FMO DATABASE

FMODB ID: ZN2JN

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-10185267.397449
FMO2-HF: Nuclear repulsion	9982789.806697
FMO2-HF: Total energy	-202477.590752
FMO2-MP2: Total energy	-203069.554237

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.
-18.353	-9.314	23.422	-11.042	-21.422	-0.052

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 : 0.024 / q_NPA : -0.001

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	0.067	0.050	2.620	-6.235	-2.271	6.019	-3.333	-6.650	-0.011
4	A	5	PHE	0	-0.021	-0.007	2.281	-0.923	-0.032	0.902	-0.505	-1.288	-0.001
5	A	6	HIS	1	0.846	0.933	4.174	0.701	0.758	0.000	-0.027	-0.030	0.000
6	A	7	ARG	1	0.827	0.906	7.752	0.567	0.567	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.929	-0.960	9.567	-0.319	-0.319	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.005	-0.014	11.120	0.066	0.066	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.022	-0.043	13.602	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.043	-0.004	15.616	0.006	0.006	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.043	0.018	16.609	0.026	0.026	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.809	-0.873	16.865	-0.098	-0.098	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.015	0.014	13.826	0.036	0.036	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.821	-0.891	15.418	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.028	-0.013	18.338	0.039	0.039	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.022	0.012	12.970	0.039	0.039	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.054	-0.054	12.533	0.071	0.071	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.824	0.904	16.254	0.033	0.033	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.010	0.030	19.221	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.874	0.928	15.922	-0.275	-0.275	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.002	0.015	15.464	0.076	0.076	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.020	-0.016	16.039	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	24	HIS	0	0.093	0.055	16.823	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.023	0.004	15.844	0.047	0.047	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.021	-0.018	12.706	0.038	0.038	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.004	-0.004	6.615	-0.103	-0.103	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.005	0.003	7.702	0.222	0.222	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.021	-0.010	4.955	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.938	0.966	7.073	0.294	0.294	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.027	0.037	8.654	0.023	0.023	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.039	-0.016	10.858	0.094	0.094	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.928	0.958	14.477	0.515	0.515	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.917	0.964	16.110	0.292	0.292	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.035	-0.001	17.684	0.058	0.058	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.044	-0.040	16.441	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.034	0.039	15.187	0.031	0.031	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.894	-0.950	14.685	-0.417	-0.417	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.010	0.006	8.722	-0.104	-0.104	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.038	-0.022	10.753	0.135	0.135	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.008	-0.008	9.075	-0.106	-0.106	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.003	-0.003	10.972	0.033	0.033	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.012	0.003	12.804	0.065	0.065	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.853	0.924	14.581	-0.203	-0.203	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.018	0.016	16.997	0.042	0.042	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.018	0.009	19.951	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.854	-0.921	21.436	0.142	0.142	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.007	-0.007	22.383	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.047	-0.021	16.553	0.022	0.022	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.028	0.006	17.497	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	51	HIS	0	0.016	-0.019	15.549	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.025	-0.012	14.563	0.010	0.010	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.808	0.921	13.777	0.158	0.158	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.006	-0.029	9.903	0.018	0.018	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.024	-0.017	13.798	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.005	-0.015	11.544	0.061	0.061	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.006	-0.016	14.937	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.010	-0.005	16.401	0.034	0.034	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.824	-0.890	16.839	-0.365	-0.365	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.036	-0.027	14.112	0.018	0.018	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.018	0.007	8.588	-0.066	-0.066	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.796	-0.906	12.783	-0.278	-0.278	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.015	0.032	12.646	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.002	-0.002	15.137	0.054	0.054	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.014	0.010	18.391	0.020	0.020	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.033	0.002	16.999	0.026	0.026	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.806	-0.851	16.476	-0.162	-0.162	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.809	0.893	15.286	0.269	0.269	0.000	0.000	0.000	0.000
68	A	69	PHE	0	0.024	-0.001	10.835	0.026	0.026	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.057	0.026	11.435	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.048	0.020	6.423	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.065	0.041	4.121	0.107	0.247	-0.001	-0.021	-0.118	0.000
72	A	73	THR	0	-0.026	-0.055	2.665	-2.922	-0.939	1.324	-1.169	-2.139	-0.015
73	A	74	GLU	-1	-0.836	-0.890	4.319	-0.019	0.026	0.000	-0.033	-0.013	0.000
74	A	75	LEU	0	-0.053	-0.013	7.770	0.257	0.257	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.005	-0.014	5.514	0.238	0.238	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.861	-0.920	7.580	0.166	0.166	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.015	-0.037	9.426	0.109	0.109	0.000	0.000	0.000	0.000
78	A	79	TYR	0	0.005	-0.017	11.630	0.036	0.036	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.036	0.005	9.436	0.074	0.074	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.030	-0.009	11.095	0.140	0.140	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.046	-0.037	14.685	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.048	-0.012	15.870	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.011	0.016	17.585	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.038	-0.028	18.335	0.023	0.023	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.017	0.034	13.989	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.016	-0.002	18.042	0.042	0.042	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.773	-0.868	20.108	-0.180	-0.180	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.862	0.914	21.784	0.145	0.145	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.922	-0.939	25.079	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.049	0.023	24.630	0.009	0.009	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.035	-0.031	23.065	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.060	-0.039	20.914	0.012	0.012	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.003	0.013	16.495	0.015	0.015	0.000	0.000	0.000	0.000
94	A	95	HIS	0	0.009	-0.012	16.864	0.032	0.032	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.002	0.009	9.929	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.825	0.906	12.927	-0.291	-0.291	0.000	0.000	0.000	0.000
97	A	98	TYR	0	-0.022	-0.009	11.164	0.150	0.150	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.020	0.037	6.222	-0.158	-0.158	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.012	0.017	8.092	0.091	0.091	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.048	-0.070	6.181	0.623	0.623	0.000	0.000	0.000	0.000
101	A	102	CYS	0	0.033	0.018	7.623	-0.221	-0.221	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.023	-0.006	8.071	0.146	0.146	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.765	-0.892	7.458	-0.782	-0.782	0.000	0.000	0.000	0.000
104	A	105	PRO	0	-0.005	0.003	8.937	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.014	-0.012	8.787	0.081	0.081	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.017	0.003	8.206	-0.060	-0.060	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.855	-0.906	10.455	0.192	0.192	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.925	0.967	13.420	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	110	TRP	0	0.056	0.015	15.723	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.049	-0.017	14.050	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	112	HIS	0	0.039	0.002	16.716	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.027	-0.030	17.955	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	114	HIS	1	0.849	0.933	18.680	0.309	0.309	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.043	0.014	20.620	0.023	0.023	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.059	0.003	23.379	0.012	0.012	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.039	-0.016	26.764	0.006	0.006	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.069	0.043	29.095	0.009	0.009	0.000	0.000	0.000	0.000
118	A	119	GLN	0	0.012	0.032	25.439	0.014	0.014	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.035	0.005	26.763	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.857	-0.940	28.005	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.034	-0.016	31.117	0.006	0.006	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.018	-0.020	25.599	0.005	0.005	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.021	-0.006	26.170	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.066	-0.039	29.894	0.004	0.004	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.047	-0.015	31.673	0.005	0.005	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.827	0.907	26.912	0.022	0.022	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.013	0.016	31.780	0.007	0.007	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.826	-0.906	31.136	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.001	0.007	31.610	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	TRP	0	0.003	-0.005	30.454	0.007	0.007	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.003	-0.007	26.316	0.008	0.008	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.037	-0.033	20.581	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.040	0.011	22.008	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.022	0.001	19.319	0.008	0.008	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.837	0.916	20.313	0.086	0.086	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.838	-0.914	19.617	-0.280	-0.280	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.039	-0.011	21.187	0.015	0.015	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.006	-0.017	24.380	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.081	-0.030	26.409	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.039	-0.035	26.003	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.030	0.014	21.766	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.016	0.016	19.752	0.010	0.010	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.806	-0.876	20.579	-0.088	-0.088	0.000	0.000	0.000	0.000
144	A	145	PHE	0	-0.009	-0.035	16.784	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.070	-0.048	22.196	0.018	0.018	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.001	-0.004	23.544	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.008	-0.019	25.056	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.021	-0.004	26.344	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.014	0.013	28.692	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.047	-0.047	31.555	0.008	0.008	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.861	-0.952	34.540	0.005	0.005	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.026	0.016	37.561	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.012	0.001	39.470	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.941	0.985	37.114	0.044	0.044	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.007	-0.029	40.141	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.075	0.000	43.010	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.055	0.025	42.759	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.010	-0.002	44.817	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.009	-0.009	43.206	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.025	0.000	37.984	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.052	0.025	36.126	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.854	0.911	36.371	0.011	0.011	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.004	0.017	30.425	0.005	0.005	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.071	-0.037	31.683	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	166	HIS	0	-0.017	-0.010	29.656	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.026	0.009	27.629	0.005	0.005	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.947	0.985	27.084	0.050	0.050	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.002	0.001	21.920	0.014	0.014	0.000	0.000	0.000	0.000
169	A	170	MET	0	-0.007	0.002	24.056	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	171	CYS	0	-0.011	-0.012	19.599	0.020	0.020	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.942	-0.960	23.077	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.011	0.001	22.482	0.010	0.010	0.000	0.000	0.000	0.000
173	A	174	GLY	0	-0.016	-0.003	18.905	0.017	0.017	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.828	0.914	19.053	-0.122	-0.122	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.010	-0.017	16.634	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.077	0.018	22.291	0.022	0.022	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.012	-0.004	25.340	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.000	-0.004	27.369	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	180	GLY	0	-0.037	0.001	29.909	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.028	-0.001	30.661	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.884	-0.914	27.413	0.090	0.090	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.018	0.011	24.794	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.063	-0.059	20.618	0.022	0.022	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.829	-0.890	16.755	0.188	0.188	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.016	-0.040	14.265	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	187	LEU	0	0.039	0.005	15.517	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	THR	0	0.009	-0.011	13.720	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.863	-0.886	16.073	0.285	0.285	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.025	0.002	18.149	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.003	-0.013	18.634	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.830	-0.896	17.522	0.178	0.178	0.000	0.000	0.000	0.000
192	A	193	HIS	1	0.788	0.894	20.517	-0.096	-0.096	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.053	0.002	23.414	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.786	0.906	18.828	-0.146	-0.146	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.847	0.932	21.629	-0.188	-0.188	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.045	-0.010	26.825	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.002	0.015	28.394	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.038	-0.059	27.749	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.930	-0.957	30.919	0.019	0.019	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.796	-0.831	33.250	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.005	-0.011	34.441	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.092	-0.055	36.532	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.094	0.049	38.862	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.044	-0.023	37.691	0.004	0.004	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.037	0.028	33.009	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.018	0.004	30.613	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.021	0.000	30.086	0.009	0.009	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.015	-0.008	24.175	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.917	0.965	25.741	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	211	GLN	0	-0.032	-0.017	24.407	0.004	0.004	0.000	0.000	0.000	0.000
211	A	212	PRO	0	-0.038	0.013	20.356	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.061	0.026	22.546	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.012	-0.005	17.732	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.007	0.015	22.003	0.010	0.010	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.002	-0.024	22.685	0.004	0.004	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.969	0.985	24.353	0.119	0.119	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.002	0.015	21.343	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	ASN	0	0.089	0.037	24.627	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.044	0.045	27.074	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.003	-0.027	24.011	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.821	-0.920	25.890	-0.176	-0.176	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.037	-0.015	28.160	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.902	-0.935	21.453	-0.285	-0.285	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.075	-0.034	24.633	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.991	1.002	25.893	0.238	0.238	0.000	0.000	0.000	0.000
226	A	244	PHE	0	0.065	0.015	16.448	0.003	0.003	0.000	0.000	0.000	0.000
227	A	245	TRP	0	-0.081	-0.033	11.589	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	246	GLU	-1	-0.752	-0.876	12.110	-0.695	-0.695	0.000	0.000	0.000	0.000
229	A	247	GLU	-1	-0.817	-0.869	11.492	-0.559	-0.559	0.000	0.000	0.000	0.000
230	A	248	PHE	0	-0.003	0.009	9.472	-0.087	-0.087	0.000	0.000	0.000	0.000
231	A	249	GLU	-1	-0.813	-0.928	7.412	-1.327	-1.327	0.000	0.000	0.000	0.000
232	A	250	SER	0	-0.043	-0.034	6.700	-0.416	-0.416	0.000	0.000	0.000	0.000
233	A	251	LEU	0	-0.025	-0.020	7.890	0.023	0.023	0.000	0.000	0.000	0.000
234	A	252	GLN	0	-0.057	-0.017	1.995	-1.100	-2.189	5.172	-1.582	-2.502	-0.014
235	A	253	LYS	1	0.900	0.944	2.223	-4.564	-1.904	1.865	-2.202	-2.322	-0.011
236	A	254	GLN	0	0.001	-0.021	2.444	1.235	1.585	0.400	0.204	-0.955	0.001
237	A	255	GLU	-1	-0.812	-0.876	2.477	-4.642	-3.365	0.717	-0.564	-1.430	-0.003
238	A	256	VAL	0	-0.033	-0.021	2.025	0.306	-1.088	7.011	-1.780	-3.837	0.002
239	A	257	LYS	1	0.842	0.923	3.916	-0.485	-0.330	0.013	-0.030	-0.138	0.000
240	A	258	ASN	0	0.002	0.017	6.830	-0.053	-0.053	0.000	0.000	0.000	0.000
241	A	259	LEU	0	0.006	0.022	5.837	-0.167	-0.167	0.000	0.000	0.000	0.000
242	A	260	HIS	0	-0.023	-0.009	8.548	0.107	0.107	0.000	0.000	0.000	0.000
243	A	261	GLN	0	0.012	0.006	12.350	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	262	ARG	1	0.897	0.948	11.153	0.273	0.273	0.000	0.000	0.000	0.000
245	A	263	LEU	0	0.016	0.009	16.542	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	264	GLU	-1	-0.806	-0.892	19.295	-0.042	-0.042	0.000	0.000	0.000	0.000
247	A	265	GLY	0	-0.009	-0.008	20.179	0.001	0.001	0.000	0.000	0.000	0.000
248	A	266	GLN	0	-0.083	-0.063	17.400	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.844	0.936	21.436	0.037	0.037	0.000	0.000	0.000	0.000
250	A	268	PRO	0	0.000	-0.012	25.109	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	269	GLU	-1	-0.830	-0.929	27.178	-0.032	-0.032	0.000	0.000	0.000	0.000
252	A	270	ASN	0	-0.004	-0.014	24.838	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	271	LYS	1	1.016	1.033	25.178	0.051	0.051	0.000	0.000	0.000	0.000
254	A	272	GLY	0	-0.034	-0.017	25.933	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	273	LYS	1	0.854	0.925	26.478	0.070	0.070	0.000	0.000	0.000	0.000
256	A	274	ASN	0	0.019	0.036	21.886	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	275	ARG	1	0.866	0.946	23.055	0.196	0.196	0.000	0.000	0.000	0.000
258	A	276	TYR	0	-0.019	-0.028	18.643	0.001	0.001	0.000	0.000	0.000	0.000
259	A	277	LYS	1	0.839	0.900	18.461	0.129	0.129	0.000	0.000	0.000	0.000
260	A	278	ASN	0	0.001	-0.005	14.620	0.061	0.061	0.000	0.000	0.000	0.000
261	A	279	ILE	0	-0.032	0.008	14.564	-0.047	-0.047	0.000	0.000	0.000	0.000
262	A	280	LEU	0	-0.013	-0.001	15.385	0.041	0.041	0.000	0.000	0.000	0.000
263	A	281	PRO	0	-0.018	0.011	15.706	-0.046	-0.046	0.000	0.000	0.000	0.000
264	A	282	PHE	0	-0.003	-0.010	10.656	0.046	0.046	0.000	0.000	0.000	0.000
265	A	283	ASP	-1	-0.769	-0.926	16.315	-0.050	-0.050	0.000	0.000	0.000	0.000
266	A	284	HIS	0	-0.070	-0.025	14.638	0.039	0.039	0.000	0.000	0.000	0.000
267	A	285	SER	0	-0.021	-0.008	17.733	0.010	0.010	0.000	0.000	0.000	0.000
268	A	286	ARG	1	0.812	0.914	20.491	0.059	0.059	0.000	0.000	0.000	0.000
269	A	287	VAL	0	0.016	0.000	21.850	0.017	0.017	0.000	0.000	0.000	0.000
270	A	288	ILE	0	-0.023	-0.006	25.380	0.002	0.002	0.000	0.000	0.000	0.000
271	A	289	LEU	0	-0.071	-0.016	27.971	0.002	0.002	0.000	0.000	0.000	0.000
272	A	290	GLN	0	0.011	-0.019	31.047	0.004	0.004	0.000	0.000	0.000	0.000
273	A	291	GLY	0	-0.011	-0.002	34.019	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	292	ARG	1	0.819	0.884	33.217	0.064	0.064	0.000	0.000	0.000	0.000
275	A	293	ASP	-1	-0.795	-0.894	36.239	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	294	SER	0	-0.006	-0.012	34.755	0.000	0.000	0.000	0.000	0.000	0.000
277	A	295	ASN	0	-0.101	-0.050	35.158	0.007	0.007	0.000	0.000	0.000	0.000
278	A	296	ILE	0	-0.035	-0.003	34.268	0.001	0.001	0.000	0.000	0.000	0.000
279	A	297	PRO	0	-0.030	-0.011	31.391	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	298	GLY	0	0.035	0.028	28.979	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	299	SER	0	-0.037	-0.040	29.685	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	300	ASP	-1	-0.751	-0.864	28.548	-0.055	-0.055	0.000	0.000	0.000	0.000
283	A	301	TYR	0	-0.042	-0.037	21.853	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	302	ILE	0	0.064	0.016	25.533	0.001	0.001	0.000	0.000	0.000	0.000
285	A	303	ASN	0	-0.076	-0.035	19.891	-0.023	-0.023	0.000	0.000	0.000	0.000
286	A	304	ALA	0	0.020	-0.003	21.965	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	305	ASN	0	-0.030	-0.013	18.469	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	306	TYR	0	-0.040	-0.029	21.042	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	307	ILE	0	-0.073	-0.051	18.045	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	308	LYS	1	0.980	0.977	20.280	0.148	0.148	0.000	0.000	0.000	0.000
291	A	309	ASN	0	0.154	0.040	20.022	-0.032	-0.032	0.000	0.000	0.000	0.000
292	A	310	GLN	0	-0.041	-0.049	17.349	0.000	0.000	0.000	0.000	0.000	0.000
293	A	311	LEU	0	-0.062	-0.012	17.127	0.012	0.012	0.000	0.000	0.000	0.000
294	A	312	LEU	0	-0.009	0.010	21.026	0.006	0.006	0.000	0.000	0.000	0.000
295	A	313	GLY	0	0.032	0.025	24.504	0.004	0.004	0.000	0.000	0.000	0.000
296	A	314	PRO	0	-0.043	-0.039	27.003	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	315	ASP	-1	-0.935	-0.966	29.488	-0.061	-0.061	0.000	0.000	0.000	0.000
298	A	316	GLU	-1	-0.837	-0.897	27.766	-0.108	-0.108	0.000	0.000	0.000	0.000
299	A	317	ASN	0	-0.046	-0.030	30.213	0.000	0.000	0.000	0.000	0.000	0.000
300	A	318	ALA	0	0.030	0.006	27.160	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	319	LYS	1	0.774	0.890	27.870	0.172	0.172	0.000	0.000	0.000	0.000
302	A	320	THR	0	-0.065	-0.033	25.314	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	321	TYR	0	-0.041	-0.073	22.925	0.001	0.001	0.000	0.000	0.000	0.000
304	A	322	ILE	0	0.019	0.024	23.552	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	323	ALA	0	-0.036	0.009	19.812	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	324	SER	0	0.036	0.003	21.786	0.012	0.012	0.000	0.000	0.000	0.000
307	A	325	GLN	0	-0.041	-0.025	21.867	-0.036	-0.036	0.000	0.000	0.000	0.000
308	A	326	GLY	0	0.045	0.003	22.776	0.012	0.012	0.000	0.000	0.000	0.000
309	A	327	CYS	0	0.006	0.003	25.483	0.011	0.011	0.000	0.000	0.000	0.000
310	A	328	LEU	0	-0.006	0.003	26.635	0.001	0.001	0.000	0.000	0.000	0.000
311	A	329	GLU	-1	-0.867	-0.938	30.140	-0.090	-0.090	0.000	0.000	0.000	0.000
312	A	330	ALA	0	-0.023	-0.014	31.224	0.006	0.006	0.000	0.000	0.000	0.000
313	A	331	THR	0	0.028	0.005	27.996	0.000	0.000	0.000	0.000	0.000	0.000
314	A	332	VAL	0	-0.009	0.006	31.366	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	333	ASN	0	0.020	-0.011	33.697	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	334	ASP	-1	-0.813	-0.884	30.844	-0.082	-0.082	0.000	0.000	0.000	0.000
317	A	335	PHE	0	-0.024	-0.021	28.175	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	336	TRP	0	0.012	-0.015	31.455	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	337	GLN	0	-0.005	0.035	33.546	0.006	0.006	0.000	0.000	0.000	0.000
320	A	338	MET	0	-0.013	0.013	27.081	0.000	0.000	0.000	0.000	0.000	0.000
321	A	339	ALA	0	0.043	0.009	31.511	0.001	0.001	0.000	0.000	0.000	0.000
322	A	340	TRP	0	-0.019	-0.003	33.077	0.001	0.001	0.000	0.000	0.000	0.000
323	A	341	GLN	0	-0.015	0.003	30.780	0.008	0.008	0.000	0.000	0.000	0.000
324	A	342	GLU	-1	-0.796	-0.879	29.664	-0.096	-0.096	0.000	0.000	0.000	0.000
325	A	343	ASN	0	-0.013	-0.005	32.853	0.000	0.000	0.000	0.000	0.000	0.000
326	A	344	SER	0	0.005	0.005	30.805	0.000	0.000	0.000	0.000	0.000	0.000
327	A	345	ARG	1	0.879	0.930	33.459	0.084	0.084	0.000	0.000	0.000	0.000
328	A	346	VAL	0	0.004	0.012	31.928	0.002	0.002	0.000	0.000	0.000	0.000
329	A	347	ILE	0	-0.006	0.001	30.271	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	348	VAL	0	0.019	0.018	27.532	0.001	0.001	0.000	0.000	0.000	0.000
331	A	349	MET	0	-0.008	0.006	27.525	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	350	THR	0	-0.008	-0.021	24.219	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	351	THR	0	-0.032	-0.033	25.529	-0.024	-0.024	0.000	0.000	0.000	0.000
334	A	352	ARG	1	0.881	0.948	27.531	0.209	0.209	0.000	0.000	0.000	0.000
335	A	353	GLU	-1	-0.764	-0.881	29.361	-0.155	-0.155	0.000	0.000	0.000	0.000
336	A	354	VAL	0	0.002	-0.004	29.962	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	355	GLU	-1	-0.751	-0.837	26.133	-0.239	-0.239	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.840	0.890	27.482	0.205	0.205	0.000	0.000	0.000	0.000
339	A	357	GLY	0	0.029	0.028	29.641	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	358	ARG	1	0.917	0.977	21.314	0.274	0.274	0.000	0.000	0.000	0.000
341	A	359	ASN	0	0.030	-0.003	28.205	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	360	LYS	1	0.732	0.850	23.167	0.260	0.260	0.000	0.000	0.000	0.000
343	A	361	CYS	0	-0.034	-0.032	26.337	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	362	VAL	0	-0.062	0.008	28.968	0.004	0.004	0.000	0.000	0.000	0.000
345	A	363	PRO	0	0.078	0.032	32.379	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	364	TYR	0	-0.007	-0.031	30.617	0.006	0.006	0.000	0.000	0.000	0.000
347	A	365	TRP	0	0.026	0.008	33.299	0.000	0.000	0.000	0.000	0.000	0.000
348	A	366	PRO	0	-0.069	-0.016	38.856	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	367	GLU	-1	-0.796	-0.906	42.163	-0.095	-0.095	0.000	0.000	0.000	0.000
350	A	368	VAL	0	0.034	0.008	44.034	0.004	0.004	0.000	0.000	0.000	0.000
351	A	369	GLY	0	-0.040	-0.005	45.950	0.003	0.003	0.000	0.000	0.000	0.000
352	A	370	MET	0	-0.104	-0.053	46.094	0.004	0.004	0.000	0.000	0.000	0.000
353	A	371	GLN	0	0.025	0.002	45.606	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	372	ARG	1	0.896	0.955	40.674	0.079	0.079	0.000	0.000	0.000	0.000
355	A	373	ALA	0	0.043	0.024	43.516	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	374	TYR	0	-0.022	-0.010	38.286	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	375	GLY	0	0.009	0.010	39.769	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	376	PRO	0	-0.001	0.005	39.686	0.001	0.001	0.000	0.000	0.000	0.000
359	A	377	TYR	0	-0.019	-0.043	37.783	0.000	0.000	0.000	0.000	0.000	0.000
360	A	378	SER	0	-0.029	-0.015	42.261	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	379	VAL	0	0.028	0.005	39.494	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	380	THR	0	0.025	0.003	42.518	0.001	0.001	0.000	0.000	0.000	0.000
363	A	381	ASN	0	-0.051	-0.024	41.975	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	382	CYS	0	-0.037	-0.028	43.797	0.002	0.002	0.000	0.000	0.000	0.000
365	A	383	GLY	0	0.044	0.031	44.476	0.003	0.003	0.000	0.000	0.000	0.000
366	A	384	GLU	-1	-0.800	-0.895	41.111	-0.107	-0.107	0.000	0.000	0.000	0.000
367	A	385	HIS	0	-0.009	0.004	41.406	0.004	0.004	0.000	0.000	0.000	0.000
368	A	386	ASP	-1	-0.850	-0.916	39.765	-0.118	-0.118	0.000	0.000	0.000	0.000
369	A	387	THR	0	-0.021	0.005	37.194	0.003	0.003	0.000	0.000	0.000	0.000
370	A	388	THR	0	-0.036	-0.046	36.657	0.001	0.001	0.000	0.000	0.000	0.000
371	A	389	GLU	-1	-0.839	-0.900	32.784	-0.169	-0.169	0.000	0.000	0.000	0.000
372	A	390	TYR	0	-0.038	-0.025	32.997	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	391	LYS	1	0.850	0.919	34.884	0.116	0.116	0.000	0.000	0.000	0.000
374	A	392	LEU	0	-0.048	-0.015	35.854	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	393	ARG	1	0.865	0.916	35.337	0.128	0.128	0.000	0.000	0.000	0.000
376	A	394	THR	0	-0.011	0.003	38.914	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	395	LEU	0	-0.034	-0.022	37.746	0.004	0.004	0.000	0.000	0.000	0.000
378	A	396	GLN	0	0.023	0.013	41.295	0.002	0.002	0.000	0.000	0.000	0.000
379	A	397	VAL	0	-0.001	-0.015	39.064	0.000	0.000	0.000	0.000	0.000	0.000
380	A	398	SER	0	0.075	0.034	42.484	0.001	0.001	0.000	0.000	0.000	0.000
381	A	399	PRO	0	-0.005	0.012	43.226	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	400	LEU	0	0.033	0.008	44.525	0.002	0.002	0.000	0.000	0.000	0.000
383	A	401	ASP	-1	-0.995	-0.987	45.837	-0.044	-0.044	0.000	0.000	0.000	0.000
384	A	402	ASN	0	0.003	-0.029	47.819	0.003	0.003	0.000	0.000	0.000	0.000
385	A	403	GLY	0	0.007	0.016	48.546	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	404	ASP	-1	-0.898	-0.936	49.788	-0.043	-0.043	0.000	0.000	0.000	0.000
387	A	405	LEU	0	-0.130	-0.054	44.927	0.000	0.000	0.000	0.000	0.000	0.000
388	A	406	ILE	0	-0.005	-0.015	45.253	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	407	ARG	1	0.872	0.942	37.775	0.073	0.073	0.000	0.000	0.000	0.000
390	A	408	GLU	-1	-0.860	-0.921	41.794	-0.081	-0.081	0.000	0.000	0.000	0.000
391	A	409	ILE	0	-0.042	-0.024	35.669	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	410	TRP	0	-0.013	-0.009	36.944	0.000	0.000	0.000	0.000	0.000	0.000
393	A	411	HIS	0	0.004	0.007	32.647	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	412	TYR	0	0.078	0.023	32.024	0.004	0.004	0.000	0.000	0.000	0.000
395	A	413	GLN	0	-0.009	-0.014	31.354	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	414	TYR	0	-0.060	-0.042	28.612	0.000	0.000	0.000	0.000	0.000	0.000
397	A	415	LEU	0	-0.049	-0.037	30.327	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	416	SER	0	0.066	0.029	30.975	0.004	0.004	0.000	0.000	0.000	0.000
399	A	417	TRP	0	-0.061	-0.019	21.265	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	418	PRO	0	0.014	0.020	25.219	0.010	0.010	0.000	0.000	0.000	0.000
401	A	419	ASP	-1	-0.826	-0.904	24.789	-0.251	-0.251	0.000	0.000	0.000	0.000
402	A	420	HIS	0	-0.018	-0.015	21.868	-0.038	-0.038	0.000	0.000	0.000	0.000
403	A	421	GLY	0	-0.001	0.011	20.660	0.015	0.015	0.000	0.000	0.000	0.000
404	A	422	VAL	0	-0.043	-0.026	20.062	-0.018	-0.018	0.000	0.000	0.000	0.000
405	A	423	PRO	0	0.024	0.006	22.907	0.013	0.013	0.000	0.000	0.000	0.000
406	A	424	SER	0	0.006	0.011	25.868	-0.011	-0.011	0.000	0.000	0.000	0.000
407	A	425	GLU	-1	-0.930	-0.959	28.146	-0.171	-0.171	0.000	0.000	0.000	0.000
408	A	426	PRO	0	-0.003	-0.005	26.700	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	427	GLY	0	0.033	0.016	28.394	0.002	0.002	0.000	0.000	0.000	0.000
410	A	428	GLY	0	0.029	0.026	31.206	0.007	0.007	0.000	0.000	0.000	0.000
411	A	429	VAL	0	-0.012	-0.023	25.501	0.002	0.002	0.000	0.000	0.000	0.000
412	A	430	LEU	0	0.010	0.007	28.088	0.001	0.001	0.000	0.000	0.000	0.000
413	A	431	SER	0	0.016	0.037	30.386	0.007	0.007	0.000	0.000	0.000	0.000
414	A	432	PHE	0	0.012	-0.007	28.253	0.002	0.002	0.000	0.000	0.000	0.000
415	A	433	LEU	0	0.010	-0.017	25.973	0.003	0.003	0.000	0.000	0.000	0.000
416	A	434	ASP	-1	-0.850	-0.897	30.194	-0.122	-0.122	0.000	0.000	0.000	0.000
417	A	435	GLN	0	-0.048	-0.030	33.196	0.010	0.010	0.000	0.000	0.000	0.000
418	A	436	ILE	0	-0.045	-0.021	29.627	0.005	0.005	0.000	0.000	0.000	0.000
419	A	437	ASN	0	-0.040	-0.035	29.363	0.005	0.005	0.000	0.000	0.000	0.000
420	A	438	GLN	0	0.008	0.001	32.963	0.012	0.012	0.000	0.000	0.000	0.000
421	A	439	ARG	1	0.787	0.901	35.751	0.100	0.100	0.000	0.000	0.000	0.000
422	A	440	GLN	0	-0.016	-0.024	31.879	0.004	0.004	0.000	0.000	0.000	0.000
423	A	441	GLU	-1	-0.930	-0.970	33.852	-0.113	-0.113	0.000	0.000	0.000	0.000
424	A	442	SER	0	-0.109	-0.047	36.607	0.007	0.007	0.000	0.000	0.000	0.000
425	A	443	LEU	0	-0.049	-0.031	37.124	0.006	0.006	0.000	0.000	0.000	0.000
426	A	444	PRO	0	-0.027	-0.002	38.826	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	445	HIS	0	-0.014	-0.017	37.713	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	446	ALA	0	0.019	0.022	35.473	0.002	0.002	0.000	0.000	0.000	0.000
429	A	447	GLY	0	-0.004	0.001	32.896	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	448	PRO	0	-0.021	0.004	27.368	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	449	ILE	0	0.036	0.024	27.760	0.004	0.004	0.000	0.000	0.000	0.000
432	A	450	ILE	0	-0.002	0.004	26.726	-0.014	-0.014	0.000	0.000	0.000	0.000
433	A	451	VAL	0	-0.006	0.003	23.485	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	452	HIS	0	0.004	-0.006	23.443	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	453	CYS	0	-0.015	0.024	21.177	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	454	SER	0	-0.022	-0.024	21.581	0.010	0.010	0.000	0.000	0.000	0.000
437	A	455	ALA	0	0.047	0.004	18.182	0.022	0.022	0.000	0.000	0.000	0.000
438	A	456	GLY	0	0.023	0.010	19.290	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	457	ILE	0	0.007	0.013	13.358	0.003	0.003	0.000	0.000	0.000	0.000
440	A	458	GLY	0	0.059	0.049	15.682	-0.051	-0.051	0.000	0.000	0.000	0.000
441	A	459	ARG	1	0.843	0.920	16.755	0.296	0.296	0.000	0.000	0.000	0.000
442	A	460	THR	0	0.038	0.033	19.654	0.000	0.000	0.000	0.000	0.000	0.000
443	A	461	GLY	0	0.056	0.025	16.639	0.015	0.015	0.000	0.000	0.000	0.000
444	A	462	THR	0	-0.068	-0.067	17.662	0.001	0.001	0.000	0.000	0.000	0.000
445	A	463	ILE	0	-0.026	-0.016	19.084	0.017	0.017	0.000	0.000	0.000	0.000
446	A	464	ILE	0	0.049	0.032	20.006	0.017	0.017	0.000	0.000	0.000	0.000
447	A	465	VAL	0	-0.007	0.000	16.499	0.011	0.011	0.000	0.000	0.000	0.000
448	A	466	ILE	0	-0.007	0.001	19.928	0.020	0.020	0.000	0.000	0.000	0.000
449	A	467	ASP	-1	-0.715	-0.841	22.736	-0.174	-0.174	0.000	0.000	0.000	0.000
450	A	468	MET	0	-0.039	0.000	18.881	0.019	0.019	0.000	0.000	0.000	0.000
451	A	469	LEU	0	-0.046	-0.029	19.753	0.011	0.011	0.000	0.000	0.000	0.000
452	A	470	MET	0	-0.004	0.006	23.869	0.008	0.008	0.000	0.000	0.000	0.000
453	A	471	GLU	-1	-0.754	-0.833	26.698	-0.137	-0.137	0.000	0.000	0.000	0.000
454	A	472	ASN	0	-0.001	-0.006	24.737	0.006	0.006	0.000	0.000	0.000	0.000
455	A	473	ILE	0	-0.016	-0.009	26.364	0.011	0.011	0.000	0.000	0.000	0.000
456	A	474	SER	0	-0.020	-0.021	29.395	0.010	0.010	0.000	0.000	0.000	0.000
457	A	475	THR	0	-0.078	-0.024	30.767	0.010	0.010	0.000	0.000	0.000	0.000
458	A	476	LYS	1	0.759	0.855	26.919	0.124	0.124	0.000	0.000	0.000	0.000
459	A	477	GLY	0	0.086	0.041	32.098	0.000	0.000	0.000	0.000	0.000	0.000
460	A	478	LEU	0	0.015	0.002	31.205	-0.009	-0.009	0.000	0.000	0.000	0.000
461	A	479	ASP	-1	-0.972	-0.985	31.364	-0.104	-0.104	0.000	0.000	0.000	0.000
462	A	480	CYS	0	-0.121	-0.042	28.108	0.000	0.000	0.000	0.000	0.000	0.000
463	A	481	ASP	-1	-0.940	-0.968	22.390	-0.186	-0.186	0.000	0.000	0.000	0.000
464	A	482	ILE	0	0.008	-0.013	22.716	-0.007	-0.007	0.000	0.000	0.000	0.000
465	A	483	ASP	-1	-0.783	-0.865	17.043	-0.353	-0.353	0.000	0.000	0.000	0.000
466	A	484	ILE	0	0.062	0.038	16.658	-0.024	-0.024	0.000	0.000	0.000	0.000
467	A	485	GLN	0	0.024	0.013	12.974	-0.099	-0.099	0.000	0.000	0.000	0.000
468	A	486	LYS	1	0.863	0.909	13.184	0.166	0.166	0.000	0.000	0.000	0.000
469	A	487	THR	0	0.019	-0.005	14.784	0.010	0.010	0.000	0.000	0.000	0.000
470	A	488	ILE	0	-0.011	-0.020	11.452	-0.013	-0.013	0.000	0.000	0.000	0.000
471	A	489	GLN	0	-0.065	-0.046	8.131	-0.159	-0.159	0.000	0.000	0.000	0.000
472	A	490	MET	0	-0.044	0.021	11.209	0.006	0.006	0.000	0.000	0.000	0.000
473	A	491	VAL	0	0.069	0.033	14.000	0.031	0.031	0.000	0.000	0.000	0.000
474	A	492	ARG	1	0.828	0.913	7.629	1.381	1.381	0.000	0.000	0.000	0.000
475	A	493	ALA	0	-0.001	0.009	10.987	-0.031	-0.031	0.000	0.000	0.000	0.000
476	A	494	GLN	0	-0.046	-0.026	12.370	0.091	0.091	0.000	0.000	0.000	0.000
477	A	495	ARG	1	0.870	0.924	13.992	0.384	0.384	0.000	0.000	0.000	0.000
478	A	496	SER	0	0.021	-0.009	10.845	-0.043	-0.043	0.000	0.000	0.000	0.000
479	A	497	GLY	0	-0.025	-0.026	10.051	0.064	0.064	0.000	0.000	0.000	0.000
480	A	498	MET	0	-0.035	0.007	11.212	-0.032	-0.032	0.000	0.000	0.000	0.000
481	A	499	VAL	0	0.000	0.010	12.614	-0.063	-0.063	0.000	0.000	0.000	0.000
482	A	500	GLN	0	-0.050	-0.013	11.027	-0.122	-0.122	0.000	0.000	0.000	0.000
483	A	501	THR	0	0.037	0.013	11.110	-0.129	-0.129	0.000	0.000	0.000	0.000
484	A	502	GLU	-1	-0.756	-0.864	12.962	-0.487	-0.487	0.000	0.000	0.000	0.000
485	A	503	ALA	0	-0.018	-0.019	14.060	0.057	0.057	0.000	0.000	0.000	0.000
486	A	504	GLN	0	0.046	0.016	15.952	0.006	0.006	0.000	0.000	0.000	0.000
487	A	505	TYR	0	-0.044	-0.043	13.673	0.010	0.010	0.000	0.000	0.000	0.000
488	A	506	LYS	1	0.905	0.943	16.100	0.452	0.452	0.000	0.000	0.000	0.000
489	A	507	PHE	0	0.003	0.002	19.076	0.036	0.036	0.000	0.000	0.000	0.000
490	A	508	ILE	0	0.032	0.012	16.891	0.028	0.028	0.000	0.000	0.000	0.000
491	A	509	TYR	0	-0.014	-0.029	17.473	0.046	0.046	0.000	0.000	0.000	0.000
492	A	510	VAL	0	-0.059	-0.037	21.874	0.028	0.028	0.000	0.000	0.000	0.000
493	A	511	ALA	0	-0.001	-0.003	24.125	0.023	0.023	0.000	0.000	0.000	0.000
494	A	512	ILE	0	0.006	0.004	23.144	0.020	0.020	0.000	0.000	0.000	0.000
495	A	513	ALA	0	0.051	0.034	25.856	0.019	0.019	0.000	0.000	0.000	0.000
496	A	514	GLN	0	0.004	0.002	27.766	0.010	0.010	0.000	0.000	0.000	0.000
497	A	515	PHE	0	0.027	0.012	28.712	0.013	0.013	0.000	0.000	0.000	0.000
498	A	516	ILE	0	0.016	0.013	27.036	0.013	0.013	0.000	0.000	0.000	0.000
499	A	517	GLU	-1	-0.911	-0.935	31.099	-0.124	-0.124	0.000	0.000	0.000	0.000
500	A	518	THR	0	-0.051	-0.035	33.728	0.010	0.010	0.000	0.000	0.000	0.000
501	A	519	THR	0	0.049	0.024	32.955	0.011	0.011	0.000	0.000	0.000	0.000
502	A	520	LYS	1	0.765	0.884	33.209	0.145	0.145	0.000	0.000	0.000	0.000
503	A	521	LYS	1	0.825	0.910	36.539	0.103	0.103	0.000	0.000	0.000	0.000
504	A	522	LYS	1	0.941	0.956	39.541	0.093	0.093	0.000	0.000	0.000	0.000
505	A	523	LEU	0	0.000	0.001	42.631	0.003	0.003	0.000	0.000	0.000	0.000
506	A	524	GLU	-1	-0.888	-0.934	43.755	-0.068	-0.068	0.000	0.000	0.000	0.000
507	A	525	VAL	0	-0.091	-0.040	44.433	0.003	0.003	0.000	0.000	0.000	0.000
508	A	526	LEU	0	0.020	0.013	40.390	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)