FMO DATABASE

FMODB ID: 37N4L

Calculation Name: 1PEV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PEV

Chain ID: A

ChEMBL ID:

UniProt ID: Q11176

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	610
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12587130.738032
FMO2-HF: Nuclear repulsion	12360460.994169
FMO2-HF: Total energy	-226669.743863
FMO2-MP2: Total energy	-227341.737811

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:SER)

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

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.
-3.816	0.911	0.486	-2.552	-2.66	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.016

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	PHE	0	-0.004	-0.012	2.506	-1.056	1.990	0.136	-1.541	-1.641	0.002
4	A	5	SER	0	-0.014	-0.001	2.697	-3.081	-1.407	0.351	-1.010	-1.014	-0.013
5	A	6	GLN	0	-0.019	-0.010	5.199	0.297	0.304	-0.001	-0.001	-0.005	0.000
6	A	7	THR	0	-0.019	-0.019	8.807	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.034	0.023	11.292	0.062	0.062	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.026	-0.016	14.274	0.000	0.000	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.007	0.026	16.685	0.012	0.012	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.042	-0.027	20.410	0.004	0.004	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.037	0.038	21.410	0.006	0.006	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.080	-0.012	24.052	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.018	0.009	27.350	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.897	0.947	29.161	0.011	0.011	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.055	-0.032	30.916	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.004	0.001	34.647	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.989	0.982	37.861	0.018	0.018	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.004	-0.008	41.188	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.035	-0.010	38.573	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.031	0.015	39.234	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.022	-0.006	32.999	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.025	-0.019	34.432	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.006	0.005	30.851	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.021	0.008	30.218	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.055	-0.044	29.027	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.015	0.003	25.084	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.036	0.023	27.785	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.011	0.002	28.562	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.012	0.002	30.200	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.787	-0.865	25.323	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.879	0.946	20.468	0.065	0.065	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.001	0.007	26.646	0.009	0.009	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.001	-0.008	23.979	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.010	-0.010	25.172	0.004	0.004	0.000	0.000	0.000	0.000
35	A	36	CYS	0	-0.020	-0.005	25.970	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.038	0.007	25.593	0.005	0.005	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.026	0.033	25.006	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.009	-0.020	22.876	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.006	-0.018	20.441	0.007	0.007	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.013	-0.003	21.939	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.002	0.008	20.340	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.022	0.005	21.045	0.010	0.010	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.030	0.013	21.395	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.014	0.020	21.348	0.012	0.012	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.011	-0.016	24.464	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.007	0.008	25.813	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.027	-0.063	19.975	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.003	-0.005	22.295	0.012	0.012	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.016	-0.009	17.366	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.851	-0.896	16.743	-0.236	-0.236	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.018	-0.010	17.819	0.024	0.024	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.903	-0.934	16.573	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.018	-0.026	16.378	0.013	0.013	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.033	-0.013	16.738	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.010	-0.011	17.921	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.781	-0.853	17.858	0.117	0.117	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.059	-0.007	20.790	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.019	-0.015	23.889	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.014	0.007	25.843	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.019	-0.017	27.709	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.060	0.008	25.448	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.119	-0.074	28.666	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.015	0.027	31.090	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.026	0.001	26.820	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.811	0.899	28.926	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.022	-0.003	26.311	0.006	0.006	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.010	0.005	28.319	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.019	-0.005	29.905	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.047	-0.026	29.391	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.002	-0.010	27.218	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.023	-0.006	24.268	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	TYR	0	0.006	0.003	23.728	0.007	0.007	0.000	0.000	0.000	0.000
73	A	74	CYS	0	-0.017	0.022	24.252	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.003	0.013	26.112	0.008	0.008	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.020	-0.013	25.865	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.026	0.011	28.199	0.006	0.006	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.760	-0.858	28.987	0.026	0.026	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.023	-0.046	31.035	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.032	-0.030	32.451	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.027	0.051	34.288	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.106	-0.063	30.058	0.005	0.005	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.016	-0.001	30.345	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.844	0.913	21.585	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.000	-0.013	26.645	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	86	TRP	0	0.022	0.001	20.368	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.742	-0.835	18.580	0.049	0.049	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.032	-0.003	19.708	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.042	-0.055	19.088	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.018	-0.002	14.752	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.025	-0.024	10.025	0.022	0.022	0.000	0.000	0.000	0.000
91	A	92	THR	0	0.000	-0.005	12.485	0.008	0.008	0.000	0.000	0.000	0.000
92	A	93	HIS	1	0.849	0.916	14.017	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.038	0.024	16.351	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.023	-0.008	19.108	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.875	0.963	22.367	-0.067	-0.067	0.000	0.000	0.000	0.000
96	A	97	THR	0	0.003	-0.031	25.440	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.003	0.006	26.919	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.027	-0.010	28.889	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.034	0.031	32.512	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.019	-0.014	34.688	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.027	-0.001	37.170	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.068	-0.045	37.729	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.061	0.024	37.882	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	PRO	0	-0.013	0.000	35.861	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.035	-0.001	33.707	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.809	0.906	35.368	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.695	-0.833	35.942	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.015	-0.013	31.539	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.001	0.018	35.314	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	TRP	0	0.045	0.018	28.689	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.730	-0.846	35.148	0.019	0.019	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.019	-0.013	36.319	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.806	-0.869	36.797	0.023	0.023	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.023	-0.007	31.880	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.847	0.908	33.054	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.763	0.861	35.487	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.038	0.024	31.443	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.019	0.002	35.921	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.002	-0.005	35.669	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.019	0.001	37.566	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.066	0.014	38.690	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.893	-0.945	40.150	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.047	0.036	41.498	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.852	0.917	41.494	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.790	-0.875	42.409	0.021	0.021	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.853	0.923	39.780	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.021	0.024	43.430	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.081	0.033	41.423	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.056	-0.018	38.033	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.045	0.025	39.438	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.024	-0.014	33.115	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.011	0.007	36.575	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.008	-0.002	28.670	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.890	-0.948	30.698	0.054	0.054	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.013	0.002	31.710	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.006	0.021	34.398	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.023	-0.018	35.132	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.004	0.000	38.777	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.038	-0.040	40.829	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.028	-0.003	42.737	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.042	-0.004	45.110	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.008	-0.002	42.335	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.003	-0.017	46.440	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.033	-0.006	49.308	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.023	0.009	47.946	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.013	0.004	50.350	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.866	0.931	49.194	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.066	0.049	43.910	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	MET	0	-0.050	-0.002	43.548	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.036	-0.050	41.723	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.051	-0.017	40.588	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.008	-0.017	38.961	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.829	-0.925	39.643	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.005	0.000	38.389	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.810	0.934	41.799	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.002	0.004	40.888	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.032	0.011	42.346	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.851	0.925	43.398	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.006	-0.010	47.587	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	PHE	0	0.010	-0.004	42.241	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.887	0.947	45.865	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.005	0.008	42.446	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.028	0.032	44.757	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.022	-0.034	44.332	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.008	0.011	44.939	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.004	-0.005	45.514	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.811	-0.906	46.072	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.839	-0.909	48.882	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.042	-0.027	51.255	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.034	-0.023	52.026	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.014	-0.011	49.155	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.020	0.000	49.203	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ILE	0	0.023	0.013	48.937	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	PHE	0	-0.031	-0.002	47.270	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.816	-0.909	48.645	0.009	0.009	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.001	0.015	47.788	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	PRO	0	-0.077	-0.011	44.211	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.020	-0.026	46.100	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	PHE	0	0.017	-0.011	43.060	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.946	0.981	47.219	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.039	0.019	50.173	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.796	0.913	51.823	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.013	-0.013	53.489	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.002	-0.001	53.361	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	PHE	0	0.026	0.006	52.712	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.032	0.002	54.856	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.874	-0.925	55.444	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	189	HIS	1	0.759	0.872	51.530	0.005	0.005	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.034	0.009	55.073	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.853	0.932	52.348	0.007	0.007	0.000	0.000	0.000	0.000
191	A	192	PHE	0	0.020	0.017	47.825	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.008	0.025	47.027	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.013	-0.018	43.438	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.038	-0.014	41.608	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.022	0.013	43.327	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.792	0.891	37.787	0.005	0.005	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.030	0.001	43.034	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.017	-0.006	43.078	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	PRO	0	0.033	-0.001	41.547	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.788	-0.852	42.753	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.018	-0.011	45.396	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.062	-0.051	46.472	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.003	0.001	48.775	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	PHE	0	0.011	0.013	46.993	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.005	0.011	47.180	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.020	0.006	47.149	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.018	-0.042	46.127	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.079	0.028	47.347	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.000	0.010	48.425	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.828	-0.876	50.110	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.044	0.040	51.113	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	THR	0	0.003	-0.018	52.140	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.019	0.013	48.688	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.031	-0.006	51.622	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.028	0.013	51.040	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	TYR	0	0.002	0.001	51.453	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	ASN	0	0.039	0.028	52.291	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.029	-0.002	50.221	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.024	-0.016	50.270	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.840	-0.911	52.518	0.004	0.004	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.017	0.007	53.324	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.070	-0.050	54.089	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.874	0.934	56.404	0.003	0.003	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.026	-0.031	55.372	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.019	0.015	57.141	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.023	-0.012	55.437	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.003	0.020	51.162	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.872	-0.943	54.660	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.785	-0.889	54.200	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.846	-0.910	56.329	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.061	-0.029	57.009	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.097	-0.041	54.235	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.925	0.953	58.913	0.009	0.009	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.072	-0.035	60.263	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.034	0.028	55.232	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.012	0.023	51.750	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	HIS	1	0.796	0.865	47.262	0.017	0.017	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.014	0.009	51.888	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.007	-0.006	50.438	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.008	0.008	46.284	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.017	0.012	45.548	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	PHE	0	-0.007	-0.017	41.372	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.025	0.008	41.028	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.025	-0.003	42.112	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	246	THR	0	0.000	0.012	39.155	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	TRP	0	0.020	0.003	41.437	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	SER	0	0.012	-0.003	40.821	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	PRO	0	0.000	-0.019	38.428	0.002	0.002	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.810	-0.864	40.854	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.021	-0.008	44.071	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.057	-0.045	45.890	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.825	0.904	45.714	0.021	0.021	0.000	0.000	0.000	0.000
253	A	254	ILE	0	-0.013	0.003	45.020	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.004	0.018	41.980	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.000	-0.001	43.357	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	ALA	0	0.041	0.025	40.924	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.006	-0.019	42.993	0.002	0.002	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.034	0.003	44.801	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.836	-0.890	45.963	-0.021	-0.021	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.868	0.946	44.644	0.025	0.025	0.000	0.000	0.000	0.000
261	A	262	THR	0	-0.020	-0.020	45.400	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	263	ILE	0	0.017	0.008	40.333	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.753	0.876	44.417	0.018	0.018	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.014	0.009	43.400	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	TRP	0	-0.035	-0.019	47.051	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	ASN	0	0.034	0.007	49.067	0.001	0.001	0.000	0.000	0.000	0.000
267	A	268	VAL	0	-0.022	-0.023	48.891	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.017	0.002	51.917	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	THR	0	0.000	-0.014	55.105	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.025	0.001	54.190	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.881	0.929	55.105	0.011	0.011	0.000	0.000	0.000	0.000
272	A	273	VAL	0	-0.028	-0.011	50.649	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.835	-0.913	49.461	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	275	LYS	1	0.883	0.946	47.645	0.023	0.023	0.000	0.000	0.000	0.000
275	A	276	THR	0	0.039	0.022	48.628	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.039	-0.007	43.047	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.011	-0.002	45.047	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	VAL	0	0.001	-0.003	40.108	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.025	0.019	42.871	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.023	-0.024	44.971	0.002	0.002	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.886	0.935	42.461	0.038	0.038	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.008	-0.003	43.396	0.001	0.001	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.840	-0.928	39.430	-0.034	-0.034	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.809	-0.911	39.770	-0.039	-0.039	0.000	0.000	0.000	0.000
285	A	286	GLN	0	-0.097	-0.027	41.922	0.001	0.001	0.000	0.000	0.000	0.000
286	A	287	GLN	0	-0.013	-0.009	39.189	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.017	-0.018	37.563	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.030	0.024	36.762	0.003	0.003	0.000	0.000	0.000	0.000
289	A	290	ILE	0	-0.064	-0.028	36.957	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.023	-0.009	32.912	0.003	0.003	0.000	0.000	0.000	0.000
291	A	292	TRP	0	0.028	0.012	36.001	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	293	THR	0	-0.006	-0.008	31.828	0.003	0.003	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.860	0.901	34.035	0.012	0.012	0.000	0.000	0.000	0.000
294	A	295	GLN	0	-0.052	-0.032	29.765	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	296	ALA	0	0.026	0.025	32.677	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.004	0.030	34.633	0.003	0.003	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.006	-0.004	31.817	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	299	SER	0	0.010	-0.023	35.136	0.005	0.005	0.000	0.000	0.000	0.000
299	A	300	ILE	0	-0.032	-0.005	32.070	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	301	SER	0	0.081	0.049	35.569	0.004	0.004	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.027	0.018	36.092	0.000	0.000	0.000	0.000	0.000	0.000
302	A	303	ASN	0	-0.015	-0.009	35.876	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.003	0.003	32.261	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	305	PHE	0	0.000	-0.011	31.639	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	306	ILE	0	0.000	0.010	28.036	0.005	0.005	0.000	0.000	0.000	0.000
306	A	307	ASN	0	-0.009	-0.014	32.397	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	308	PHE	0	0.013	-0.006	29.264	0.003	0.003	0.000	0.000	0.000	0.000
308	A	309	VAL	0	0.013	-0.007	35.333	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	ASN	0	0.015	0.013	38.871	0.003	0.003	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.014	-0.029	40.414	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.839	-0.915	43.346	-0.022	-0.022	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.014	-0.014	43.270	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	GLY	0	-0.024	-0.017	45.161	0.000	0.000	0.000	0.000	0.000	0.000
314	A	315	SER	0	-0.011	-0.009	43.114	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.012	-0.018	37.754	0.000	0.000	0.000	0.000	0.000	0.000
316	A	317	ASP	-1	-0.902	-0.942	36.367	-0.052	-0.052	0.000	0.000	0.000	0.000
317	A	318	GLN	0	0.069	0.037	29.861	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	319	VAL	0	0.003	0.002	33.627	0.004	0.004	0.000	0.000	0.000	0.000
319	A	320	ARG	1	0.824	0.931	25.559	0.084	0.084	0.000	0.000	0.000	0.000
320	A	321	TYR	0	0.046	0.009	29.526	0.008	0.008	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.065	0.021	27.001	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	323	HIS	0	-0.059	-0.010	25.828	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	324	ASN	0	0.036	0.018	26.677	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	325	LYS	1	0.822	0.915	28.539	0.043	0.043	0.000	0.000	0.000	0.000
325	A	326	ALA	0	0.013	0.030	26.059	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	327	ILE	0	0.000	0.007	22.878	0.000	0.000	0.000	0.000	0.000	0.000
327	A	328	THR	0	-0.025	-0.054	25.113	0.001	0.001	0.000	0.000	0.000	0.000
328	A	329	ALA	0	-0.037	0.000	26.173	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	330	LEU	0	0.008	0.004	20.687	0.001	0.001	0.000	0.000	0.000	0.000
330	A	331	SER	0	0.021	0.003	25.098	0.003	0.003	0.000	0.000	0.000	0.000
331	A	332	SER	0	0.026	0.031	22.923	0.000	0.000	0.000	0.000	0.000	0.000
332	A	333	SER	0	-0.042	-0.053	25.059	0.002	0.002	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.017	0.003	26.182	-0.011	-0.011	0.000	0.000	0.000	0.000
334	A	335	ASP	-1	-0.825	-0.885	26.802	-0.160	-0.160	0.000	0.000	0.000	0.000
335	A	336	GLY	0	0.019	0.012	23.620	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	337	LYS	1	0.888	0.940	23.210	0.135	0.135	0.000	0.000	0.000	0.000
337	A	338	THR	0	-0.024	-0.009	25.579	0.005	0.005	0.000	0.000	0.000	0.000
338	A	339	LEU	0	0.015	0.014	20.989	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	340	PHE	0	0.007	-0.006	24.959	0.010	0.010	0.000	0.000	0.000	0.000
340	A	341	SER	0	0.009	-0.022	24.718	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	342	ALA	0	-0.001	-0.003	26.675	0.007	0.007	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.741	-0.851	27.989	-0.063	-0.063	0.000	0.000	0.000	0.000
343	A	344	ALA	0	0.024	-0.015	29.760	0.002	0.002	0.000	0.000	0.000	0.000
344	A	345	GLU	-1	-0.863	-0.926	31.836	-0.034	-0.034	0.000	0.000	0.000	0.000
345	A	346	GLY	0	-0.034	0.003	33.719	0.002	0.002	0.000	0.000	0.000	0.000
346	A	347	HIS	1	0.788	0.889	32.241	0.050	0.050	0.000	0.000	0.000	0.000
347	A	348	ILE	0	0.013	-0.007	30.914	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	349	ASN	0	-0.007	-0.007	28.080	0.009	0.009	0.000	0.000	0.000	0.000
349	A	350	SER	0	0.001	0.009	28.605	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	351	TRP	0	-0.001	-0.026	24.217	0.006	0.006	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.787	-0.855	25.006	-0.168	-0.168	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.048	-0.043	19.761	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	354	SER	0	-0.060	-0.031	20.377	-0.016	-0.016	0.000	0.000	0.000	0.000
354	A	355	THR	0	-0.014	-0.030	21.019	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	356	GLY	0	0.042	0.012	22.396	0.003	0.003	0.000	0.000	0.000	0.000
356	A	357	ILE	0	-0.049	-0.014	22.992	0.013	0.013	0.000	0.000	0.000	0.000
357	A	358	SER	0	0.001	-0.003	26.697	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	359	ASN	0	-0.012	-0.008	28.305	0.011	0.011	0.000	0.000	0.000	0.000
359	A	360	ARG	1	0.860	0.942	31.248	0.061	0.061	0.000	0.000	0.000	0.000
360	A	361	VAL	0	-0.043	-0.021	33.144	0.003	0.003	0.000	0.000	0.000	0.000
361	A	362	PHE	0	-0.010	0.013	35.538	0.004	0.004	0.000	0.000	0.000	0.000
362	A	363	PRO	0	0.025	-0.003	38.987	0.000	0.000	0.000	0.000	0.000	0.000
363	A	364	ASP	-1	-0.824	-0.892	36.505	-0.057	-0.057	0.000	0.000	0.000	0.000
364	A	365	VAL	0	0.021	0.011	36.896	0.002	0.002	0.000	0.000	0.000	0.000
365	A	366	HIS	1	0.782	0.864	36.693	0.058	0.058	0.000	0.000	0.000	0.000
366	A	367	ALA	0	0.024	0.021	38.339	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	368	THR	0	0.009	-0.006	37.436	0.003	0.003	0.000	0.000	0.000	0.000
368	A	369	MET	0	0.057	0.055	31.314	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.017	0.026	31.567	0.001	0.001	0.000	0.000	0.000	0.000
370	A	371	THR	0	-0.023	-0.013	31.155	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.007	-0.004	30.267	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	373	ILE	0	-0.013	-0.012	28.542	0.005	0.005	0.000	0.000	0.000	0.000
373	A	374	LYS	1	0.922	0.958	27.238	0.115	0.115	0.000	0.000	0.000	0.000
374	A	375	THR	0	-0.008	0.029	28.925	0.006	0.006	0.000	0.000	0.000	0.000
375	A	376	THR	0	0.031	0.011	31.565	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	377	SER	0	-0.042	-0.033	33.653	0.001	0.001	0.000	0.000	0.000	0.000
377	A	378	LYS	1	0.875	0.946	34.554	0.078	0.078	0.000	0.000	0.000	0.000
378	A	379	GLY	0	0.002	-0.005	34.931	0.004	0.004	0.000	0.000	0.000	0.000
379	A	380	ASP	-1	-0.905	-0.948	35.954	-0.073	-0.073	0.000	0.000	0.000	0.000
380	A	381	LEU	0	-0.030	-0.030	31.517	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	382	PHE	0	0.012	0.006	34.531	0.006	0.006	0.000	0.000	0.000	0.000
382	A	383	THR	0	0.009	-0.006	33.643	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	384	VAL	0	0.003	0.010	34.420	0.004	0.004	0.000	0.000	0.000	0.000
384	A	385	SER	0	-0.030	-0.025	35.127	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	386	TRP	0	-0.004	-0.010	34.485	0.003	0.003	0.000	0.000	0.000	0.000
386	A	387	ASP	-1	-0.797	-0.872	38.881	-0.044	-0.044	0.000	0.000	0.000	0.000
387	A	388	ASP	-1	-0.866	-0.947	41.066	-0.037	-0.037	0.000	0.000	0.000	0.000
388	A	389	HIS	0	-0.049	-0.023	41.233	0.002	0.002	0.000	0.000	0.000	0.000
389	A	390	LEU	0	0.019	0.013	38.970	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.825	0.898	39.180	0.051	0.051	0.000	0.000	0.000	0.000
391	A	392	VAL	0	0.020	0.020	38.679	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	393	VAL	0	-0.017	-0.005	37.597	0.004	0.004	0.000	0.000	0.000	0.000
393	A	394	PRO	0	0.056	0.036	38.248	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	395	ALA	0	0.065	0.017	36.646	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	396	GLY	0	-0.013	0.002	36.999	0.004	0.004	0.000	0.000	0.000	0.000
396	A	397	GLY	0	-0.019	0.017	38.059	0.001	0.001	0.000	0.000	0.000	0.000
397	A	398	SER	0	-0.069	-0.064	39.829	0.001	0.001	0.000	0.000	0.000	0.000
398	A	399	GLY	0	-0.005	-0.012	36.071	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	400	VAL	0	-0.024	-0.027	34.610	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.751	-0.819	37.613	-0.059	-0.059	0.000	0.000	0.000	0.000
401	A	402	SER	0	-0.003	-0.026	39.056	0.002	0.002	0.000	0.000	0.000	0.000
402	A	403	SER	0	-0.033	-0.028	40.835	0.001	0.001	0.000	0.000	0.000	0.000
403	A	404	LYS	1	0.823	0.896	43.686	0.057	0.057	0.000	0.000	0.000	0.000
404	A	405	ALA	0	0.000	0.011	41.524	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	406	VAL	0	-0.005	0.018	43.202	0.003	0.003	0.000	0.000	0.000	0.000
406	A	407	ALA	0	-0.021	-0.029	43.444	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	408	ASN	0	0.001	-0.009	43.352	0.003	0.003	0.000	0.000	0.000	0.000
408	A	409	LYS	1	0.869	0.941	44.289	0.035	0.035	0.000	0.000	0.000	0.000
409	A	410	LEU	0	0.002	-0.007	40.318	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	411	SER	0	-0.036	-0.060	44.900	0.003	0.003	0.000	0.000	0.000	0.000
411	A	412	SER	0	-0.065	-0.040	43.599	0.002	0.002	0.000	0.000	0.000	0.000
412	A	413	GLN	0	0.039	0.021	38.303	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	414	PRO	0	0.002	0.018	36.826	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	415	LEU	0	-0.023	-0.023	34.074	0.000	0.000	0.000	0.000	0.000	0.000
415	A	416	GLY	0	0.031	0.023	31.995	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	417	LEU	0	-0.061	-0.021	31.682	0.004	0.004	0.000	0.000	0.000	0.000
417	A	418	ALA	0	-0.018	-0.002	31.297	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	419	VAL	0	-0.002	-0.006	32.362	0.007	0.007	0.000	0.000	0.000	0.000
419	A	420	SER	0	-0.002	0.003	32.693	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	421	ALA	0	0.057	0.021	32.375	0.001	0.001	0.000	0.000	0.000	0.000
421	A	422	ASP	-1	-0.737	-0.860	33.395	-0.089	-0.089	0.000	0.000	0.000	0.000
422	A	423	GLY	0	-0.003	-0.019	36.200	0.005	0.005	0.000	0.000	0.000	0.000
423	A	424	ASP	-1	-0.951	-0.943	37.673	-0.066	-0.066	0.000	0.000	0.000	0.000
424	A	425	ILE	0	0.027	0.006	38.719	0.005	0.005	0.000	0.000	0.000	0.000
425	A	426	ALA	0	-0.012	0.007	37.054	-0.006	-0.006	0.000	0.000	0.000	0.000
426	A	427	VAL	0	-0.003	-0.012	36.617	0.005	0.005	0.000	0.000	0.000	0.000
427	A	428	ALA	0	0.013	-0.005	36.056	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	429	ALA	0	0.006	0.022	35.064	0.003	0.003	0.000	0.000	0.000	0.000
429	A	430	CYS	0	-0.011	-0.003	37.019	0.000	0.000	0.000	0.000	0.000	0.000
430	A	431	TYR	0	0.014	0.019	39.533	0.001	0.001	0.000	0.000	0.000	0.000
431	A	432	LYS	1	0.844	0.902	40.912	0.035	0.035	0.000	0.000	0.000	0.000
432	A	433	HIS	0	0.089	0.052	42.557	0.001	0.001	0.000	0.000	0.000	0.000
433	A	434	ILE	0	0.005	0.035	39.840	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	435	ALA	0	-0.025	-0.014	40.911	0.002	0.002	0.000	0.000	0.000	0.000
435	A	436	ILE	0	0.018	0.005	40.697	-0.004	-0.004	0.000	0.000	0.000	0.000
436	A	437	TYR	0	-0.035	-0.016	41.338	0.003	0.003	0.000	0.000	0.000	0.000
437	A	438	SER	0	0.049	0.018	41.850	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	439	HIS	0	-0.027	-0.022	44.179	0.005	0.005	0.000	0.000	0.000	0.000
439	A	440	GLY	0	0.002	0.011	45.753	0.002	0.002	0.000	0.000	0.000	0.000
440	A	441	LYS	1	0.907	0.964	47.131	0.044	0.044	0.000	0.000	0.000	0.000
441	A	442	LEU	0	0.027	0.011	43.648	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	443	THR	0	-0.033	-0.016	45.933	0.003	0.003	0.000	0.000	0.000	0.000
443	A	444	GLU	-1	-0.816	-0.883	45.059	-0.044	-0.044	0.000	0.000	0.000	0.000
444	A	445	VAL	0	0.025	0.023	45.042	0.002	0.002	0.000	0.000	0.000	0.000
445	A	446	PRO	0	0.004	0.009	45.477	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	447	ILE	0	-0.012	0.006	41.336	0.000	0.000	0.000	0.000	0.000	0.000
447	A	448	SER	0	-0.018	-0.019	45.563	0.001	0.001	0.000	0.000	0.000	0.000
448	A	449	TYR	0	0.006	-0.008	38.952	0.001	0.001	0.000	0.000	0.000	0.000
449	A	450	ASN	0	0.033	0.016	40.099	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	451	SER	0	-0.045	-0.028	37.050	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	452	SER	0	-0.028	-0.038	32.747	0.001	0.001	0.000	0.000	0.000	0.000
452	A	453	CYS	0	-0.054	0.005	30.264	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	454	VAL	0	0.011	-0.004	31.547	0.004	0.004	0.000	0.000	0.000	0.000
454	A	455	ALA	0	-0.012	0.010	29.816	-0.007	-0.007	0.000	0.000	0.000	0.000
455	A	456	LEU	0	0.004	0.004	31.625	0.006	0.006	0.000	0.000	0.000	0.000
456	A	457	SER	0	-0.047	-0.040	32.059	-0.006	-0.006	0.000	0.000	0.000	0.000
457	A	458	ASN	0	0.045	0.011	30.621	0.006	0.006	0.000	0.000	0.000	0.000
458	A	459	ASP	-1	-0.841	-0.898	32.655	-0.092	-0.092	0.000	0.000	0.000	0.000
459	A	460	LYS	1	0.777	0.863	35.675	0.090	0.090	0.000	0.000	0.000	0.000
460	A	461	GLN	0	0.022	0.048	37.478	0.009	0.009	0.000	0.000	0.000	0.000
461	A	462	PHE	0	0.012	-0.018	35.561	0.006	0.006	0.000	0.000	0.000	0.000
462	A	463	VAL	0	0.027	0.022	35.886	-0.005	-0.005	0.000	0.000	0.000	0.000
463	A	464	ALA	0	-0.022	-0.002	32.676	0.004	0.004	0.000	0.000	0.000	0.000
464	A	465	VAL	0	0.014	-0.009	34.038	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	466	GLY	0	0.029	0.008	33.006	0.003	0.003	0.000	0.000	0.000	0.000
466	A	467	GLY	0	0.054	0.023	34.007	0.002	0.002	0.000	0.000	0.000	0.000
467	A	468	GLN	0	-0.029	-0.044	35.593	0.000	0.000	0.000	0.000	0.000	0.000
468	A	469	ASP	-1	-0.806	-0.887	37.163	-0.036	-0.036	0.000	0.000	0.000	0.000
469	A	470	SER	0	-0.035	-0.014	35.041	0.002	0.002	0.000	0.000	0.000	0.000
470	A	471	LYS	1	0.841	0.907	35.722	0.034	0.034	0.000	0.000	0.000	0.000
471	A	472	VAL	0	0.006	0.001	32.000	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	473	HIS	1	0.779	0.882	35.287	0.047	0.047	0.000	0.000	0.000	0.000
473	A	474	VAL	0	0.033	0.015	35.298	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	475	TYR	0	-0.036	-0.023	37.920	0.004	0.004	0.000	0.000	0.000	0.000
475	A	476	LYS	1	0.873	0.937	39.609	0.063	0.063	0.000	0.000	0.000	0.000
476	A	477	LEU	0	-0.003	-0.010	40.083	0.003	0.003	0.000	0.000	0.000	0.000
477	A	478	SER	0	-0.008	-0.004	42.699	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	479	GLY	0	0.051	0.032	45.597	0.003	0.003	0.000	0.000	0.000	0.000
479	A	480	ALA	0	0.018	-0.006	44.587	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	481	SER	0	-0.043	-0.013	46.297	0.002	0.002	0.000	0.000	0.000	0.000
481	A	482	VAL	0	0.030	0.008	42.657	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	483	SER	0	-0.012	-0.006	44.443	0.003	0.003	0.000	0.000	0.000	0.000
483	A	484	GLU	-1	-0.785	-0.855	41.624	-0.049	-0.049	0.000	0.000	0.000	0.000
484	A	485	VAL	0	-0.024	-0.019	39.906	0.002	0.002	0.000	0.000	0.000	0.000
485	A	486	LYS	1	0.812	0.902	36.479	0.059	0.059	0.000	0.000	0.000	0.000
486	A	487	THR	0	-0.005	-0.009	39.024	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	488	ILE	0	-0.025	-0.006	32.995	0.003	0.003	0.000	0.000	0.000	0.000
488	A	489	VAL	0	0.007	0.004	35.819	0.001	0.001	0.000	0.000	0.000	0.000
489	A	490	HIS	0	-0.027	-0.007	28.737	-0.006	-0.006	0.000	0.000	0.000	0.000
490	A	491	PRO	0	-0.065	-0.030	30.421	0.003	0.003	0.000	0.000	0.000	0.000
491	A	492	ALA	0	-0.001	-0.005	30.915	0.005	0.005	0.000	0.000	0.000	0.000
492	A	493	GLU	-1	-0.834	-0.916	33.019	-0.034	-0.034	0.000	0.000	0.000	0.000
493	A	494	ILE	0	0.005	0.014	30.365	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	495	THR	0	-0.086	-0.055	26.047	0.002	0.002	0.000	0.000	0.000	0.000
495	A	496	SER	0	-0.008	-0.025	25.100	-0.007	-0.007	0.000	0.000	0.000	0.000
496	A	497	VAL	0	0.018	-0.011	27.415	0.002	0.002	0.000	0.000	0.000	0.000
497	A	498	ALA	0	0.021	0.021	24.882	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	499	PHE	0	0.050	0.029	27.011	0.002	0.002	0.000	0.000	0.000	0.000
499	A	500	SER	0	-0.021	-0.003	25.288	-0.004	-0.004	0.000	0.000	0.000	0.000
500	A	501	ASN	0	0.066	0.019	24.226	0.021	0.021	0.000	0.000	0.000	0.000
501	A	502	ASN	0	-0.004	-0.004	27.203	0.011	0.011	0.000	0.000	0.000	0.000
502	A	503	GLY	0	-0.003	0.001	29.277	0.009	0.009	0.000	0.000	0.000	0.000
503	A	504	ALA	0	-0.026	-0.004	27.924	0.009	0.009	0.000	0.000	0.000	0.000
504	A	505	PHE	0	-0.006	-0.017	24.552	0.008	0.008	0.000	0.000	0.000	0.000
505	A	506	LEU	0	0.014	0.018	28.365	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	507	VAL	0	-0.036	-0.016	23.226	0.003	0.003	0.000	0.000	0.000	0.000
507	A	508	ALA	0	0.028	0.011	26.576	0.003	0.003	0.000	0.000	0.000	0.000
508	A	509	THR	0	0.020	0.017	23.133	-0.003	-0.003	0.000	0.000	0.000	0.000
509	A	510	ASP	-1	-0.699	-0.800	26.290	-0.041	-0.041	0.000	0.000	0.000	0.000
510	A	511	GLN	0	0.013	-0.001	27.048	0.001	0.001	0.000	0.000	0.000	0.000
511	A	512	SER	0	-0.133	-0.081	28.224	0.008	0.008	0.000	0.000	0.000	0.000
512	A	513	ARG	1	0.832	0.898	22.625	0.000	0.000	0.000	0.000	0.000	0.000
513	A	514	LYS	1	0.941	0.989	22.808	0.032	0.032	0.000	0.000	0.000	0.000
514	A	515	VAL	0	0.023	0.012	20.270	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	516	ILE	0	-0.049	-0.031	23.212	-0.006	-0.006	0.000	0.000	0.000	0.000
516	A	517	PRO	0	0.015	0.019	23.238	0.000	0.000	0.000	0.000	0.000	0.000
517	A	518	TYR	0	-0.024	-0.040	26.045	0.008	0.008	0.000	0.000	0.000	0.000
518	A	519	SER	0	0.005	-0.020	29.459	-0.010	-0.010	0.000	0.000	0.000	0.000
519	A	520	VAL	0	0.004	0.007	30.657	0.009	0.009	0.000	0.000	0.000	0.000
520	A	521	ALA	0	0.019	0.011	32.681	0.006	0.006	0.000	0.000	0.000	0.000
521	A	522	ASN	0	-0.040	-0.010	32.832	0.000	0.000	0.000	0.000	0.000	0.000
522	A	523	ASN	0	0.027	0.012	35.196	0.003	0.003	0.000	0.000	0.000	0.000
523	A	524	PHE	0	0.012	-0.007	33.288	0.004	0.004	0.000	0.000	0.000	0.000
524	A	525	GLU	-1	-0.831	-0.883	33.769	-0.054	-0.054	0.000	0.000	0.000	0.000
525	A	526	LEU	0	-0.016	-0.018	28.898	-0.008	-0.008	0.000	0.000	0.000	0.000
526	A	527	ALA	0	-0.013	0.003	26.100	0.000	0.000	0.000	0.000	0.000	0.000
527	A	528	HIS	1	0.860	0.947	21.816	0.120	0.120	0.000	0.000	0.000	0.000
528	A	529	THR	0	0.031	0.002	26.297	0.000	0.000	0.000	0.000	0.000	0.000
529	A	530	ASN	0	-0.009	0.001	21.684	0.003	0.003	0.000	0.000	0.000	0.000
530	A	531	SER	0	0.022	0.010	23.195	-0.007	-0.007	0.000	0.000	0.000	0.000
531	A	532	TRP	0	0.027	-0.001	18.804	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	533	THR	0	-0.015	-0.015	20.509	-0.004	-0.004	0.000	0.000	0.000	0.000
533	A	534	PHE	0	0.053	0.019	14.995	0.003	0.003	0.000	0.000	0.000	0.000
534	A	535	HIS	0	0.014	0.027	16.522	-0.003	-0.003	0.000	0.000	0.000	0.000
535	A	536	THR	0	0.011	0.007	18.401	0.002	0.002	0.000	0.000	0.000	0.000
536	A	537	ALA	0	-0.017	-0.024	20.891	0.003	0.003	0.000	0.000	0.000	0.000
537	A	538	LYS	1	0.947	0.968	22.614	0.028	0.028	0.000	0.000	0.000	0.000
538	A	539	VAL	0	0.019	0.029	20.968	0.001	0.001	0.000	0.000	0.000	0.000
539	A	540	ALA	0	-0.024	-0.019	22.200	0.003	0.003	0.000	0.000	0.000	0.000
540	A	541	CYS	0	-0.045	0.032	20.964	-0.007	-0.007	0.000	0.000	0.000	0.000
541	A	542	VAL	0	0.041	0.013	20.789	-0.004	-0.004	0.000	0.000	0.000	0.000
542	A	543	SER	0	-0.006	0.004	19.724	0.004	0.004	0.000	0.000	0.000	0.000
543	A	544	TRP	0	0.016	-0.011	19.639	-0.024	-0.024	0.000	0.000	0.000	0.000
544	A	545	SER	0	0.029	0.010	17.219	0.003	0.003	0.000	0.000	0.000	0.000
545	A	546	PRO	0	-0.016	-0.034	18.944	0.028	0.028	0.000	0.000	0.000	0.000
546	A	547	ASP	-1	-0.766	-0.871	17.743	-0.386	-0.386	0.000	0.000	0.000	0.000
547	A	548	ASN	0	-0.057	-0.015	21.332	0.027	0.027	0.000	0.000	0.000	0.000
548	A	549	VAL	0	-0.015	-0.002	17.975	0.020	0.020	0.000	0.000	0.000	0.000
549	A	550	ARG	1	0.812	0.885	11.123	0.854	0.854	0.000	0.000	0.000	0.000
550	A	551	LEU	0	-0.008	0.005	17.286	0.029	0.029	0.000	0.000	0.000	0.000
551	A	552	ALA	0	0.000	0.003	15.277	-0.033	-0.033	0.000	0.000	0.000	0.000
552	A	553	THR	0	0.000	0.001	16.496	0.018	0.018	0.000	0.000	0.000	0.000
553	A	554	GLY	0	0.042	0.023	16.591	-0.002	-0.002	0.000	0.000	0.000	0.000
554	A	555	SER	0	0.011	0.002	18.089	0.013	0.013	0.000	0.000	0.000	0.000
555	A	556	LEU	0	0.026	-0.016	19.550	0.004	0.004	0.000	0.000	0.000	0.000
556	A	557	ASP	-1	-0.817	-0.885	17.576	0.037	0.037	0.000	0.000	0.000	0.000
557	A	558	ASN	0	0.014	0.009	16.445	0.048	0.048	0.000	0.000	0.000	0.000
558	A	559	SER	0	-0.123	-0.068	13.294	0.009	0.009	0.000	0.000	0.000	0.000
559	A	560	VAL	0	0.056	0.019	12.263	-0.025	-0.025	0.000	0.000	0.000	0.000
560	A	561	ILE	0	-0.041	-0.010	12.095	0.035	0.035	0.000	0.000	0.000	0.000
561	A	562	VAL	0	0.021	0.008	11.420	-0.010	-0.010	0.000	0.000	0.000	0.000
562	A	563	TRP	0	-0.010	-0.024	13.002	-0.012	-0.012	0.000	0.000	0.000	0.000
563	A	564	ASN	0	0.054	0.002	14.345	-0.014	-0.014	0.000	0.000	0.000	0.000
564	A	565	MET	0	-0.007	-0.005	16.433	0.038	0.038	0.000	0.000	0.000	0.000
565	A	566	ASN	0	-0.002	0.001	18.076	0.041	0.041	0.000	0.000	0.000	0.000
566	A	567	LYS	1	0.777	0.893	14.998	0.276	0.276	0.000	0.000	0.000	0.000
567	A	568	PRO	0	0.013	0.009	16.932	-0.014	-0.014	0.000	0.000	0.000	0.000
568	A	569	SER	0	-0.002	-0.002	18.216	0.014	0.014	0.000	0.000	0.000	0.000
569	A	570	ASP	-1	-0.841	-0.897	13.201	-0.261	-0.261	0.000	0.000	0.000	0.000
570	A	571	HIS	0	-0.030	-0.018	10.340	0.089	0.089	0.000	0.000	0.000	0.000
571	A	572	PRO	0	-0.016	0.002	11.658	-0.094	-0.094	0.000	0.000	0.000	0.000
572	A	573	ILE	0	0.050	0.039	7.041	0.088	0.088	0.000	0.000	0.000	0.000
573	A	574	ILE	0	-0.022	-0.021	8.575	0.043	0.043	0.000	0.000	0.000	0.000
574	A	575	ILE	0	0.019	0.037	7.701	0.271	0.271	0.000	0.000	0.000	0.000
575	A	576	LYS	1	0.862	0.906	9.241	-0.260	-0.260	0.000	0.000	0.000	0.000
576	A	577	GLY	0	0.007	-0.001	10.808	0.026	0.026	0.000	0.000	0.000	0.000
577	A	578	ALA	0	0.030	0.032	11.489	-0.019	-0.019	0.000	0.000	0.000	0.000
578	A	579	HIS	0	-0.048	-0.026	12.457	-0.068	-0.068	0.000	0.000	0.000	0.000
579	A	580	ALA	0	0.025	0.008	15.583	0.014	0.014	0.000	0.000	0.000	0.000
580	A	581	MET	0	-0.026	0.009	16.876	-0.014	-0.014	0.000	0.000	0.000	0.000
581	A	582	SER	0	0.028	0.017	19.229	-0.013	-0.013	0.000	0.000	0.000	0.000
582	A	583	SER	0	-0.043	-0.017	19.293	0.008	0.008	0.000	0.000	0.000	0.000
583	A	584	VAL	0	-0.020	-0.002	16.045	-0.008	-0.008	0.000	0.000	0.000	0.000
584	A	585	ASN	0	-0.022	-0.034	19.436	0.005	0.005	0.000	0.000	0.000	0.000
585	A	586	SER	0	-0.006	-0.016	20.999	-0.003	-0.003	0.000	0.000	0.000	0.000
586	A	587	VAL	0	0.035	-0.004	16.775	-0.006	-0.006	0.000	0.000	0.000	0.000
587	A	588	ILE	0	-0.054	-0.019	18.265	0.015	0.015	0.000	0.000	0.000	0.000
588	A	589	TRP	0	-0.034	0.003	13.918	-0.043	-0.043	0.000	0.000	0.000	0.000
589	A	590	LEU	0	-0.021	-0.013	17.251	0.030	0.030	0.000	0.000	0.000	0.000
590	A	591	ASN	0	0.032	0.018	15.934	-0.025	-0.025	0.000	0.000	0.000	0.000
591	A	592	GLU	-1	-0.859	-0.927	16.498	-0.479	-0.479	0.000	0.000	0.000	0.000
592	A	593	THR	0	-0.036	-0.003	11.846	-0.077	-0.077	0.000	0.000	0.000	0.000
593	A	594	THR	0	-0.011	-0.010	11.766	-0.131	-0.131	0.000	0.000	0.000	0.000
594	A	595	ILE	0	-0.028	-0.007	12.070	0.083	0.083	0.000	0.000	0.000	0.000
595	A	596	VAL	0	0.020	0.025	13.823	-0.022	-0.022	0.000	0.000	0.000	0.000
596	A	597	SER	0	-0.036	-0.046	15.002	0.009	0.009	0.000	0.000	0.000	0.000
597	A	598	ALA	0	0.031	0.013	16.933	0.001	0.001	0.000	0.000	0.000	0.000
598	A	599	GLY	0	0.028	0.014	19.807	0.006	0.006	0.000	0.000	0.000	0.000
599	A	600	GLN	0	0.009	0.002	20.995	-0.007	-0.007	0.000	0.000	0.000	0.000
600	A	601	ASP	-1	-0.774	-0.884	18.992	-0.067	-0.067	0.000	0.000	0.000	0.000
601	A	602	SER	0	-0.069	-0.044	22.706	0.002	0.002	0.000	0.000	0.000	0.000
602	A	603	ASN	0	-0.042	-0.039	18.382	-0.014	-0.014	0.000	0.000	0.000	0.000
603	A	604	ILE	0	0.037	0.004	18.739	0.001	0.001	0.000	0.000	0.000	0.000
604	A	605	LYS	1	0.838	0.921	13.369	0.097	0.097	0.000	0.000	0.000	0.000
605	A	606	PHE	0	0.041	0.032	13.669	0.003	0.003	0.000	0.000	0.000	0.000
606	A	607	TRP	0	-0.013	-0.019	7.911	-0.015	-0.015	0.000	0.000	0.000	0.000
607	A	608	ASN	0	0.007	0.012	8.218	-0.113	-0.113	0.000	0.000	0.000	0.000
608	A	609	VAL	0	0.004	-0.015	7.083	-0.374	-0.374	0.000	0.000	0.000	0.000
609	A	610	PRO	0	0.043	0.027	6.600	0.353	0.353	0.000	0.000	0.000	0.000
610	A	611	PHE	0	0.008	0.013	9.147	-0.055	-0.055	0.000	0.000	0.000	0.000

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