0.022	21.966	0.044	0.044	0.000	0.000	0.000	0.000
242	A	257	VAL	0	-0.032	0.001	21.606	0.035	0.035	0.000	0.000	0.000	0.000
243	A	258	CYS	0	-0.058	-0.033	24.440	0.039	0.039	0.000	0.000	0.000	0.000
244	A	259	LEU	0	-0.003	-0.016	26.673	0.031	0.031	0.000	0.000	0.000	0.000
245	A	260	TRP	0	0.047	0.043	27.043	0.015	0.015	0.000	0.000	0.000	0.000
246	A	261	LEU	0	-0.002	-0.001	28.767	0.025	0.025	0.000	0.000	0.000	0.000
247	A	262	LYS	1	0.821	0.905	30.707	0.234	0.234	0.000	0.000	0.000	0.000
248	A	263	GLU	-1	-0.918	-0.969	30.088	-0.264	-0.264	0.000	0.000	0.000	0.000
249	A	264	THR	0	-0.089	-0.032	31.817	0.014	0.014	0.000	0.000	0.000	0.000
250	A	265	TYR	0	-0.073	-0.073	33.534	0.023	0.023	0.000	0.000	0.000	0.000
251	A	266	PRO	0	0.044	0.043	37.020	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	267	ASP	-1	-0.923	-0.974	38.045	-0.161	-0.161	0.000	0.000	0.000	0.000
253	A	268	ALA	0	-0.060	-0.036	38.582	0.006	0.006	0.000	0.000	0.000	0.000
254	A	269	VAL	0	0.019	0.032	33.226	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	270	GLU	-1	-0.835	-0.882	36.670	-0.175	-0.175	0.000	0.000	0.000	0.000
256	A	271	PHE	0	0.037	0.010	30.761	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	272	LEU	0	0.009	0.002	32.779	0.016	0.016	0.000	0.000	0.000	0.000
258	A	273	PRO	0	0.014	0.007	31.469	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	274	LEU	0	-0.003	-0.004	27.153	0.011	0.011	0.000	0.000	0.000	0.000
260	A	275	GLY	0	0.011	0.008	29.741	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	276	ASP	-1	-0.930	-0.958	30.753	-0.170	-0.170	0.000	0.000	0.000	0.000
262	A	277	LEU	0	-0.064	-0.016	27.371	0.005	0.005	0.000	0.000	0.000	0.000
263	A	278	PHE	0	0.026	0.000	24.359	0.002	0.002	0.000	0.000	0.000	0.000
264	A	279	PRO	0	0.032	0.008	30.236	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	280	GLY	0	0.024	0.006	27.295	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	281	ALA	0	-0.013	0.022	26.262	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	282	ASN	0	0.067	0.011	26.297	-0.024	-0.024	0.000	0.000	0.000	0.000
268	A	283	LYS	1	0.812	0.913	23.368	0.211	0.211	0.000	0.000	0.000	0.000
269	A	284	ALA	0	0.004	-0.007	22.007	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	285	LEU	0	-0.048	0.003	23.259	-0.028	-0.028	0.000	0.000	0.000	0.000
271	A	286	THR	0	-0.020	-0.038	23.703	0.003	0.003	0.000	0.000	0.000	0.000
272	A	287	GLU	-1	-0.911	-0.957	26.424	-0.207	-0.207	0.000	0.000	0.000	0.000
273	A	288	GLU	-1	-0.872	-0.913	27.343	-0.326	-0.326	0.000	0.000	0.000	0.000
274	A	289	GLY	0	-0.057	-0.044	29.108	0.014	0.014	0.000	0.000	0.000	0.000
275	A	290	PHE	0	0.019	0.001	25.027	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	291	LEU	0	-0.009	0.011	23.404	0.014	0.014	0.000	0.000	0.000	0.000
277	A	292	HIS	1	0.783	0.861	16.977	0.600	0.600	0.000	0.000	0.000	0.000
278	A	293	VAL	0	-0.007	-0.005	17.544	0.020	0.020	0.000	0.000	0.000	0.000
279	A	294	PHE	0	0.102	0.037	13.733	-0.093	-0.093	0.000	0.000	0.000	0.000
280	A	295	PRO	0	0.030	0.012	10.794	0.089	0.089	0.000	0.000	0.000	0.000
281	A	296	GLN	0	-0.042	-0.015	13.774	0.044	0.044	0.000	0.000	0.000	0.000
282	A	297	ILE	0	-0.062	0.014	15.236	0.070	0.070	0.000	0.000	0.000	0.000
283	A	298	TYR	0	-0.010	-0.043	18.392	0.041	0.041	0.000	0.000	0.000	0.000
284	A	299	ASP	-1	-0.836	-0.889	15.357	-0.278	-0.278	0.000	0.000	0.000	0.000
285	A	300	CYS	0	-0.066	-0.051	15.288	0.055	0.055	0.000	0.000	0.000	0.000
286	A	301	GLU	-1	-0.761	-0.889	12.789	-0.662	-0.662	0.000	0.000	0.000	0.000
287	A	302	GLY	0	-0.019	0.004	12.657	0.080	0.080	0.000	0.000	0.000	0.000
288	A	303	PHE	0	-0.005	-0.040	13.697	-0.064	-0.064	0.000	0.000	0.000	0.000
289	A	304	PHE	0	-0.012	0.015	17.022	0.047	0.047	0.000	0.000	0.000	0.000
290	A	305	VAL	0	-0.002	-0.012	20.061	0.005	0.005	0.000	0.000	0.000	0.000
291	A	306	ALA	0	0.055	0.031	23.698	0.025	0.025	0.000	0.000	0.000	0.000
292	A	307	ARG	1	0.807	0.898	26.816	0.230	0.230	0.000	0.000	0.000	0.000
293	A	308	LEU	0	-0.017	-0.008	29.208	0.011	0.011	0.000	0.000	0.000	0.000
294	A	309	ARG	1	0.863	0.905	33.248	0.179	0.179	0.000	0.000	0.000	0.000
295	A	310	LYS	1	0.795	0.918	36.813	0.201	0.201	0.000	0.000	0.000	0.000
296	A	311	THR	0	-0.036	-0.017	38.661	0.007	0.007	0.000	0.000	0.000	0.000
297	A	312	GLN	0	-0.037	-0.023	41.584	0.015	0.015	0.000	0.000	0.000	0.000
298	A	313	ALA	0	0.008	0.009	41.802	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	314	ILE	0	-0.011	0.006	37.444	0.002	0.002	0.000	0.000	0.000	0.000
300	A	315	PRO	0	-0.005	-0.008	40.540	0.004	0.004	0.000	0.000	0.000	0.000
301	A	316	ALA	0	0.002	0.005	41.039	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	317	LEU	0	0.013	0.006	36.199	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	318	PRO	0	0.013	-0.007	39.604	0.007	0.007	0.000	0.000	0.000	0.000
304	A	319	ALA	0	0.026	0.014	38.425	0.004	0.004	0.000	0.000	0.000	0.000
305	A	320	PRO	0	0.003	0.021	39.538	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	321	LYS	1	0.946	0.948	39.716	0.150	0.150	0.000	0.000	0.000	0.000
307	A	322	TYR	0	0.011	0.000	34.404	0.013	0.013	0.000	0.000	0.000	0.000
308	A	323	LYS	1	0.935	0.971	40.863	0.124	0.124	0.000	0.000	0.000	0.000
309	A	324	VAL	0	0.063	0.035	40.797	0.003	0.003	0.000	0.000	0.000	0.000
310	A	325	GLY	0	-0.032	-0.001	43.585	0.001	0.001	0.000	0.000	0.000	0.000
311	A	326	ASN	0	0.005	-0.009	46.642	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	327	PHE	0	0.063	0.045	43.535	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	328	PRO	0	-0.074	-0.032	44.766	0.005	0.005	0.000	0.000	0.000	0.000
314	A	329	PHE	0	0.015	0.007	43.442	0.003	0.003	0.000	0.000	0.000	0.000
315	A	330	SER	0	0.023	0.009	49.242	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	331	PRO	0	-0.022	0.007	52.406	0.001	0.001	0.000	0.000	0.000	0.000
317	A	332	VAL	0	-0.005	-0.010	53.218	0.003	0.003	0.000	0.000	0.000	0.000
318	A	333	LYS	1	0.950	0.967	55.553	0.067	0.067	0.000	0.000	0.000	0.000
319	A	334	ASP	-1	-0.871	-0.944	59.035	-0.069	-0.069	0.000	0.000	0.000	0.000
320	A	335	ARG	1	0.935	0.971	60.576	0.052	0.052	0.000	0.000	0.000	0.000
321	A	336	GLU	-1	-0.858	-0.948	57.240	-0.069	-0.069	0.000	0.000	0.000	0.000
322	A	337	ALA	0	0.046	0.008	56.178	0.000	0.000	0.000	0.000	0.000	0.000
323	A	338	GLY	0	0.017	0.020	56.982	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	339	GLN	0	-0.038	-0.036	58.952	0.002	0.002	0.000	0.000	0.000	0.000
325	A	340	ILE	0	0.000	0.013	53.486	0.001	0.001	0.000	0.000	0.000	0.000
326	A	341	ARG	1	0.905	0.970	51.914	0.083	0.083	0.000	0.000	0.000	0.000
327	A	342	GLN	0	-0.030	-0.007	55.566	0.000	0.000	0.000	0.000	0.000	0.000
328	A	343	ALA	0	0.020	0.008	56.680	0.001	0.001	0.000	0.000	0.000	0.000
329	A	344	ALA	0	-0.012	-0.012	51.806	0.001	0.001	0.000	0.000	0.000	0.000
330	A	345	THR	0	0.005	0.011	53.245	0.000	0.000	0.000	0.000	0.000	0.000
331	A	346	GLY	0	-0.047	-0.019	54.831	0.001	0.001	0.000	0.000	0.000	0.000
332	A	347	VAL	0	-0.090	-0.051	51.387	0.002	0.002	0.000	0.000	0.000	0.000
333	A	348	GLY	0	0.025	0.017	51.114	0.000	0.000	0.000	0.000	0.000	0.000
334	A	349	LEU	0	-0.051	-0.011	46.966	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	350	ASN	0	-0.013	-0.021	48.844	0.003	0.003	0.000	0.000	0.000	0.000
336	A	351	TRP	0	0.016	-0.013	47.794	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	352	ASP	-1	-0.752	-0.831	46.166	-0.103	-0.103	0.000	0.000	0.000	0.000
338	A	353	GLU	-1	-0.946	-0.984	49.115	-0.092	-0.092	0.000	0.000	0.000	0.000
339	A	354	ASN	0	-0.046	-0.017	43.228	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	355	LEU	0	-0.020	0.000	43.721	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	356	ARG	1	0.972	0.972	47.770	0.098	0.098	0.000	0.000	0.000	0.000
342	A	357	LEU	0	-0.002	0.008	48.997	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	358	TRP	0	-0.008	-0.005	48.517	0.003	0.003	0.000	0.000	0.000	0.000
344	A	359	GLN	0	-0.023	-0.015	50.474	0.001	0.001	0.000	0.000	0.000	0.000
345	A	360	ARG	1	0.864	0.926	43.342	0.108	0.108	0.000	0.000	0.000	0.000
346	A	361	ASP	-1	-0.819	-0.904	50.155	-0.072	-0.072	0.000	0.000	0.000	0.000
347	A	362	LYS	1	0.825	0.905	51.910	0.071	0.071	0.000	0.000	0.000	0.000
348	A	363	GLU	-1	-0.792	-0.852	45.588	-0.102	-0.102	0.000	0.000	0.000	0.000
349	A	364	LEU	0	0.002	0.005	49.029	0.001	0.001	0.000	0.000	0.000	0.000
350	A	365	TRP	0	0.003	-0.003	41.153	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	366	LEU	0	0.004	0.024	45.639	0.004	0.004	0.000	0.000	0.000	0.000
352	A	367	PHE	0	0.004	-0.009	44.142	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	368	PRO	0	0.072	0.044	41.226	0.006	0.006	0.000	0.000	0.000	0.000
354	A	369	VAL	0	0.089	0.042	44.548	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	370	GLY	0	0.002	-0.002	43.526	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	371	ILE	0	-0.009	-0.016	38.984	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	372	GLU	-1	-0.820	-0.923	43.055	-0.117	-0.117	0.000	0.000	0.000	0.000
358	A	373	ALA	0	-0.092	-0.043	44.913	0.001	0.001	0.000	0.000	0.000	0.000
359	A	374	LEU	0	-0.009	-0.004	39.394	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	375	ILE	0	0.006	0.012	42.924	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	376	GLY	0	-0.008	0.004	44.017	0.004	0.004	0.000	0.000	0.000	0.000
362	A	377	LYS	1	0.844	0.917	41.914	0.152	0.152	0.000	0.000	0.000	0.000
363	A	378	VAL	0	0.011	0.005	37.203	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	379	ARG	1	0.876	0.941	38.097	0.149	0.149	0.000	0.000	0.000	0.000
365	A	380	PHE	0	0.036	0.012	37.436	-0.010	-0.010	0.000	0.000	0.000	0.000
366	A	381	SER	0	-0.073	-0.035	34.618	0.005	0.005	0.000	0.000	0.000	0.000
367	A	382	ARG	1	0.807	0.853	36.482	0.156	0.156	0.000	0.000	0.000	0.000
368	A	383	LEU	0	-0.035	-0.007	38.241	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	384	GLY	0	0.019	0.032	39.874	0.008	0.008	0.000	0.000	0.000	0.000
370	A	385	ILE	0	-0.006	-0.002	39.887	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	386	LYS	1	0.797	0.901	42.092	0.101	0.101	0.000	0.000	0.000	0.000
372	A	387	LEU	0	0.019	0.006	44.201	0.001	0.001	0.000	0.000	0.000	0.000
373	A	388	ALA	0	-0.005	-0.021	46.944	0.004	0.004	0.000	0.000	0.000	0.000
374	A	389	GLU	-1	-0.838	-0.891	48.084	-0.081	-0.081	0.000	0.000	0.000	0.000
375	A	390	THR	0	0.006	-0.007	50.475	0.003	0.003	0.000	0.000	0.000	0.000
376	A	391	HIS	0	0.001	-0.013	54.072	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	392	ASN	0	-0.029	-0.020	55.972	0.003	0.003	0.000	0.000	0.000	0.000
378	A	393	LYS	1	0.961	0.973	59.210	0.042	0.042	0.000	0.000	0.000	0.000
379	A	394	GLY	0	0.004	0.019	57.606	0.000	0.000	0.000	0.000	0.000	0.000
380	A	395	TYR	0	0.052	0.010	52.835	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	396	ARG	1	0.810	0.900	49.655	0.067	0.067	0.000	0.000	0.000	0.000
382	A	397	TRP	0	0.072	0.038	48.455	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	398	GLN	0	-0.042	-0.025	43.459	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	399	HIS	0	0.099	0.039	38.084	0.003	0.003	0.000	0.000	0.000	0.000
385	A	400	GLU	-1	-0.721	-0.833	38.774	-0.134	-0.134	0.000	0.000	0.000	0.000
386	A	401	ALA	0	0.015	0.006	40.502	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	402	VAL	0	-0.033	-0.006	43.590	0.001	0.001	0.000	0.000	0.000	0.000
388	A	403	ILE	0	-0.026	-0.010	37.490	0.002	0.002	0.000	0.000	0.000	0.000
389	A	404	ALA	0	0.029	0.007	40.497	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	405	LEU	0	-0.057	-0.024	41.626	0.000	0.000	0.000	0.000	0.000	0.000
391	A	406	ALA	0	-0.016	-0.003	44.889	0.004	0.004	0.000	0.000	0.000	0.000
392	A	407	SER	0	0.032	0.021	45.548	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	408	PRO	0	-0.059	-0.027	44.879	0.004	0.004	0.000	0.000	0.000	0.000
394	A	409	ASP	-1	-0.846	-0.934	47.757	-0.070	-0.070	0.000	0.000	0.000	0.000
395	A	410	ASN	0	0.012	0.022	50.319	0.003	0.003	0.000	0.000	0.000	0.000
396	A	411	MET	0	-0.035	-0.024	53.076	0.002	0.002	0.000	0.000	0.000	0.000
397	A	412	ASN	0	-0.096	-0.060	54.611	0.002	0.002	0.000	0.000	0.000	0.000
398	A	413	ALA	0	0.027	0.032	49.803	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	414	PHE	0	-0.030	-0.033	49.806	0.004	0.004	0.000	0.000	0.000	0.000
400	A	415	GLU	-1	-0.762	-0.852	45.116	-0.060	-0.060	0.000	0.000	0.000	0.000
401	A	416	LEU	0	-0.041	-0.006	43.888	0.004	0.004	0.000	0.000	0.000	0.000
402	A	417	THR	0	-0.008	-0.046	45.812	0.000	0.000	0.000	0.000	0.000	0.000
403	A	418	PRO	0	0.046	0.005	41.417	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	419	GLN	0	0.000	0.011	41.804	0.000	0.000	0.000	0.000	0.000	0.000
405	A	420	GLU	-1	-0.824	-0.900	43.291	-0.034	-0.034	0.000	0.000	0.000	0.000
406	A	421	ALA	0	-0.004	-0.004	40.704	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	422	GLU	-1	-0.846	-0.909	38.219	-0.029	-0.029	0.000	0.000	0.000	0.000
408	A	423	GLU	-1	-0.831	-0.904	39.679	-0.026	-0.026	0.000	0.000	0.000	0.000
409	A	424	TRP	0	0.035	0.017	40.531	0.001	0.001	0.000	0.000	0.000	0.000
410	A	425	TYR	0	0.046	0.013	36.429	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	426	ARG	1	0.766	0.865	35.563	0.024	0.024	0.000	0.000	0.000	0.000
412	A	427	GLY	0	-0.032	-0.041	38.817	0.002	0.002	0.000	0.000	0.000	0.000
413	A	428	ARG	1	0.788	0.884	41.243	0.025	0.025	0.000	0.000	0.000	0.000
414	A	429	ASP	-1	-0.788	-0.890	44.498	-0.040	-0.040	0.000	0.000	0.000	0.000
415	A	430	VAL	0	-0.005	0.006	46.118	0.003	0.003	0.000	0.000	0.000	0.000
416	A	431	TYR	0	-0.006	-0.006	48.894	0.000	0.000	0.000	0.000	0.000	0.000
417	A	432	PRO	0	0.014	0.027	51.928	0.002	0.002	0.000	0.000	0.000	0.000
418	A	433	GLN	0	-0.005	-0.015	53.203	0.002	0.002	0.000	0.000	0.000	0.000
419	A	434	ALA	0	-0.032	-0.011	54.765	0.000	0.000	0.000	0.000	0.000	0.000
420	A	435	ALA	0	-0.018	0.001	55.428	0.001	0.001	0.000	0.000	0.000	0.000
421	A	436	PRO	0	0.001	0.000	53.831	0.001	0.001	0.000	0.000	0.000	0.000
422	A	437	VAL	0	0.019	0.011	57.150	0.001	0.001	0.000	0.000	0.000	0.000
423	A	438	ALA	0	0.003	0.010	55.956	0.000	0.000	0.000	0.000	0.000	0.000
424	A	439	ASP	-1	-0.842	-0.927	57.426	-0.037	-0.037	0.000	0.000	0.000	0.000
425	A	440	ASP	-1	-0.845	-0.922	52.779	-0.054	-0.054	0.000	0.000	0.000	0.000
426	A	441	VAL	0	0.015	0.013	51.088	0.000	0.000	0.000	0.000	0.000	0.000
427	A	442	LEU	0	0.017	0.019	46.562	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	443	VAL	0	-0.001	-0.005	45.530	0.002	0.002	0.000	0.000	0.000	0.000
429	A	444	THR	0	-0.019	-0.026	44.356	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	445	PHE	0	0.005	-0.002	38.867	0.005	0.005	0.000	0.000	0.000	0.000
431	A	446	GLN	0	-0.053	-0.040	37.621	-0.007	-0.007	0.000	0.000	0.000	0.000
432	A	447	HIS	0	-0.023	-0.014	42.401	-0.005	-0.005	0.000	0.000	0.000	0.000
433	A	448	GLN	0	0.013	0.001	39.489	-0.008	-0.008	0.000	0.000	0.000	0.000
434	A	449	PRO	0	-0.035	-0.011	41.897	0.004	0.004	0.000	0.000	0.000	0.000
435	A	450	ILE	0	0.017	0.002	39.583	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	451	GLY	0	-0.004	-0.004	41.413	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	452	LEU	0	0.000	0.005	43.863	0.002	0.002	0.000	0.000	0.000	0.000
438	A	453	ALA	0	0.022	0.053	47.458	0.000	0.000	0.000	0.000	0.000	0.000
439	A	454	LYS	1	0.809	0.878	49.498	0.054	0.054	0.000	0.000	0.000	0.000
440	A	455	ARG	1	0.911	0.950	52.844	0.036	0.036	0.000	0.000	0.000	0.000
441	A	456	ILE	0	-0.083	-0.043	54.061	0.001	0.001	0.000	0.000	0.000	0.000
442	A	457	GLY	0	0.016	0.010	57.064	0.001	0.001	0.000	0.000	0.000	0.000
443	A	458	SER	0	0.016	-0.009	57.405	0.000	0.000	0.000	0.000	0.000	0.000
444	A	459	ARG	1	0.799	0.881	51.407	0.032	0.032	0.000	0.000	0.000	0.000
445	A	460	LEU	0	0.052	0.047	49.965	0.000	0.000	0.000	0.000	0.000	0.000
446	A	461	LYS	1	0.882	0.950	48.946	0.045	0.045	0.000	0.000	0.000	0.000
447	A	462	ASN	0	-0.030	-0.021	42.493	-0.007	-0.007	0.000	0.000	0.000	0.000
448	A	463	SER	0	-0.119	-0.086	45.109	0.001	0.001	0.000	0.000	0.000	0.000
449	A	464	TYR	0	-0.015	0.013	34.758	-0.008	-0.008	0.000	0.000	0.000	0.000
450	A	465	PRO	0	0.002	-0.003	38.174	0.004	0.004	0.000	0.000	0.000	0.000
451	A	466	ARG	1	1.011	0.986	37.963	0.059	0.059	0.000	0.000	0.000	0.000
452	A	467	GLU	-1	-1.018	-0.995	34.455	-0.115	-0.115	0.000	0.000	0.000	0.000
453	A	468	LEU	0	-0.013	-0.010	32.153	-0.009	-0.009	0.000	0.000	0.000	0.000
454	A	469	VAL	0	-0.054	-0.005	34.432	0.001	0.001	0.000	0.000	0.000	0.000
455	A	470	ARG	1	0.874	0.949	29.006	0.092	0.092	0.000	0.000	0.000	0.000
456	A	471	ASP	-1	-0.841	-0.932	30.201	-0.054	-0.054	0.000	0.000	0.000	0.000
457	A	472	GLY	0	-0.054	-0.024	31.432	0.009	0.009	0.000	0.000	0.000	0.000
458	A	473	LYN	0	0.000	0.014	28.241	0.006	0.006	0.000	0.000	0.000	0.000
459	A	474	LEU	0	0.022	0.019	32.030	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:TYR)