FMO DATABASE

FMODB ID: 6G3MZ

Calculation Name: 2B3O-A-Xray372

Preferred Name: Protein-tyrosine phosphatase 1C

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2B3O

Chain ID: A

ChEMBL ID: CHEMBL3166

UniProt ID: P29350

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	508
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10185102.869628
FMO2-HF: Nuclear repulsion	9982630.417033
FMO2-HF: Total energy	-202472.452595
FMO2-MP2: Total energy	-203064.986801

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-15.505	-17.132	39.774	-15.173	-22.975	-0.053

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.010

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	4	TRP	0	0.064	0.049	2.546	-6.428	-3.230	8.013	-3.900	-7.312	-0.012
4	A	5	PHE	0	-0.013	-0.013	2.232	-0.870	-0.194	1.457	-0.657	-1.476	0.002
5	A	6	HIS	1	0.835	0.931	4.068	0.556	0.621	0.000	-0.028	-0.038	0.000
6	A	7	ARG	1	0.930	0.972	7.515	0.645	0.645	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.945	-0.972	9.204	-0.293	-0.293	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.018	-0.001	11.048	0.064	0.064	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.025	0.023	13.408	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.003	-0.037	15.621	0.008	0.008	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.048	0.026	16.605	0.022	0.022	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.813	-0.918	16.712	-0.075	-0.075	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.003	0.009	13.959	0.038	0.038	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.899	-0.967	15.442	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.013	-0.003	18.437	0.040	0.040	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.030	0.011	12.952	0.041	0.041	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.057	-0.055	12.634	0.073	0.073	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.908	0.954	16.264	0.015	0.015	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.012	0.032	19.257	0.007	0.007	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.865	0.920	16.122	-0.294	-0.294	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.011	0.024	15.491	0.078	0.078	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.030	-0.025	16.075	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	24	HIS	0	0.101	0.075	16.846	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.016	-0.005	15.867	0.045	0.045	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.016	-0.009	12.740	0.031	0.031	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.005	-0.001	6.485	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.004	0.012	7.706	0.229	0.229	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.030	-0.017	5.167	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.919	0.978	7.095	0.245	0.245	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.040	0.041	8.266	0.038	0.038	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.018	-0.013	10.732	0.097	0.097	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.941	0.979	14.291	0.504	0.504	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.911	0.959	15.880	0.296	0.296	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.012	-0.010	17.451	0.043	0.043	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.019	-0.041	16.474	0.010	0.010	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.028	0.039	15.248	0.028	0.028	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.910	-0.956	14.688	-0.410	-0.410	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.024	-0.015	7.980	-0.097	-0.097	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.044	-0.042	10.828	0.134	0.134	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.009	-0.006	8.720	-0.103	-0.103	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.003	0.006	11.202	0.030	0.030	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.013	0.010	12.848	0.066	0.066	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.860	0.942	14.584	-0.204	-0.204	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.000	0.009	17.007	0.039	0.039	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.022	-0.002	19.962	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.872	-0.950	21.453	0.139	0.139	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.022	-0.011	22.389	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.056	-0.013	16.921	0.024	0.024	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.015	0.007	17.312	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.019	-0.031	15.723	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.004	0.007	14.318	0.006	0.006	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.880	0.981	13.822	0.182	0.182	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.011	-0.033	9.809	0.019	0.019	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.035	0.016	13.725	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.010	-0.014	11.472	0.077	0.077	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.000	-0.013	14.970	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.003	0.002	16.428	0.035	0.035	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.922	-0.970	16.856	-0.389	-0.389	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.026	-0.035	14.161	0.021	0.021	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.033	0.008	8.251	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.918	-0.976	12.876	-0.302	-0.302	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.009	0.026	12.352	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	64	TYR	0	0.002	-0.002	15.173	0.053	0.053	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.020	0.020	18.365	0.020	0.020	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.029	0.000	17.089	0.024	0.024	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.855	-0.879	16.610	-0.181	-0.181	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.919	0.969	15.519	0.266	0.266	0.000	0.000	0.000	0.000
68	A	69	PHE	0	0.026	0.009	11.201	0.025	0.025	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.060	0.029	11.123	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.056	0.021	6.307	-0.073	-0.073	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.045	0.030	4.246	0.068	0.194	-0.001	-0.018	-0.106	0.000
72	A	73	THR	0	-0.014	-0.032	2.534	-1.174	0.257	0.831	-0.773	-1.490	-0.006
73	A	74	GLU	-1	-0.900	-0.959	4.742	-0.151	-0.141	-0.001	-0.013	0.005	0.000
74	A	75	LEU	0	-0.049	-0.014	8.061	0.252	0.252	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.002	-0.018	5.280	0.233	0.233	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.935	-0.964	7.873	0.157	0.157	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.057	-0.074	9.544	0.116	0.116	0.000	0.000	0.000	0.000
78	A	79	TYR	0	0.030	-0.008	11.816	0.038	0.038	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.042	-0.007	9.639	0.024	0.024	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.030	-0.005	11.512	0.134	0.134	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.092	-0.060	14.667	0.018	0.018	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.030	-0.011	16.108	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.001	0.013	17.797	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.045	-0.029	18.454	0.023	0.023	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.011	0.028	14.270	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.006	-0.008	18.056	0.044	0.044	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.864	-0.935	20.131	-0.162	-0.162	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.850	0.910	21.661	0.146	0.146	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.921	-0.934	24.956	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.036	0.013	24.432	0.009	0.009	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.014	-0.021	22.914	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.067	-0.036	21.005	0.012	0.012	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.001	0.017	16.708	0.017	0.017	0.000	0.000	0.000	0.000
94	A	95	HIS	0	-0.028	-0.027	16.877	0.025	0.025	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.010	0.006	10.054	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.916	0.954	12.959	-0.294	-0.294	0.000	0.000	0.000	0.000
97	A	98	TYR	0	-0.029	-0.013	11.189	0.133	0.133	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.006	0.036	6.342	-0.171	-0.171	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.031	0.019	8.123	0.116	0.116	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.012	-0.057	6.386	0.194	0.194	0.000	0.000	0.000	0.000
101	A	102	CYS	0	0.008	0.020	7.539	-0.231	-0.231	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.011	-0.012	8.071	0.207	0.207	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.771	-0.892	7.282	-0.875	-0.875	0.000	0.000	0.000	0.000
104	A	105	PRO	0	-0.001	-0.011	8.826	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.020	-0.001	8.607	0.105	0.105	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.014	-0.002	8.422	-0.128	-0.128	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.897	-0.924	10.362	0.259	0.259	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.920	0.977	13.311	-0.097	-0.097	0.000	0.000	0.000	0.000
109	A	110	TRP	0	0.065	0.010	15.988	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.066	-0.029	13.819	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	112	HIS	0	0.021	-0.001	16.632	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.010	-0.023	17.892	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	114	HIS	1	0.950	0.997	18.639	0.314	0.314	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.028	0.019	20.572	0.024	0.024	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.054	0.009	23.318	0.013	0.013	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.030	-0.017	26.703	0.006	0.006	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.085	0.055	29.022	0.008	0.008	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.005	0.001	25.390	0.013	0.013	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.001	-0.008	26.924	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.925	-0.980	27.927	-0.052	-0.052	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.008	0.008	31.047	0.006	0.006	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.034	-0.031	25.628	0.004	0.004	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.021	0.000	26.368	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.070	-0.054	29.803	0.004	0.004	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.042	-0.010	31.567	0.005	0.005	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.930	0.980	25.902	0.028	0.028	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.007	0.012	31.688	0.007	0.007	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.937	-0.982	30.983	0.013	0.013	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.016	-0.012	31.502	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	TRP	0	0.032	0.010	30.260	0.008	0.008	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.002	0.001	26.167	0.010	0.010	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.036	-0.033	20.596	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.017	0.000	21.919	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.004	0.011	19.160	0.008	0.008	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.858	0.939	20.226	0.084	0.084	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.845	-0.916	19.506	-0.270	-0.270	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.045	-0.016	21.124	0.016	0.016	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.006	-0.015	23.994	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.100	-0.034	26.018	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.018	-0.007	25.470	0.009	0.009	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.009	0.013	21.384	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.027	0.020	19.337	0.010	0.010	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.812	-0.888	20.152	-0.085	-0.085	0.000	0.000	0.000	0.000
144	A	145	PHE	0	-0.011	-0.034	16.421	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.079	-0.047	22.117	0.018	0.018	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.000	0.000	23.491	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.025	-0.064	24.957	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.005	-0.010	26.242	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.016	0.018	28.586	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.043	-0.052	31.449	0.009	0.009	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.865	-0.954	34.429	0.011	0.011	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.029	0.017	37.449	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.007	0.005	39.366	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.958	0.978	38.978	0.033	0.033	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.004	-0.027	40.048	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.070	0.000	42.944	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.066	0.032	42.578	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.018	0.000	44.480	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.027	-0.015	43.162	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.026	0.003	37.919	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.055	0.032	35.595	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.935	0.980	35.909	0.008	0.008	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.021	0.039	30.451	0.005	0.005	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.064	-0.010	31.382	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	166	HIS	0	0.037	0.049	29.119	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.027	0.008	27.606	0.005	0.005	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.940	0.977	26.989	0.045	0.045	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.012	0.007	21.694	0.015	0.015	0.000	0.000	0.000	0.000
169	A	170	MET	0	0.015	0.001	23.973	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	171	CYS	0	-0.036	-0.012	19.996	0.010	0.010	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.939	-0.964	22.699	0.014	0.014	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.011	0.001	22.207	0.010	0.010	0.000	0.000	0.000	0.000
173	A	174	GLY	0	-0.003	0.003	18.639	0.018	0.018	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.897	0.959	18.759	-0.137	-0.137	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.021	-0.021	16.858	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.063	0.020	22.200	0.023	0.023	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.009	-0.008	25.256	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.000	-0.005	27.269	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	180	GLY	0	-0.042	-0.003	29.805	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.021	-0.003	30.562	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.951	-0.963	27.570	0.104	0.104	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.028	0.025	24.622	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.060	-0.064	20.434	0.024	0.024	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.936	-0.952	16.272	0.256	0.256	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.009	0.009	14.235	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	187	LEU	0	0.044	0.001	15.324	0.005	0.005	0.000	0.000	0.000	0.000
187	A	188	THR	0	0.017	-0.006	13.326	-0.045	-0.045	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.830	-0.907	15.953	0.349	0.349	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.025	0.007	18.235	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.014	-0.018	18.344	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.879	-0.952	17.623	0.224	0.224	0.000	0.000	0.000	0.000
192	A	193	HIS	1	0.867	0.953	20.700	-0.121	-0.121	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.029	-0.015	23.610	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.837	0.958	18.966	-0.167	-0.167	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.868	0.944	22.731	-0.216	-0.216	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.057	-0.019	27.004	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.003	0.018	28.506	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.043	-0.066	27.652	0.004	0.004	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.927	-0.957	30.799	0.024	0.024	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.903	-0.964	33.138	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.007	-0.012	34.332	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.085	-0.032	36.429	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.096	0.046	38.752	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.044	-0.014	37.161	0.004	0.004	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.026	0.023	33.246	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.010	0.014	30.895	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.006	-0.010	29.978	0.008	0.008	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.029	-0.010	23.660	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.941	0.969	25.777	-0.043	-0.043	0.000	0.000	0.000	0.000
210	A	211	GLN	0	-0.006	-0.010	24.405	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	PRO	0	-0.035	0.016	20.200	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.050	0.021	22.435	0.004	0.004	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.027	-0.021	17.042	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.021	0.005	21.726	0.011	0.011	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.016	-0.024	22.214	0.003	0.003	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.979	1.004	23.976	0.116	0.116	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.001	0.016	21.326	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	ASN	0	0.083	0.034	24.520	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.033	0.029	27.100	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.001	-0.027	24.195	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.856	-0.941	26.050	-0.182	-0.182	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.025	-0.001	28.226	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-1.007	-0.994	21.040	-0.321	-0.321	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.074	-0.038	24.793	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.982	0.996	26.172	0.241	0.241	0.000	0.000	0.000	0.000
226	A	244	PHE	0	0.061	0.011	16.524	0.008	0.008	0.000	0.000	0.000	0.000
227	A	245	TRP	0	-0.058	-0.021	11.815	-0.068	-0.068	0.000	0.000	0.000	0.000
228	A	246	GLU	-1	-0.794	-0.927	12.070	-0.724	-0.724	0.000	0.000	0.000	0.000
229	A	247	GLU	-1	-0.914	-0.965	11.497	-0.585	-0.585	0.000	0.000	0.000	0.000
230	A	248	PHE	0	-0.034	-0.001	10.478	-0.103	-0.103	0.000	0.000	0.000	0.000
231	A	249	GLU	-1	-0.886	-0.962	7.519	-1.339	-1.339	0.000	0.000	0.000	0.000
232	A	250	SER	0	-0.058	-0.051	6.785	-0.481	-0.481	0.000	0.000	0.000	0.000
233	A	251	LEU	0	-0.022	-0.019	7.851	0.017	0.017	0.000	0.000	0.000	0.000
234	A	252	GLN	0	-0.012	0.020	1.774	2.108	-7.533	17.640	-4.728	-3.271	-0.022
235	A	253	LYS	1	0.945	0.976	2.167	-3.218	-1.484	2.074	-1.822	-1.987	-0.008
236	A	254	GLN	0	-0.002	-0.027	2.521	0.631	1.569	0.568	-0.129	-1.376	-0.009
237	A	255	GLU	-1	-0.843	-0.911	2.590	-7.074	-4.616	0.441	-1.140	-1.758	-0.009
238	A	256	VAL	0	-0.040	-0.021	1.934	1.067	-1.745	8.739	-1.926	-4.002	0.011
239	A	257	LYS	1	0.779	0.894	3.853	-0.428	-0.238	0.013	-0.039	-0.164	0.000
240	A	258	ASN	0	0.017	0.019	6.920	-0.068	-0.068	0.000	0.000	0.000	0.000
241	A	259	LEU	0	0.030	0.032	5.510	-0.193	-0.193	0.000	0.000	0.000	0.000
242	A	260	HIS	0	-0.014	-0.002	8.692	0.110	0.110	0.000	0.000	0.000	0.000
243	A	261	GLN	0	0.043	0.012	12.462	-0.039	-0.039	0.000	0.000	0.000	0.000
244	A	262	ARG	1	0.981	1.012	11.975	0.334	0.334	0.000	0.000	0.000	0.000
245	A	263	LEU	0	0.011	0.014	16.870	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	264	GLU	-1	-0.828	-0.917	19.577	-0.058	-0.058	0.000	0.000	0.000	0.000
247	A	265	GLY	0	0.001	-0.015	20.468	0.003	0.003	0.000	0.000	0.000	0.000
248	A	266	GLN	0	-0.101	-0.068	17.733	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.884	0.975	21.849	0.051	0.051	0.000	0.000	0.000	0.000
250	A	268	PRO	0	-0.013	-0.015	25.508	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	269	GLU	-1	-0.821	-0.924	27.615	-0.046	-0.046	0.000	0.000	0.000	0.000
252	A	270	ASN	0	-0.025	-0.043	24.836	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	271	LYS	1	1.012	1.032	25.420	0.066	0.066	0.000	0.000	0.000	0.000
254	A	272	GLY	0	-0.035	-0.020	26.078	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	273	LYS	1	0.877	0.953	26.468	0.084	0.084	0.000	0.000	0.000	0.000
256	A	274	ASN	0	0.016	0.052	21.864	-0.029	-0.029	0.000	0.000	0.000	0.000
257	A	275	ARG	1	0.868	0.970	23.008	0.213	0.213	0.000	0.000	0.000	0.000
258	A	276	TYR	0	-0.014	-0.028	18.945	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	277	LYS	1	0.912	0.968	18.636	0.147	0.147	0.000	0.000	0.000	0.000
260	A	278	ASN	0	-0.020	-0.024	15.062	0.059	0.059	0.000	0.000	0.000	0.000
261	A	279	ILE	0	-0.016	0.010	14.783	-0.050	-0.050	0.000	0.000	0.000	0.000
262	A	280	LEU	0	-0.035	-0.017	15.366	0.043	0.043	0.000	0.000	0.000	0.000
263	A	281	PRO	0	-0.018	0.009	15.663	-0.049	-0.049	0.000	0.000	0.000	0.000
264	A	282	PHE	0	-0.008	-0.008	10.622	0.039	0.039	0.000	0.000	0.000	0.000
265	A	283	ASP	-1	-0.780	-0.936	16.387	-0.079	-0.079	0.000	0.000	0.000	0.000
266	A	284	HIS	0	-0.070	-0.027	14.733	0.042	0.042	0.000	0.000	0.000	0.000
267	A	285	SER	0	-0.021	-0.013	17.812	0.010	0.010	0.000	0.000	0.000	0.000
268	A	286	ARG	1	0.865	0.954	20.429	0.072	0.072	0.000	0.000	0.000	0.000
269	A	287	VAL	0	0.024	0.004	21.794	0.018	0.018	0.000	0.000	0.000	0.000
270	A	288	ILE	0	-0.016	0.006	25.255	0.002	0.002	0.000	0.000	0.000	0.000
271	A	289	LEU	0	-0.066	-0.012	27.967	0.004	0.004	0.000	0.000	0.000	0.000
272	A	290	GLN	0	0.020	-0.013	31.008	0.004	0.004	0.000	0.000	0.000	0.000
273	A	291	GLY	0	-0.011	-0.001	33.999	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	292	ARG	1	0.929	0.963	33.233	0.071	0.071	0.000	0.000	0.000	0.000
275	A	293	ASP	-1	-0.812	-0.900	36.357	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	294	SER	0	-0.002	-0.020	35.036	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	295	ASN	0	-0.075	-0.031	35.424	0.007	0.007	0.000	0.000	0.000	0.000
278	A	296	ILE	0	-0.051	-0.007	34.762	0.001	0.001	0.000	0.000	0.000	0.000
279	A	297	PRO	0	-0.037	-0.016	31.812	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	298	GLY	0	0.049	0.023	29.268	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	299	SER	0	-0.035	-0.037	29.987	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	300	ASP	-1	-0.821	-0.903	28.542	-0.070	-0.070	0.000	0.000	0.000	0.000
283	A	301	TYR	0	-0.056	-0.047	22.067	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	302	ILE	0	0.059	0.007	25.469	0.002	0.002	0.000	0.000	0.000	0.000
285	A	303	ASN	0	-0.069	-0.034	19.947	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	304	ALA	0	0.005	-0.013	21.757	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	305	ASN	0	-0.003	0.010	18.007	0.000	0.000	0.000	0.000	0.000	0.000
288	A	306	TYR	0	-0.014	0.007	20.954	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	307	ILE	0	-0.057	-0.041	18.343	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	308	LYS	1	0.983	0.978	20.497	0.155	0.155	0.000	0.000	0.000	0.000
291	A	309	ASN	0	0.168	0.060	20.314	-0.037	-0.037	0.000	0.000	0.000	0.000
292	A	310	GLN	0	-0.022	-0.051	17.794	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	311	LEU	0	-0.082	-0.024	17.281	0.013	0.013	0.000	0.000	0.000	0.000
294	A	312	LEU	0	-0.012	0.002	21.000	0.005	0.005	0.000	0.000	0.000	0.000
295	A	313	GLY	0	-0.001	0.011	24.468	0.004	0.004	0.000	0.000	0.000	0.000
296	A	314	PRO	0	-0.062	-0.050	26.908	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	315	ASP	-1	-0.923	-0.964	29.457	-0.064	-0.064	0.000	0.000	0.000	0.000
298	A	316	GLU	-1	-0.913	-0.948	27.187	-0.109	-0.109	0.000	0.000	0.000	0.000
299	A	317	ASN	0	0.008	-0.004	30.326	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	318	ALA	0	-0.015	-0.024	27.480	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	319	LYS	1	0.839	0.949	28.267	0.169	0.169	0.000	0.000	0.000	0.000
302	A	320	THR	0	-0.066	-0.027	25.548	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	321	TYR	0	-0.025	-0.065	23.123	0.000	0.000	0.000	0.000	0.000	0.000
304	A	322	ILE	0	0.039	0.033	23.598	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	323	ALA	0	-0.057	0.002	19.813	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	324	SER	0	0.052	0.000	21.682	0.010	0.010	0.000	0.000	0.000	0.000
307	A	325	GLN	0	-0.051	-0.031	21.686	-0.043	-0.043	0.000	0.000	0.000	0.000
308	A	326	GLY	0	0.027	-0.006	22.536	0.013	0.013	0.000	0.000	0.000	0.000
309	A	327	CYS	0	-0.033	-0.025	25.295	0.011	0.011	0.000	0.000	0.000	0.000
310	A	328	LEU	0	-0.003	0.002	27.117	0.001	0.001	0.000	0.000	0.000	0.000
311	A	329	GLU	-1	-0.864	-0.936	30.037	-0.099	-0.099	0.000	0.000	0.000	0.000
312	A	330	ALA	0	-0.038	-0.025	31.199	0.006	0.006	0.000	0.000	0.000	0.000
313	A	331	THR	0	0.016	0.010	27.976	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	332	VAL	0	-0.013	0.008	31.210	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	333	ASN	0	0.028	-0.011	33.430	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	334	ASP	-1	-0.884	-0.946	30.728	-0.098	-0.098	0.000	0.000	0.000	0.000
317	A	335	PHE	0	-0.022	-0.018	28.544	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	336	TRP	0	0.006	-0.015	31.238	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	337	GLN	0	-0.008	0.018	33.541	0.006	0.006	0.000	0.000	0.000	0.000
320	A	338	MET	0	-0.004	0.022	27.442	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	339	ALA	0	0.035	0.004	31.372	0.001	0.001	0.000	0.000	0.000	0.000
322	A	340	TRP	0	-0.007	-0.002	32.998	0.002	0.002	0.000	0.000	0.000	0.000
323	A	341	GLN	0	-0.042	-0.014	30.989	0.008	0.008	0.000	0.000	0.000	0.000
324	A	342	GLU	-1	-0.824	-0.914	29.772	-0.104	-0.104	0.000	0.000	0.000	0.000
325	A	343	ASN	0	0.057	0.021	32.840	0.000	0.000	0.000	0.000	0.000	0.000
326	A	344	SER	0	-0.026	-0.011	30.815	0.000	0.000	0.000	0.000	0.000	0.000
327	A	345	ARG	1	0.842	0.912	33.494	0.089	0.089	0.000	0.000	0.000	0.000
328	A	346	VAL	0	0.020	0.022	31.567	0.002	0.002	0.000	0.000	0.000	0.000
329	A	347	ILE	0	-0.005	0.000	30.276	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	348	VAL	0	0.031	0.025	27.346	0.002	0.002	0.000	0.000	0.000	0.000
331	A	349	MET	0	-0.004	0.013	27.516	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	350	THR	0	-0.023	-0.040	24.135	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	351	THR	0	-0.025	-0.035	25.535	-0.023	-0.023	0.000	0.000	0.000	0.000
334	A	352	ARG	1	0.966	1.005	27.535	0.203	0.203	0.000	0.000	0.000	0.000
335	A	353	GLU	-1	-0.773	-0.885	29.360	-0.161	-0.161	0.000	0.000	0.000	0.000
336	A	354	VAL	0	0.002	-0.004	29.978	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	355	GLU	-1	-0.833	-0.911	26.416	-0.241	-0.241	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.930	0.951	27.030	0.213	0.213	0.000	0.000	0.000	0.000
339	A	357	GLY	0	0.033	0.030	29.656	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	358	ARG	1	0.935	0.981	22.445	0.265	0.265	0.000	0.000	0.000	0.000
341	A	359	ASN	0	0.023	-0.006	28.235	0.000	0.000	0.000	0.000	0.000	0.000
342	A	360	LYS	1	0.801	0.899	23.349	0.252	0.252	0.000	0.000	0.000	0.000
343	A	361	CYS	0	-0.028	-0.044	26.318	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	362	VAL	0	-0.050	0.023	28.946	0.005	0.005	0.000	0.000	0.000	0.000
345	A	363	PRO	0	0.056	0.010	32.243	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	364	TYR	0	0.019	0.016	30.568	0.004	0.004	0.000	0.000	0.000	0.000
347	A	365	TRP	0	0.059	0.013	33.267	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	366	PRO	0	-0.079	-0.019	38.685	0.000	0.000	0.000	0.000	0.000	0.000
349	A	367	GLU	-1	-0.776	-0.905	42.016	-0.101	-0.101	0.000	0.000	0.000	0.000
350	A	368	VAL	0	0.018	0.010	43.958	0.004	0.004	0.000	0.000	0.000	0.000
351	A	369	GLY	0	-0.027	-0.003	45.876	0.003	0.003	0.000	0.000	0.000	0.000
352	A	370	MET	0	-0.118	-0.058	45.772	0.004	0.004	0.000	0.000	0.000	0.000
353	A	371	GLN	0	0.003	-0.031	45.949	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	372	ARG	1	0.893	0.964	40.022	0.085	0.085	0.000	0.000	0.000	0.000
355	A	373	ALA	0	0.051	0.026	43.313	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	374	TYR	0	-0.035	-0.019	37.873	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	375	GLY	0	0.001	0.004	39.533	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	376	PRO	0	-0.003	0.002	39.580	0.002	0.002	0.000	0.000	0.000	0.000
359	A	377	TYR	0	-0.010	-0.033	38.011	0.001	0.001	0.000	0.000	0.000	0.000
360	A	378	SER	0	0.009	0.020	42.075	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	379	VAL	0	0.016	0.014	39.481	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	380	THR	0	0.028	-0.009	42.383	0.001	0.001	0.000	0.000	0.000	0.000
363	A	381	ASN	0	-0.056	-0.020	42.208	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	382	CYS	0	-0.037	-0.026	43.711	0.003	0.003	0.000	0.000	0.000	0.000
365	A	383	GLY	0	0.043	0.033	44.425	0.003	0.003	0.000	0.000	0.000	0.000
366	A	384	GLU	-1	-0.842	-0.941	41.723	-0.109	-0.109	0.000	0.000	0.000	0.000
367	A	385	HIS	0	-0.018	-0.004	41.416	0.003	0.003	0.000	0.000	0.000	0.000
368	A	386	ASP	-1	-0.839	-0.920	39.435	-0.124	-0.124	0.000	0.000	0.000	0.000
369	A	387	THR	0	-0.038	0.008	36.941	0.004	0.004	0.000	0.000	0.000	0.000
370	A	388	THR	0	-0.043	-0.058	36.927	0.001	0.001	0.000	0.000	0.000	0.000
371	A	389	GLU	-1	-0.884	-0.942	32.702	-0.168	-0.168	0.000	0.000	0.000	0.000
372	A	390	TYR	0	-0.020	-0.020	32.994	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	391	LYS	1	0.922	0.973	34.902	0.124	0.124	0.000	0.000	0.000	0.000
374	A	392	LEU	0	-0.035	-0.013	35.859	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	393	ARG	1	0.896	0.965	35.889	0.132	0.132	0.000	0.000	0.000	0.000
376	A	394	THR	0	-0.023	-0.016	38.919	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	395	LEU	0	-0.025	-0.010	37.519	0.004	0.004	0.000	0.000	0.000	0.000
378	A	396	GLN	0	0.024	0.008	41.263	0.003	0.003	0.000	0.000	0.000	0.000
379	A	397	VAL	0	-0.017	-0.016	39.017	0.000	0.000	0.000	0.000	0.000	0.000
380	A	398	SER	0	0.055	0.026	42.406	0.001	0.001	0.000	0.000	0.000	0.000
381	A	399	PRO	0	-0.026	0.013	43.119	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	400	LEU	0	0.050	0.008	44.383	0.002	0.002	0.000	0.000	0.000	0.000
383	A	401	ASP	-1	-0.978	-0.980	45.821	-0.048	-0.048	0.000	0.000	0.000	0.000
384	A	402	ASN	0	0.000	-0.033	47.531	0.004	0.004	0.000	0.000	0.000	0.000
385	A	403	GLY	0	0.007	0.015	48.449	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	404	ASP	-1	-0.883	-0.931	49.678	-0.047	-0.047	0.000	0.000	0.000	0.000
387	A	405	LEU	0	-0.153	-0.054	44.774	0.000	0.000	0.000	0.000	0.000	0.000
388	A	406	ILE	0	0.003	-0.016	45.222	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	407	ARG	1	0.865	0.958	37.980	0.078	0.078	0.000	0.000	0.000	0.000
390	A	408	GLU	-1	-0.927	-0.967	41.823	-0.081	-0.081	0.000	0.000	0.000	0.000
391	A	409	ILE	0	-0.051	-0.027	35.706	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	410	TRP	0	-0.021	-0.009	36.988	0.001	0.001	0.000	0.000	0.000	0.000
393	A	411	HIS	0	-0.009	-0.024	32.617	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	412	TYR	0	0.077	0.027	32.116	0.004	0.004	0.000	0.000	0.000	0.000
395	A	413	GLN	0	0.010	-0.004	31.363	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	414	TYR	0	-0.006	-0.011	28.458	0.003	0.003	0.000	0.000	0.000	0.000
397	A	415	LEU	0	-0.058	-0.045	30.339	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	416	SER	0	0.041	0.035	31.136	0.003	0.003	0.000	0.000	0.000	0.000
399	A	417	TRP	0	-0.089	-0.031	21.431	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	418	PRO	0	0.004	0.012	25.227	0.011	0.011	0.000	0.000	0.000	0.000
401	A	419	ASP	-1	-0.926	-0.982	24.826	-0.252	-0.252	0.000	0.000	0.000	0.000
402	A	420	HIS	0	-0.011	-0.003	21.984	-0.036	-0.036	0.000	0.000	0.000	0.000
403	A	421	GLY	0	-0.003	0.010	20.716	0.015	0.015	0.000	0.000	0.000	0.000
404	A	422	VAL	0	-0.043	-0.028	20.087	-0.019	-0.019	0.000	0.000	0.000	0.000
405	A	423	PRO	0	0.006	-0.002	22.959	0.014	0.014	0.000	0.000	0.000	0.000
406	A	424	SER	0	0.019	0.015	25.929	-0.011	-0.011	0.000	0.000	0.000	0.000
407	A	425	GLU	-1	-0.936	-0.968	28.215	-0.175	-0.175	0.000	0.000	0.000	0.000
408	A	426	PRO	0	-0.010	0.001	26.757	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	427	GLY	0	0.030	0.015	28.448	0.002	0.002	0.000	0.000	0.000	0.000
410	A	428	GLY	0	0.033	0.029	31.270	0.007	0.007	0.000	0.000	0.000	0.000
411	A	429	VAL	0	-0.010	-0.021	25.646	0.002	0.002	0.000	0.000	0.000	0.000
412	A	430	LEU	0	0.012	0.006	28.202	0.001	0.001	0.000	0.000	0.000	0.000
413	A	431	SER	0	0.012	0.031	30.421	0.007	0.007	0.000	0.000	0.000	0.000
414	A	432	PHE	0	-0.008	-0.011	28.385	0.003	0.003	0.000	0.000	0.000	0.000
415	A	433	LEU	0	0.021	-0.023	25.989	0.003	0.003	0.000	0.000	0.000	0.000
416	A	434	ASP	-1	-0.891	-0.916	30.446	-0.127	-0.127	0.000	0.000	0.000	0.000
417	A	435	GLN	0	-0.019	-0.012	33.496	0.010	0.010	0.000	0.000	0.000	0.000
418	A	436	ILE	0	-0.030	-0.012	29.779	0.005	0.005	0.000	0.000	0.000	0.000
419	A	437	ASN	0	-0.019	-0.026	29.755	0.004	0.004	0.000	0.000	0.000	0.000
420	A	438	GLN	0	0.008	0.003	33.233	0.012	0.012	0.000	0.000	0.000	0.000
421	A	439	ARG	1	0.848	0.949	35.831	0.106	0.106	0.000	0.000	0.000	0.000
422	A	440	GLN	0	-0.018	-0.027	32.087	0.005	0.005	0.000	0.000	0.000	0.000
423	A	441	GLU	-1	-0.936	-0.974	34.718	-0.113	-0.113	0.000	0.000	0.000	0.000
424	A	442	SER	0	-0.111	-0.041	36.886	0.008	0.008	0.000	0.000	0.000	0.000
425	A	443	LEU	0	-0.041	-0.029	37.474	0.006	0.006	0.000	0.000	0.000	0.000
426	A	444	PRO	0	-0.035	-0.003	39.049	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	445	HIS	0	-0.003	-0.014	37.928	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	446	ALA	0	0.008	0.008	35.572	0.002	0.002	0.000	0.000	0.000	0.000
429	A	447	GLY	0	-0.007	0.001	33.016	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	448	PRO	0	-0.028	0.003	27.451	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	449	ILE	0	0.044	0.035	27.820	0.004	0.004	0.000	0.000	0.000	0.000
432	A	450	ILE	0	0.003	0.006	26.802	-0.014	-0.014	0.000	0.000	0.000	0.000
433	A	451	VAL	0	0.008	0.011	23.472	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	452	HIS	0	-0.014	-0.010	23.342	-0.014	-0.014	0.000	0.000	0.000	0.000
435	A	453	CYS	0	-0.066	0.010	21.334	-0.008	-0.008	0.000	0.000	0.000	0.000
436	A	454	SER	0	0.045	0.048	21.339	0.010	0.010	0.000	0.000	0.000	0.000
437	A	455	ALA	0	0.047	-0.001	18.142	0.023	0.023	0.000	0.000	0.000	0.000
438	A	456	GLY	0	0.024	-0.005	19.048	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	457	ILE	0	0.032	0.001	13.435	0.005	0.005	0.000	0.000	0.000	0.000
440	A	458	GLY	0	0.058	0.047	15.685	-0.049	-0.049	0.000	0.000	0.000	0.000
441	A	459	ARG	1	0.872	0.933	16.761	0.305	0.305	0.000	0.000	0.000	0.000
442	A	460	THR	0	0.023	0.021	20.016	0.000	0.000	0.000	0.000	0.000	0.000
443	A	461	GLY	0	0.083	0.044	16.755	0.014	0.014	0.000	0.000	0.000	0.000
444	A	462	THR	0	-0.052	-0.049	17.785	0.001	0.001	0.000	0.000	0.000	0.000
445	A	463	ILE	0	-0.030	-0.015	19.134	0.018	0.018	0.000	0.000	0.000	0.000
446	A	464	ILE	0	0.058	0.031	20.177	0.018	0.018	0.000	0.000	0.000	0.000
447	A	465	VAL	0	0.002	0.011	16.922	0.011	0.011	0.000	0.000	0.000	0.000
448	A	466	ILE	0	-0.013	-0.007	20.264	0.021	0.021	0.000	0.000	0.000	0.000
449	A	467	ASP	-1	-0.762	-0.883	23.094	-0.181	-0.181	0.000	0.000	0.000	0.000
450	A	468	MET	0	-0.040	-0.002	19.168	0.020	0.020	0.000	0.000	0.000	0.000
451	A	469	LEU	0	-0.065	-0.040	20.128	0.012	0.012	0.000	0.000	0.000	0.000
452	A	470	MET	0	-0.002	0.008	24.269	0.010	0.010	0.000	0.000	0.000	0.000
453	A	471	GLU	-1	-0.813	-0.886	27.117	-0.143	-0.143	0.000	0.000	0.000	0.000
454	A	472	ASN	0	-0.001	-0.005	24.339	0.010	0.010	0.000	0.000	0.000	0.000
455	A	473	ILE	0	0.006	0.001	27.180	0.012	0.012	0.000	0.000	0.000	0.000
456	A	474	SER	0	-0.010	-0.004	29.657	0.012	0.012	0.000	0.000	0.000	0.000
457	A	475	THR	0	-0.079	-0.022	30.940	0.011	0.011	0.000	0.000	0.000	0.000
458	A	476	LYS	1	0.859	0.930	27.295	0.130	0.130	0.000	0.000	0.000	0.000
459	A	477	GLY	0	0.080	0.039	32.214	0.000	0.000	0.000	0.000	0.000	0.000
460	A	478	LEU	0	0.014	-0.002	31.340	-0.009	-0.009	0.000	0.000	0.000	0.000
461	A	479	ASP	-1	-0.972	-0.984	31.439	-0.104	-0.104	0.000	0.000	0.000	0.000
462	A	480	CYS	0	-0.122	-0.040	27.938	0.000	0.000	0.000	0.000	0.000	0.000
463	A	481	ASP	-1	-0.891	-0.955	23.183	-0.167	-0.167	0.000	0.000	0.000	0.000
464	A	482	ILE	0	-0.041	-0.022	22.825	-0.008	-0.008	0.000	0.000	0.000	0.000
465	A	483	ASP	-1	-0.812	-0.927	17.141	-0.362	-0.362	0.000	0.000	0.000	0.000
466	A	484	ILE	0	0.057	0.037	16.847	-0.023	-0.023	0.000	0.000	0.000	0.000
467	A	485	GLN	0	0.019	0.012	13.091	-0.087	-0.087	0.000	0.000	0.000	0.000
468	A	486	LYS	1	0.929	0.987	13.371	0.144	0.144	0.000	0.000	0.000	0.000
469	A	487	THR	0	0.003	-0.014	14.893	0.011	0.011	0.000	0.000	0.000	0.000
470	A	488	ILE	0	-0.006	-0.018	11.781	-0.013	-0.013	0.000	0.000	0.000	0.000
471	A	489	GLN	0	-0.042	-0.043	7.993	-0.201	-0.201	0.000	0.000	0.000	0.000
472	A	490	MET	0	-0.053	0.038	11.481	0.005	0.005	0.000	0.000	0.000	0.000
473	A	491	VAL	0	0.060	0.020	14.205	0.031	0.031	0.000	0.000	0.000	0.000
474	A	492	ARG	1	0.806	0.887	8.353	1.329	1.329	0.000	0.000	0.000	0.000
475	A	493	ALA	0	0.000	0.011	11.059	-0.039	-0.039	0.000	0.000	0.000	0.000
476	A	494	GLN	0	-0.072	-0.053	12.534	0.090	0.090	0.000	0.000	0.000	0.000
477	A	495	ARG	1	0.847	0.898	14.046	0.407	0.407	0.000	0.000	0.000	0.000
478	A	496	SER	0	0.061	0.037	10.642	-0.047	-0.047	0.000	0.000	0.000	0.000
479	A	497	GLY	0	-0.030	-0.022	9.950	0.067	0.067	0.000	0.000	0.000	0.000
480	A	498	MET	0	-0.043	0.023	11.117	-0.020	-0.020	0.000	0.000	0.000	0.000
481	A	499	VAL	0	0.006	0.018	12.789	-0.062	-0.062	0.000	0.000	0.000	0.000
482	A	500	GLN	0	-0.035	-0.001	11.196	-0.086	-0.086	0.000	0.000	0.000	0.000
483	A	501	THR	0	0.030	0.013	11.151	-0.125	-0.125	0.000	0.000	0.000	0.000
484	A	502	GLU	-1	-0.823	-0.890	13.106	-0.535	-0.535	0.000	0.000	0.000	0.000
485	A	503	ALA	0	-0.002	-0.010	14.136	0.059	0.059	0.000	0.000	0.000	0.000
486	A	504	GLN	0	0.048	0.018	15.718	-0.006	-0.006	0.000	0.000	0.000	0.000
487	A	505	TYR	0	0.007	0.016	13.703	0.014	0.014	0.000	0.000	0.000	0.000
488	A	506	LYS	1	0.975	0.988	16.162	0.405	0.405	0.000	0.000	0.000	0.000
489	A	507	PHE	0	-0.007	-0.005	19.149	0.038	0.038	0.000	0.000	0.000	0.000
490	A	508	ILE	0	0.041	0.017	16.992	0.029	0.029	0.000	0.000	0.000	0.000
491	A	509	TYR	0	0.043	0.015	17.446	0.022	0.022	0.000	0.000	0.000	0.000
492	A	510	VAL	0	-0.059	-0.035	21.937	0.028	0.028	0.000	0.000	0.000	0.000
493	A	511	ALA	0	-0.005	-0.006	24.187	0.023	0.023	0.000	0.000	0.000	0.000
494	A	512	ILE	0	0.014	0.007	23.486	0.020	0.020	0.000	0.000	0.000	0.000
495	A	513	ALA	0	0.029	0.024	25.923	0.018	0.018	0.000	0.000	0.000	0.000
496	A	514	GLN	0	0.048	0.023	27.828	0.007	0.007	0.000	0.000	0.000	0.000
497	A	515	PHE	0	-0.008	-0.018	29.003	0.014	0.014	0.000	0.000	0.000	0.000
498	A	516	ILE	0	0.006	0.002	27.634	0.013	0.013	0.000	0.000	0.000	0.000
499	A	517	GLU	-1	-0.925	-0.951	31.381	-0.135	-0.135	0.000	0.000	0.000	0.000
500	A	518	THR	0	-0.040	-0.023	33.828	0.011	0.011	0.000	0.000	0.000	0.000
501	A	519	THR	0	0.003	0.000	32.900	0.012	0.012	0.000	0.000	0.000	0.000
502	A	520	LYS	1	0.869	0.952	34.894	0.123	0.123	0.000	0.000	0.000	0.000
503	A	521	LYS	1	0.841	0.922	36.848	0.100	0.100	0.000	0.000	0.000	0.000
504	A	522	LYS	1	0.918	0.938	39.789	0.093	0.093	0.000	0.000	0.000	0.000
505	A	523	LEU	0	0.021	0.014	42.884	0.003	0.003	0.000	0.000	0.000	0.000
506	A	524	GLU	-1	-0.874	-0.924	44.076	-0.070	-0.070	0.000	0.000	0.000	0.000
507	A	525	VAL	0	-0.089	-0.038	44.688	0.003	0.003	0.000	0.000	0.000	0.000
508	A	526	LEU	0	0.026	0.014	40.606	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)