FMO DATABASE

FMODB ID: RY1Z8

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	508
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10196717.837262
FMO2-HF: Nuclear repulsion	9994237.725708
FMO2-HF: Total energy	-202480.111554
FMO2-MP2: Total energy	-203071.742659

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.
-17.891	-9.574	25.009	-11.121	-22.206	-0.073

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 : -0.002 / 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	0.051	0.033	2.701	-5.777	-1.673	4.561	-2.974	-5.691	-0.013
4	A	5	PHE	0	-0.015	-0.006	2.390	-0.690	0.334	0.650	-0.507	-1.167	0.000
5	A	6	HIS	1	0.858	0.932	4.245	0.757	0.787	-0.001	-0.022	-0.007	0.000
6	A	7	ARG	1	0.812	0.889	7.725	0.640	0.640	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.927	-0.962	9.376	-0.333	-0.333	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.003	-0.003	11.184	0.062	0.062	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.002	-0.032	13.530	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.040	0.005	15.660	0.006	0.006	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.060	0.032	16.965	0.027	0.027	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.810	-0.859	16.526	-0.115	-0.115	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.003	-0.006	13.689	0.036	0.036	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.817	-0.889	15.127	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.018	-0.012	18.292	0.042	0.042	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.005	0.000	12.617	0.038	0.038	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.021	-0.028	12.684	0.070	0.070	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.801	0.894	16.367	0.032	0.032	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.020	0.024	19.698	0.015	0.015	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.881	0.925	16.145	-0.260	-0.260	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.005	0.013	15.882	0.080	0.080	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.006	0.001	16.544	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	24	HIS	0	0.073	0.034	17.340	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.046	0.023	16.411	0.038	0.038	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.005	-0.005	13.194	0.059	0.059	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.007	0.001	6.840	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.024	0.000	8.046	0.207	0.207	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.004	0.003	5.334	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.914	0.954	7.180	0.312	0.312	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.002	0.016	8.757	0.030	0.030	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.067	-0.036	10.815	0.096	0.096	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.920	0.949	13.887	0.552	0.552	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.945	0.979	15.432	0.318	0.318	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.014	0.010	17.273	0.063	0.063	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.010	-0.024	16.481	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.026	0.028	15.306	0.036	0.036	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.900	-0.935	14.955	-0.419	-0.419	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.015	-0.002	8.893	-0.093	-0.093	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.035	-0.013	10.693	0.132	0.132	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.029	0.019	9.192	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.026	-0.020	11.138	0.036	0.036	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.009	-0.022	12.549	0.055	0.055	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.794	0.883	14.865	-0.192	-0.192	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.007	-0.003	17.321	0.036	0.036	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.028	0.011	20.334	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.860	-0.920	21.638	0.145	0.145	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.041	0.018	22.781	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.035	-0.019	16.813	0.025	0.025	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.009	0.015	17.814	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	51	HIS	0	0.021	-0.003	15.587	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.014	0.004	14.604	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.816	0.886	13.840	0.139	0.139	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.020	-0.021	10.097	0.029	0.029	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.036	-0.025	13.902	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.028	-0.037	11.875	0.064	0.064	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.013	-0.007	15.160	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.014	0.010	16.599	0.028	0.028	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.785	-0.850	17.114	-0.334	-0.334	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.026	-0.029	14.608	0.017	0.017	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.022	0.001	8.952	-0.090	-0.090	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.782	-0.893	13.068	-0.235	-0.235	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.026	0.025	13.017	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	64	TYR	0	0.020	0.013	15.524	0.059	0.059	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.076	0.012	18.599	0.013	0.013	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.018	0.000	17.723	0.034	0.034	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.784	-0.825	16.577	-0.118	-0.118	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.820	0.891	15.395	0.228	0.228	0.000	0.000	0.000	0.000
68	A	69	PHE	0	0.019	-0.002	11.087	0.042	0.042	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.049	0.023	11.824	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.013	-0.006	6.634	-0.107	-0.107	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.028	0.023	4.467	0.176	0.288	-0.001	-0.012	-0.100	0.000
72	A	73	THR	0	-0.014	-0.052	2.872	-2.314	-0.396	0.433	-0.900	-1.451	-0.010
73	A	74	GLU	-1	-0.784	-0.858	4.710	-0.036	-0.021	-0.001	-0.011	-0.003	0.000
74	A	75	LEU	0	-0.035	0.002	8.192	0.200	0.200	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.003	-0.007	5.724	0.192	0.192	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.851	-0.902	8.014	0.219	0.219	0.000	0.000	0.000	0.000
77	A	78	TYR	0	0.011	-0.022	9.670	0.091	0.091	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.012	-0.032	11.989	0.025	0.025	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.036	-0.006	9.448	0.058	0.058	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.033	-0.012	10.897	0.109	0.109	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.033	-0.009	14.730	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.045	-0.020	16.079	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.014	0.014	17.985	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.037	-0.026	18.603	0.017	0.017	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.012	0.025	14.106	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.080	-0.041	18.357	0.035	0.035	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.771	-0.855	20.129	-0.166	-0.166	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.880	0.908	22.057	0.133	0.133	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.898	-0.922	25.262	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.045	0.033	24.072	0.011	0.011	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.056	-0.044	22.896	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.063	-0.031	21.364	0.011	0.011	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.003	0.015	16.626	0.016	0.016	0.000	0.000	0.000	0.000
94	A	95	HIS	0	0.007	-0.010	16.901	0.037	0.037	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.012	0.003	9.955	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.847	0.908	13.237	-0.302	-0.302	0.000	0.000	0.000	0.000
97	A	98	TYR	0	-0.018	-0.006	11.836	0.141	0.141	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.016	0.022	6.665	-0.127	-0.127	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.012	0.014	8.545	0.245	0.245	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.056	-0.053	6.684	0.766	0.766	0.000	0.000	0.000	0.000
101	A	102	CYS	0	0.013	0.013	7.621	-0.296	-0.296	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.013	0.007	8.070	0.213	0.213	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.767	-0.909	7.353	-0.864	-0.864	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.018	0.013	8.804	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.011	-0.010	8.746	0.072	0.072	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.004	0.009	8.084	-0.073	-0.073	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.834	-0.887	10.442	0.169	0.169	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.936	0.967	13.143	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	110	TRP	0	0.046	0.010	15.500	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.041	-0.009	13.944	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	112	HIS	0	0.013	-0.003	15.950	-0.059	-0.059	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.006	-0.002	17.156	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	114	HIS	1	0.791	0.888	18.083	0.328	0.328	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.033	0.023	20.181	0.024	0.024	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.028	-0.017	22.983	0.017	0.017	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.031	-0.009	26.326	0.007	0.007	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.051	0.032	28.506	0.009	0.009	0.000	0.000	0.000	0.000
118	A	119	GLN	0	0.052	0.055	25.363	0.011	0.011	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.056	0.013	25.753	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.837	-0.896	27.349	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.012	-0.012	30.888	0.008	0.008	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.017	-0.014	25.424	0.005	0.005	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.036	-0.020	25.690	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.067	-0.046	29.389	0.005	0.005	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.041	-0.014	31.003	0.005	0.005	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.812	0.899	26.526	0.031	0.031	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.024	0.032	31.148	0.007	0.007	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.817	-0.907	30.495	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.023	0.015	31.291	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	TRP	0	0.001	-0.010	29.986	0.007	0.007	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.009	-0.004	26.130	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.054	-0.022	20.628	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.003	0.007	21.527	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.022	-0.008	18.925	0.012	0.012	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.875	0.940	19.587	0.095	0.095	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.802	-0.912	19.518	-0.290	-0.290	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.048	-0.016	21.207	0.020	0.020	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.007	-0.017	24.041	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.077	-0.029	26.024	0.007	0.007	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.063	-0.046	25.718	0.010	0.010	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.018	0.012	21.320	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.033	0.019	19.398	0.007	0.007	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.810	-0.874	20.256	-0.098	-0.098	0.000	0.000	0.000	0.000
144	A	145	PHE	0	-0.008	-0.033	16.745	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.069	-0.043	21.948	0.020	0.020	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.018	0.024	23.070	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.012	-0.023	24.519	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.024	-0.004	26.008	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.010	0.011	28.587	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.041	-0.039	31.442	0.008	0.008	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.844	-0.937	34.384	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.026	-0.010	37.462	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.020	0.002	39.176	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.865	0.922	36.287	0.052	0.052	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.011	-0.018	40.069	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.048	0.011	42.970	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.040	0.017	42.257	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.004	-0.007	44.267	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.026	-0.030	41.733	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.011	0.021	37.406	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.049	0.032	35.988	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.853	0.897	36.014	0.017	0.017	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.010	0.029	30.196	0.004	0.004	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.088	-0.053	31.399	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	HIS	0	-0.013	-0.015	29.148	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.004	0.013	27.786	0.004	0.004	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.962	0.978	26.631	0.063	0.063	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.004	-0.006	21.330	0.014	0.014	0.000	0.000	0.000	0.000
169	A	170	MET	0	0.005	0.015	23.177	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	171	CYS	0	0.015	0.006	19.266	0.020	0.020	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.889	-0.918	22.533	0.005	0.005	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.016	-0.014	22.646	0.010	0.010	0.000	0.000	0.000	0.000
173	A	174	GLY	0	-0.017	-0.016	18.755	0.006	0.006	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.779	0.889	18.478	-0.102	-0.102	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.004	-0.010	16.123	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.082	0.017	21.965	0.022	0.022	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.017	-0.010	25.302	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.010	-0.003	27.263	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	GLY	0	-0.010	0.009	29.616	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.008	-0.017	30.001	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.873	-0.901	27.248	0.078	0.078	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.035	-0.027	24.950	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.042	-0.030	20.348	0.024	0.024	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.791	-0.883	16.693	0.155	0.155	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.030	-0.043	13.963	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	187	LEU	0	0.042	0.006	15.622	0.015	0.015	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.011	-0.017	13.543	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.882	-0.901	15.850	0.249	0.249	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.012	0.009	18.257	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.006	-0.003	18.581	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.829	-0.918	17.593	0.182	0.182	0.000	0.000	0.000	0.000
192	A	193	HIS	1	0.798	0.894	20.429	-0.079	-0.079	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.036	0.001	23.535	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.835	0.934	18.758	-0.136	-0.136	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.782	0.887	20.952	-0.180	-0.180	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.026	-0.002	26.585	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.006	0.017	28.220	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.045	-0.047	27.295	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.900	-0.933	30.533	0.011	0.011	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.774	-0.815	32.476	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.004	-0.018	33.996	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.062	-0.050	36.205	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.041	0.027	37.920	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.029	-0.002	37.566	0.004	0.004	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.010	0.000	32.781	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.043	-0.017	30.260	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.026	0.000	29.586	0.009	0.009	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.001	-0.002	23.861	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.907	0.958	25.037	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	211	GLN	0	-0.013	-0.002	24.272	0.005	0.005	0.000	0.000	0.000	0.000
211	A	212	PRO	0	-0.032	0.001	20.132	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.053	0.014	22.171	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.022	-0.015	17.665	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.002	0.008	21.747	0.010	0.010	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.022	-0.007	22.068	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.956	0.986	23.810	0.132	0.132	0.000	0.000	0.000	0.000
217	A	218	VAL	0	-0.009	-0.002	20.682	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	ASN	0	0.048	0.024	23.996	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.030	0.013	26.583	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.008	-0.014	23.658	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.805	-0.914	25.349	-0.187	-0.187	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.039	-0.012	27.579	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.855	-0.911	21.094	-0.291	-0.291	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.083	-0.046	24.131	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.952	0.988	25.685	0.244	0.244	0.000	0.000	0.000	0.000
226	A	244	PHE	0	0.069	0.017	16.047	0.001	0.001	0.000	0.000	0.000	0.000
227	A	245	TRP	0	-0.087	-0.036	11.343	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	246	GLU	-1	-0.749	-0.867	11.442	-0.765	-0.765	0.000	0.000	0.000	0.000
229	A	247	GLU	-1	-0.801	-0.845	10.845	-0.608	-0.608	0.000	0.000	0.000	0.000
230	A	248	PHE	0	0.005	0.000	8.998	-0.117	-0.117	0.000	0.000	0.000	0.000
231	A	249	GLU	-1	-0.800	-0.937	6.891	-1.490	-1.490	0.000	0.000	0.000	0.000
232	A	250	SER	0	-0.032	-0.030	5.980	-0.564	-0.564	0.000	0.000	0.000	0.000
233	A	251	LEU	0	0.009	0.011	6.902	-0.098	-0.098	0.000	0.000	0.000	0.000
234	A	252	GLN	0	-0.054	-0.022	2.282	-2.208	-1.653	2.850	-1.200	-2.206	-0.011
235	A	253	LYS	1	0.872	0.921	2.041	-6.180	-3.905	5.859	-4.140	-3.994	-0.028
236	A	254	GLN	0	-0.006	-0.029	2.949	2.592	1.616	0.441	1.782	-1.248	-0.006
237	A	255	GLU	-1	-0.752	-0.847	2.404	-3.530	-2.449	1.413	-0.689	-1.804	-0.004
238	A	256	VAL	0	-0.010	-0.003	1.958	-0.115	-2.069	8.800	-2.409	-4.437	-0.001
239	A	257	LYS	1	0.806	0.894	4.082	-0.299	-0.166	0.005	-0.039	-0.098	0.000
240	A	258	ASN	0	0.011	0.015	6.627	-0.129	-0.129	0.000	0.000	0.000	0.000
241	A	259	LEU	0	-0.004	0.023	6.411	-0.058	-0.058	0.000	0.000	0.000	0.000
242	A	260	HIS	0	-0.006	-0.003	8.352	0.113	0.113	0.000	0.000	0.000	0.000
243	A	261	GLN	0	-0.017	-0.007	12.122	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	262	ARG	1	0.828	0.885	11.432	0.132	0.132	0.000	0.000	0.000	0.000
245	A	263	LEU	0	0.025	0.013	16.569	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	264	GLU	-1	-0.833	-0.921	19.527	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	265	GLY	0	0.019	0.013	20.127	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	266	GLN	0	-0.062	-0.037	17.365	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.774	0.897	21.249	0.019	0.019	0.000	0.000	0.000	0.000
250	A	268	PRO	0	-0.014	-0.014	24.976	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	269	GLU	-1	-0.777	-0.896	27.311	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	270	ASN	0	0.025	0.000	24.981	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	271	LYS	1	0.972	1.001	25.110	0.032	0.032	0.000	0.000	0.000	0.000
254	A	272	GLY	0	-0.041	-0.024	26.169	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	273	LYS	1	0.857	0.928	26.485	0.055	0.055	0.000	0.000	0.000	0.000
256	A	274	ASN	0	0.028	0.040	21.901	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	275	ARG	1	0.843	0.924	23.381	0.173	0.173	0.000	0.000	0.000	0.000
258	A	276	TYR	0	-0.007	-0.018	18.727	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	277	LYS	1	0.828	0.895	18.904	0.090	0.090	0.000	0.000	0.000	0.000
260	A	278	ASN	0	0.013	0.012	14.865	0.061	0.061	0.000	0.000	0.000	0.000
261	A	279	ILE	0	-0.051	-0.021	14.568	-0.061	-0.061	0.000	0.000	0.000	0.000
262	A	280	LEU	0	-0.001	0.021	15.529	0.030	0.030	0.000	0.000	0.000	0.000
263	A	281	PRO	0	0.002	0.017	15.819	-0.039	-0.039	0.000	0.000	0.000	0.000
264	A	282	PHE	0	0.013	-0.002	10.809	0.039	0.039	0.000	0.000	0.000	0.000
265	A	283	ASP	-1	-0.767	-0.903	16.405	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	284	HIS	0	-0.071	-0.031	14.385	0.040	0.040	0.000	0.000	0.000	0.000
267	A	285	SER	0	-0.018	-0.020	17.743	0.003	0.003	0.000	0.000	0.000	0.000
268	A	286	ARG	1	0.764	0.883	20.295	0.040	0.040	0.000	0.000	0.000	0.000
269	A	287	VAL	0	0.022	0.009	21.767	0.014	0.014	0.000	0.000	0.000	0.000
270	A	288	ILE	0	-0.009	-0.006	25.378	0.005	0.005	0.000	0.000	0.000	0.000
271	A	289	LEU	0	-0.056	-0.011	28.202	0.000	0.000	0.000	0.000	0.000	0.000
272	A	290	GLN	0	0.019	-0.009	31.257	0.004	0.004	0.000	0.000	0.000	0.000
273	A	291	GLY	0	-0.005	0.002	34.253	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	292	ARG	1	0.788	0.871	33.224	0.054	0.054	0.000	0.000	0.000	0.000
275	A	293	ASP	-1	-0.782	-0.887	36.396	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	294	SER	0	0.012	0.002	34.850	0.000	0.000	0.000	0.000	0.000	0.000
277	A	295	ASN	0	-0.081	-0.045	35.493	0.007	0.007	0.000	0.000	0.000	0.000
278	A	296	ILE	0	-0.054	-0.010	34.764	0.002	0.002	0.000	0.000	0.000	0.000
279	A	297	PRO	0	-0.047	-0.015	31.826	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	298	GLY	0	0.068	0.031	29.291	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	299	SER	0	-0.042	-0.032	30.109	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	300	ASP	-1	-0.748	-0.868	28.649	-0.041	-0.041	0.000	0.000	0.000	0.000
283	A	301	TYR	0	-0.043	-0.024	21.966	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	302	ILE	0	0.045	0.005	25.906	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	303	ASN	0	-0.064	-0.033	19.890	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	304	ALA	0	0.006	-0.007	21.930	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	305	ASN	0	-0.029	-0.023	18.536	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	306	TYR	0	-0.041	-0.035	21.098	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	307	ILE	0	-0.040	-0.020	17.988	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	308	LYS	1	0.956	0.965	20.312	0.140	0.140	0.000	0.000	0.000	0.000
291	A	309	ASN	0	0.174	0.052	20.163	-0.028	-0.028	0.000	0.000	0.000	0.000
292	A	310	GLN	0	-0.042	-0.037	16.887	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	311	LEU	0	-0.057	-0.023	16.952	0.008	0.008	0.000	0.000	0.000	0.000
294	A	312	LEU	0	-0.018	0.012	20.913	0.004	0.004	0.000	0.000	0.000	0.000
295	A	313	GLY	0	0.022	0.025	24.600	0.004	0.004	0.000	0.000	0.000	0.000
296	A	314	PRO	0	-0.059	-0.042	27.042	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	315	ASP	-1	-0.910	-0.956	29.350	-0.058	-0.058	0.000	0.000	0.000	0.000
298	A	316	GLU	-1	-0.810	-0.877	27.569	-0.111	-0.111	0.000	0.000	0.000	0.000
299	A	317	ASN	0	-0.080	-0.056	30.498	0.005	0.005	0.000	0.000	0.000	0.000
300	A	318	ALA	0	0.014	0.009	26.700	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	319	LYS	1	0.800	0.890	27.526	0.172	0.172	0.000	0.000	0.000	0.000
302	A	320	THR	0	-0.077	-0.042	25.234	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	321	TYR	0	-0.028	-0.055	22.838	0.001	0.001	0.000	0.000	0.000	0.000
304	A	322	ILE	0	-0.011	-0.007	23.534	0.004	0.004	0.000	0.000	0.000	0.000
305	A	323	ALA	0	-0.005	0.023	19.670	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	324	SER	0	0.006	-0.020	21.531	0.012	0.012	0.000	0.000	0.000	0.000
307	A	325	GLN	0	-0.034	-0.018	22.026	-0.032	-0.032	0.000	0.000	0.000	0.000
308	A	326	GLY	0	-0.018	-0.003	22.867	0.013	0.013	0.000	0.000	0.000	0.000
309	A	327	CYS	0	0.067	0.046	25.727	0.013	0.013	0.000	0.000	0.000	0.000
310	A	328	LEU	0	-0.008	-0.007	26.665	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	329	GLU	-1	-0.873	-0.944	30.113	-0.078	-0.078	0.000	0.000	0.000	0.000
312	A	330	ALA	0	-0.007	-0.005	31.766	0.004	0.004	0.000	0.000	0.000	0.000
313	A	331	THR	0	0.023	0.003	28.260	0.001	0.001	0.000	0.000	0.000	0.000
314	A	332	VAL	0	-0.010	0.001	31.512	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	333	ASN	0	0.028	-0.003	33.785	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	334	ASP	-1	-0.795	-0.874	30.590	-0.070	-0.070	0.000	0.000	0.000	0.000
317	A	335	PHE	0	-0.007	-0.011	27.922	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	336	TRP	0	-0.002	-0.011	31.478	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	337	GLN	0	-0.001	0.026	33.449	0.004	0.004	0.000	0.000	0.000	0.000
320	A	338	MET	0	-0.026	0.005	27.295	0.000	0.000	0.000	0.000	0.000	0.000
321	A	339	ALA	0	0.024	-0.005	31.635	0.000	0.000	0.000	0.000	0.000	0.000
322	A	340	TRP	0	0.000	0.010	33.372	0.001	0.001	0.000	0.000	0.000	0.000
323	A	341	GLN	0	-0.022	-0.012	30.801	0.007	0.007	0.000	0.000	0.000	0.000
324	A	342	GLU	-1	-0.806	-0.881	29.730	-0.086	-0.086	0.000	0.000	0.000	0.000
325	A	343	ASN	0	-0.003	-0.011	32.778	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	344	SER	0	0.006	-0.002	30.862	0.001	0.001	0.000	0.000	0.000	0.000
327	A	345	ARG	1	0.875	0.932	33.599	0.080	0.080	0.000	0.000	0.000	0.000
328	A	346	VAL	0	0.016	0.021	31.753	0.002	0.002	0.000	0.000	0.000	0.000
329	A	347	ILE	0	-0.016	-0.004	30.180	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	348	VAL	0	0.008	0.013	27.284	0.002	0.002	0.000	0.000	0.000	0.000
331	A	349	MET	0	-0.016	0.013	27.219	-0.014	-0.014	0.000	0.000	0.000	0.000
332	A	350	THR	0	-0.013	-0.035	24.301	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	351	THR	0	-0.055	-0.054	25.388	-0.028	-0.028	0.000	0.000	0.000	0.000
334	A	352	ARG	1	0.874	0.933	27.434	0.208	0.208	0.000	0.000	0.000	0.000
335	A	353	GLU	-1	-0.775	-0.882	29.192	-0.150	-0.150	0.000	0.000	0.000	0.000
336	A	354	VAL	0	0.011	0.003	29.856	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	355	GLU	-1	-0.735	-0.825	25.967	-0.234	-0.234	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.817	0.882	27.521	0.201	0.201	0.000	0.000	0.000	0.000
339	A	357	GLY	0	0.052	0.042	29.836	0.002	0.002	0.000	0.000	0.000	0.000
340	A	358	ARG	1	0.863	0.944	20.783	0.267	0.267	0.000	0.000	0.000	0.000
341	A	359	ASN	0	0.023	-0.006	27.803	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	360	LYS	1	0.719	0.849	23.283	0.247	0.247	0.000	0.000	0.000	0.000
343	A	361	CYS	0	-0.014	-0.026	26.328	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	362	VAL	0	-0.021	0.010	29.058	0.004	0.004	0.000	0.000	0.000	0.000
345	A	363	PRO	0	0.055	0.021	32.556	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	364	TYR	0	-0.006	-0.024	30.652	0.005	0.005	0.000	0.000	0.000	0.000
347	A	365	TRP	0	0.037	0.030	33.466	0.002	0.002	0.000	0.000	0.000	0.000
348	A	366	PRO	0	-0.070	-0.021	38.783	0.000	0.000	0.000	0.000	0.000	0.000
349	A	367	GLU	-1	-0.814	-0.918	42.168	-0.090	-0.090	0.000	0.000	0.000	0.000
350	A	368	VAL	0	0.021	-0.001	43.891	0.003	0.003	0.000	0.000	0.000	0.000
351	A	369	GLY	0	-0.031	-0.009	45.764	0.003	0.003	0.000	0.000	0.000	0.000
352	A	370	MET	0	-0.084	-0.030	46.260	0.004	0.004	0.000	0.000	0.000	0.000
353	A	371	GLN	0	0.012	-0.003	46.235	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	372	ARG	1	0.884	0.932	41.008	0.070	0.070	0.000	0.000	0.000	0.000
355	A	373	ALA	0	0.056	0.041	43.631	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	374	TYR	0	-0.046	-0.033	38.289	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	375	GLY	0	0.009	0.007	39.819	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	376	PRO	0	0.008	0.007	39.642	0.001	0.001	0.000	0.000	0.000	0.000
359	A	377	TYR	0	-0.023	-0.019	37.617	0.001	0.001	0.000	0.000	0.000	0.000
360	A	378	SER	0	-0.015	-0.016	42.184	0.000	0.000	0.000	0.000	0.000	0.000
361	A	379	VAL	0	0.016	0.000	39.999	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	380	THR	0	0.039	0.016	43.079	0.002	0.002	0.000	0.000	0.000	0.000
363	A	381	ASN	0	-0.056	-0.039	41.832	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	382	CYS	0	-0.048	-0.035	43.784	0.002	0.002	0.000	0.000	0.000	0.000
365	A	383	GLY	0	0.046	0.033	44.519	0.003	0.003	0.000	0.000	0.000	0.000
366	A	384	GLU	-1	-0.801	-0.873	41.106	-0.102	-0.102	0.000	0.000	0.000	0.000
367	A	385	HIS	0	0.004	0.010	41.388	0.004	0.004	0.000	0.000	0.000	0.000
368	A	386	ASP	-1	-0.863	-0.922	39.469	-0.113	-0.113	0.000	0.000	0.000	0.000
369	A	387	THR	0	0.006	0.010	36.951	0.006	0.006	0.000	0.000	0.000	0.000
370	A	388	THR	0	-0.029	-0.043	36.299	0.000	0.000	0.000	0.000	0.000	0.000
371	A	389	GLU	-1	-0.814	-0.856	32.471	-0.170	-0.170	0.000	0.000	0.000	0.000
372	A	390	TYR	0	-0.022	-0.033	32.658	-0.010	-0.010	0.000	0.000	0.000	0.000
373	A	391	LYS	1	0.829	0.911	34.441	0.112	0.112	0.000	0.000	0.000	0.000
374	A	392	LEU	0	-0.036	-0.011	35.498	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	393	ARG	1	0.860	0.910	35.448	0.120	0.120	0.000	0.000	0.000	0.000
376	A	394	THR	0	0.003	0.006	38.964	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	395	LEU	0	-0.037	-0.019	38.148	0.004	0.004	0.000	0.000	0.000	0.000
378	A	396	GLN	0	0.030	0.016	41.637	0.002	0.002	0.000	0.000	0.000	0.000
379	A	397	VAL	0	0.000	-0.013	39.230	0.000	0.000	0.000	0.000	0.000	0.000
380	A	398	SER	0	0.041	0.010	42.626	0.001	0.001	0.000	0.000	0.000	0.000
381	A	399	PRO	0	-0.009	-0.002	43.297	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	400	LEU	0	-0.017	-0.020	44.546	0.001	0.001	0.000	0.000	0.000	0.000
383	A	401	ASP	-1	-0.960	-0.973	45.956	-0.038	-0.038	0.000	0.000	0.000	0.000
384	A	402	ASN	0	-0.017	-0.024	47.767	0.002	0.002	0.000	0.000	0.000	0.000
385	A	403	GLY	0	0.060	0.035	48.183	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	404	ASP	-1	-0.886	-0.936	49.831	-0.040	-0.040	0.000	0.000	0.000	0.000
387	A	405	LEU	0	-0.118	-0.035	45.014	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	406	ILE	0	-0.011	-0.012	45.372	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	407	ARG	1	0.818	0.919	37.173	0.069	0.069	0.000	0.000	0.000	0.000
390	A	408	GLU	-1	-0.814	-0.887	41.173	-0.079	-0.079	0.000	0.000	0.000	0.000
391	A	409	ILE	0	-0.051	-0.031	35.840	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	410	TRP	0	-0.029	-0.024	37.004	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	411	HIS	0	-0.027	-0.009	32.304	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	412	TYR	0	0.037	0.007	31.926	0.004	0.004	0.000	0.000	0.000	0.000
395	A	413	GLN	0	-0.030	-0.043	31.258	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	414	TYR	0	-0.071	-0.049	28.477	0.000	0.000	0.000	0.000	0.000	0.000
397	A	415	LEU	0	-0.036	-0.023	30.266	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	416	SER	0	-0.002	-0.005	31.287	0.001	0.001	0.000	0.000	0.000	0.000
399	A	417	TRP	0	-0.023	-0.005	21.079	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	418	PRO	0	0.022	0.011	25.285	0.009	0.009	0.000	0.000	0.000	0.000
401	A	419	ASP	-1	-0.830	-0.893	24.619	-0.246	-0.246	0.000	0.000	0.000	0.000
402	A	420	HIS	0	-0.047	-0.026	21.734	-0.029	-0.029	0.000	0.000	0.000	0.000
403	A	421	GLY	0	0.002	0.009	20.038	0.013	0.013	0.000	0.000	0.000	0.000
404	A	422	VAL	0	-0.032	-0.016	19.919	-0.017	-0.017	0.000	0.000	0.000	0.000
405	A	423	PRO	0	0.024	0.002	22.770	0.013	0.013	0.000	0.000	0.000	0.000
406	A	424	SER	0	-0.026	-0.010	25.708	-0.012	-0.012	0.000	0.000	0.000	0.000
407	A	425	GLU	-1	-0.907	-0.947	27.899	-0.166	-0.166	0.000	0.000	0.000	0.000
408	A	426	PRO	0	-0.019	-0.002	26.016	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	427	GLY	0	0.048	0.027	27.860	0.003	0.003	0.000	0.000	0.000	0.000
410	A	428	GLY	0	0.048	0.027	31.312	0.007	0.007	0.000	0.000	0.000	0.000
411	A	429	VAL	0	-0.008	-0.016	25.383	0.002	0.002	0.000	0.000	0.000	0.000
412	A	430	LEU	0	-0.008	-0.007	27.722	0.001	0.001	0.000	0.000	0.000	0.000
413	A	431	SER	0	0.015	0.026	30.172	0.008	0.008	0.000	0.000	0.000	0.000
414	A	432	PHE	0	0.007	-0.007	28.112	0.004	0.004	0.000	0.000	0.000	0.000
415	A	433	LEU	0	0.019	-0.005	25.944	0.003	0.003	0.000	0.000	0.000	0.000
416	A	434	ASP	-1	-0.850	-0.887	29.960	-0.119	-0.119	0.000	0.000	0.000	0.000
417	A	435	GLN	0	-0.024	-0.018	33.204	0.010	0.010	0.000	0.000	0.000	0.000
418	A	436	ILE	0	-0.043	-0.007	29.301	0.006	0.006	0.000	0.000	0.000	0.000
419	A	437	ASN	0	-0.068	-0.053	29.193	0.007	0.007	0.000	0.000	0.000	0.000
420	A	438	GLN	0	0.045	0.012	32.859	0.012	0.012	0.000	0.000	0.000	0.000
421	A	439	ARG	1	0.800	0.912	35.536	0.097	0.097	0.000	0.000	0.000	0.000
422	A	440	GLN	0	-0.022	-0.025	31.877	0.005	0.005	0.000	0.000	0.000	0.000
423	A	441	GLU	-1	-0.920	-0.969	33.557	-0.112	-0.112	0.000	0.000	0.000	0.000
424	A	442	SER	0	-0.099	-0.048	36.631	0.007	0.007	0.000	0.000	0.000	0.000
425	A	443	LEU	0	-0.042	-0.019	37.171	0.006	0.006	0.000	0.000	0.000	0.000
426	A	444	PRO	0	-0.016	-0.001	38.890	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	445	HIS	0	-0.006	-0.017	37.800	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	446	ALA	0	0.032	0.031	35.222	0.002	0.002	0.000	0.000	0.000	0.000
429	A	447	GLY	0	-0.004	0.007	32.996	0.000	0.000	0.000	0.000	0.000	0.000
430	A	448	PRO	0	-0.031	-0.003	27.457	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	449	ILE	0	0.039	0.028	27.562	0.002	0.002	0.000	0.000	0.000	0.000
432	A	450	ILE	0	-0.004	0.013	26.617	-0.014	-0.014	0.000	0.000	0.000	0.000
433	A	451	VAL	0	0.007	0.002	23.453	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	452	HIS	0	0.011	-0.006	23.530	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	453	CYS	0	-0.020	0.031	21.555	-0.011	-0.011	0.000	0.000	0.000	0.000
436	A	454	SER	0	-0.014	-0.038	21.680	0.011	0.011	0.000	0.000	0.000	0.000
437	A	455	ALA	0	0.020	0.011	17.580	0.022	0.022	0.000	0.000	0.000	0.000
438	A	456	GLY	0	0.043	0.020	19.203	0.003	0.003	0.000	0.000	0.000	0.000
439	A	457	ILE	0	-0.048	-0.002	13.577	0.008	0.008	0.000	0.000	0.000	0.000
440	A	458	GLY	0	0.064	0.025	15.624	-0.039	-0.039	0.000	0.000	0.000	0.000
441	A	459	ARG	1	0.820	0.905	16.550	0.291	0.291	0.000	0.000	0.000	0.000
442	A	460	THR	0	0.047	0.019	19.051	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	461	GLY	0	0.076	0.030	16.464	0.017	0.017	0.000	0.000	0.000	0.000
444	A	462	THR	0	-0.065	-0.050	17.502	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	463	ILE	0	-0.014	-0.004	18.944	0.017	0.017	0.000	0.000	0.000	0.000
446	A	464	ILE	0	0.029	0.013	19.858	0.016	0.016	0.000	0.000	0.000	0.000
447	A	465	VAL	0	-0.014	-0.005	16.176	0.011	0.011	0.000	0.000	0.000	0.000
448	A	466	ILE	0	-0.003	-0.005	19.604	0.016	0.016	0.000	0.000	0.000	0.000
449	A	467	ASP	-1	-0.733	-0.837	22.653	-0.171	-0.171	0.000	0.000	0.000	0.000
450	A	468	MET	0	-0.019	-0.006	18.959	0.020	0.020	0.000	0.000	0.000	0.000
451	A	469	LEU	0	-0.026	-0.002	19.617	0.009	0.009	0.000	0.000	0.000	0.000
452	A	470	MET	0	-0.029	-0.012	23.861	0.010	0.010	0.000	0.000	0.000	0.000
453	A	471	GLU	-1	-0.744	-0.832	26.672	-0.138	-0.138	0.000	0.000	0.000	0.000
454	A	472	ASN	0	-0.016	-0.022	24.540	0.006	0.006	0.000	0.000	0.000	0.000
455	A	473	ILE	0	-0.004	0.001	26.136	0.012	0.012	0.000	0.000	0.000	0.000
456	A	474	SER	0	-0.039	-0.040	28.986	0.012	0.012	0.000	0.000	0.000	0.000
457	A	475	THR	0	-0.069	-0.029	30.183	0.011	0.011	0.000	0.000	0.000	0.000
458	A	476	LYS	1	0.757	0.858	26.288	0.128	0.128	0.000	0.000	0.000	0.000
459	A	477	GLY	0	0.049	0.029	31.391	0.009	0.009	0.000	0.000	0.000	0.000
460	A	478	LEU	0	-0.005	-0.005	30.523	-0.011	-0.011	0.000	0.000	0.000	0.000
461	A	479	ASP	-1	-0.934	-0.960	30.705	-0.112	-0.112	0.000	0.000	0.000	0.000
462	A	480	CYS	0	-0.071	-0.024	27.746	0.002	0.002	0.000	0.000	0.000	0.000
463	A	481	ASP	-1	-0.847	-0.927	21.414	-0.215	-0.215	0.000	0.000	0.000	0.000
464	A	482	ILE	0	0.034	0.012	22.836	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	483	ASP	-1	-0.796	-0.873	16.744	-0.373	-0.373	0.000	0.000	0.000	0.000
466	A	484	ILE	0	0.053	0.030	15.961	-0.019	-0.019	0.000	0.000	0.000	0.000
467	A	485	GLN	0	-0.032	-0.012	12.680	-0.080	-0.080	0.000	0.000	0.000	0.000
468	A	486	LYS	1	0.777	0.861	12.902	0.174	0.174	0.000	0.000	0.000	0.000
469	A	487	THR	0	0.020	-0.005	14.782	0.012	0.012	0.000	0.000	0.000	0.000
470	A	488	ILE	0	-0.009	-0.013	10.982	-0.011	-0.011	0.000	0.000	0.000	0.000
471	A	489	GLN	0	-0.049	-0.032	8.179	-0.139	-0.139	0.000	0.000	0.000	0.000
472	A	490	MET	0	-0.018	0.036	11.213	0.011	0.011	0.000	0.000	0.000	0.000
473	A	491	VAL	0	0.048	0.025	13.745	0.031	0.031	0.000	0.000	0.000	0.000
474	A	492	ARG	1	0.827	0.909	7.040	1.485	1.485	0.000	0.000	0.000	0.000
475	A	493	ALA	0	0.004	0.016	10.925	-0.008	-0.008	0.000	0.000	0.000	0.000
476	A	494	GLN	0	-0.055	-0.031	12.492	0.101	0.101	0.000	0.000	0.000	0.000
477	A	495	ARG	1	0.853	0.915	14.211	0.351	0.351	0.000	0.000	0.000	0.000
478	A	496	SER	0	0.041	-0.001	10.843	-0.043	-0.043	0.000	0.000	0.000	0.000
479	A	497	GLY	0	-0.021	-0.019	10.051	0.053	0.053	0.000	0.000	0.000	0.000
480	A	498	MET	0	-0.023	0.024	11.195	0.009	0.009	0.000	0.000	0.000	0.000
481	A	499	VAL	0	0.020	0.031	11.978	-0.101	-0.101	0.000	0.000	0.000	0.000
482	A	500	GLN	0	-0.010	0.001	11.366	-0.129	-0.129	0.000	0.000	0.000	0.000
483	A	501	THR	0	0.002	0.003	11.176	-0.120	-0.120	0.000	0.000	0.000	0.000
484	A	502	GLU	-1	-0.717	-0.831	12.785	-0.486	-0.486	0.000	0.000	0.000	0.000
485	A	503	ALA	0	-0.012	-0.008	13.902	0.058	0.058	0.000	0.000	0.000	0.000
486	A	504	GLN	0	0.049	0.009	15.475	0.001	0.001	0.000	0.000	0.000	0.000
487	A	505	TYR	0	-0.042	-0.050	13.143	0.011	0.011	0.000	0.000	0.000	0.000
488	A	506	LYS	1	0.857	0.905	15.712	0.474	0.474	0.000	0.000	0.000	0.000
489	A	507	PHE	0	0.008	-0.003	18.699	0.039	0.039	0.000	0.000	0.000	0.000
490	A	508	ILE	0	0.017	0.008	16.663	0.028	0.028	0.000	0.000	0.000	0.000
491	A	509	TYR	0	0.001	-0.022	17.087	0.049	0.049	0.000	0.000	0.000	0.000
492	A	510	VAL	0	-0.038	-0.015	21.451	0.029	0.029	0.000	0.000	0.000	0.000
493	A	511	ALA	0	0.002	0.004	23.912	0.024	0.024	0.000	0.000	0.000	0.000
494	A	512	ILE	0	0.009	0.005	22.627	0.020	0.020	0.000	0.000	0.000	0.000
495	A	513	ALA	0	0.038	0.032	25.440	0.018	0.018	0.000	0.000	0.000	0.000
496	A	514	GLN	0	0.022	0.008	27.357	0.008	0.008	0.000	0.000	0.000	0.000
497	A	515	PHE	0	0.030	0.021	28.320	0.013	0.013	0.000	0.000	0.000	0.000
498	A	516	ILE	0	0.029	0.028	26.466	0.014	0.014	0.000	0.000	0.000	0.000
499	A	517	GLU	-1	-0.910	-0.948	30.597	-0.128	-0.128	0.000	0.000	0.000	0.000
500	A	518	THR	0	-0.070	-0.044	33.165	0.011	0.011	0.000	0.000	0.000	0.000
501	A	519	THR	0	0.000	-0.014	32.395	0.010	0.010	0.000	0.000	0.000	0.000
502	A	520	LYS	1	0.789	0.883	32.321	0.153	0.153	0.000	0.000	0.000	0.000
503	A	521	LYS	1	0.839	0.929	36.081	0.106	0.106	0.000	0.000	0.000	0.000
504	A	522	LYS	1	0.960	0.960	39.121	0.096	0.096	0.000	0.000	0.000	0.000
505	A	523	LEU	0	-0.004	0.014	42.234	0.003	0.003	0.000	0.000	0.000	0.000
506	A	524	GLU	-1	-0.891	-0.940	43.105	-0.070	-0.070	0.000	0.000	0.000	0.000
507	A	525	VAL	0	-0.068	-0.025	43.890	0.004	0.004	0.000	0.000	0.000	0.000
508	A	526	LEU	0	-0.003	-0.003	40.126	0.001	0.001	0.000	0.000	0.000	0.000

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