FMO DATABASE

FMODB ID: KGNR3

Calculation Name: 3MI6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MI6

Chain ID: A

ChEMBL ID:

UniProt ID: Q03PP7

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	742
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-20105602.667811
FMO2-HF: Nuclear repulsion	19806127.357472
FMO2-HF: Total energy	-299475.310339
FMO2-MP2: Total energy	-300348.934464

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.
-27.214	-18.003	8.7	-7.706	-10.207	-0.022

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 : 0.052 / q_NPA : 0.027

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	HIS	1	0.819	0.912	2.301	-9.688	-5.404	2.298	-2.804	-3.779	0.026
4	A	5	VAL	0	0.069	0.039	5.936	-0.461	-0.461	0.000	0.000	0.000	0.000
5	A	6	ASN	0	-0.021	0.001	9.258	0.221	0.221	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.796	-0.888	12.500	0.072	0.072	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.036	-0.015	14.828	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.063	-0.043	16.241	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.016	0.017	15.130	-0.047	-0.047	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.039	-0.027	12.177	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.007	0.007	10.280	0.098	0.098	0.000	0.000	0.000	0.000
12	A	13	HIS	0	0.029	0.034	6.464	-0.203	-0.203	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.003	0.010	5.155	-0.379	-0.408	-0.001	-0.020	0.051	0.000
14	A	15	GLN	0	-0.025	-0.015	2.441	1.325	2.584	0.457	-0.617	-1.100	0.001
15	A	16	THR	0	-0.027	-0.006	2.077	-8.348	-8.288	4.068	-2.159	-1.969	-0.027
16	A	17	ASP	-1	-0.830	-0.919	4.532	0.274	0.371	-0.001	-0.004	-0.092	0.000
17	A	18	HIS	1	0.770	0.839	6.422	0.775	0.775	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.037	-0.020	7.284	0.245	0.245	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.007	-0.033	6.694	-0.560	-0.560	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.005	-0.008	8.110	0.310	0.310	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.049	-0.027	9.290	-0.238	-0.238	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.040	0.021	11.341	0.129	0.129	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.008	-0.007	13.990	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.015	0.013	16.671	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	26	MET	0	-0.016	0.009	19.261	0.040	0.040	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.904	0.938	22.667	0.070	0.070	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.026	-0.036	25.590	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.002	0.008	23.792	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.837	-0.907	22.871	-0.229	-0.229	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.005	-0.007	17.887	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.011	0.000	18.802	0.015	0.015	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.023	-0.005	14.317	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.024	-0.017	14.790	0.074	0.074	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.063	-0.062	12.157	0.104	0.104	0.000	0.000	0.000	0.000
35	A	36	TYR	0	0.069	0.025	11.047	-0.087	-0.087	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.038	0.030	12.263	0.116	0.116	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.000	0.006	11.483	-0.185	-0.185	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.843	0.944	4.157	-0.183	-0.054	-0.001	-0.020	-0.109	0.000
39	A	40	ILE	0	-0.006	0.008	9.463	0.219	0.219	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.018	-0.007	8.970	-0.135	-0.135	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.003	0.013	6.397	-0.131	-0.131	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.002	0.004	9.363	0.144	0.144	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.026	-0.011	12.610	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.041	0.016	14.798	-0.080	-0.080	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.033	0.001	11.183	0.006	0.006	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.033	0.007	17.381	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.004	0.000	21.032	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.044	0.039	16.511	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	50	MET	0	-0.044	-0.005	19.115	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.058	-0.041	21.774	0.020	0.020	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.014	-0.005	25.298	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.887	-0.927	28.090	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	54	TRP	0	-0.050	-0.019	31.608	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.800	0.880	32.221	0.094	0.094	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.847	-0.922	35.896	-0.066	-0.066	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.063	-0.033	38.631	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.002	0.003	34.572	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.004	0.008	35.833	0.005	0.005	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.009	-0.010	34.397	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.097	-0.031	30.114	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.028	-0.002	33.634	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.880	-0.942	36.720	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.934	-0.950	35.919	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.118	-0.073	32.054	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.088	0.058	33.769	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	67	ASN	0	0.029	-0.001	32.085	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.010	0.011	25.847	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	69	GLN	0	0.055	0.003	30.330	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.013	0.002	28.578	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.004	0.009	28.683	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.018	-0.003	28.777	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.049	-0.020	23.896	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.815	0.909	19.248	0.303	0.303	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.022	0.007	21.482	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.766	-0.852	16.230	-0.724	-0.724	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.009	-0.037	19.552	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.005	0.019	22.019	0.023	0.023	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.022	0.015	25.554	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.019	0.010	28.846	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.001	-0.011	32.223	0.006	0.006	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.857	0.911	31.145	0.129	0.129	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.024	0.009	32.881	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.785	-0.858	28.170	-0.205	-0.205	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.041	-0.045	31.669	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.811	0.906	26.564	0.217	0.217	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.006	-0.004	29.244	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.019	0.004	28.110	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.045	0.020	23.679	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	PHE	0	-0.033	-0.029	25.501	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.008	-0.019	27.782	0.014	0.014	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.025	0.017	30.128	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.032	-0.026	32.881	0.010	0.010	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.025	0.012	36.580	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.062	0.020	38.307	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.015	-0.017	41.183	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.042	0.036	41.819	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.085	-0.041	38.145	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.959	0.960	35.798	0.116	0.116	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.026	0.009	34.252	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.014	-0.011	28.835	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.825	-0.900	29.711	-0.117	-0.117	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.030	0.022	23.596	0.010	0.010	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.036	-0.010	25.017	0.012	0.012	0.000	0.000	0.000	0.000
104	A	105	TYR	0	0.025	0.009	16.642	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.886	-0.906	20.754	-0.119	-0.119	0.000	0.000	0.000	0.000
106	A	107	HIS	1	0.830	0.898	17.276	0.249	0.249	0.000	0.000	0.000	0.000
107	A	108	TYR	0	-0.039	-0.057	10.015	-0.072	-0.072	0.000	0.000	0.000	0.000
108	A	109	GLN	0	0.000	0.001	13.088	0.066	0.066	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.014	-0.011	5.332	-0.122	-0.122	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.026	0.001	9.551	0.182	0.182	0.000	0.000	0.000	0.000
111	A	112	THR	0	0.009	-0.014	7.973	-0.325	-0.325	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.049	0.033	8.306	0.145	0.145	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.748	0.857	9.779	0.486	0.486	0.000	0.000	0.000	0.000
114	A	115	GLN	0	0.010	0.010	12.180	0.038	0.038	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.844	0.902	15.942	0.263	0.263	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.018	-0.009	18.469	0.013	0.013	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.035	-0.025	20.638	0.020	0.020	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.062	-0.041	24.025	0.027	0.027	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.006	0.023	23.195	0.012	0.012	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.047	0.045	23.008	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.085	-0.045	18.446	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.007	-0.020	14.558	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	124	PHE	0	-0.023	-0.007	14.664	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.837	-0.944	10.159	-0.659	-0.659	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.830	-0.875	13.085	-0.272	-0.272	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.042	-0.035	13.640	0.039	0.039	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.960	-0.960	11.424	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.784	-0.870	10.269	-0.377	-0.377	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.892	-0.915	4.994	0.175	0.175	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.013	0.002	4.891	-0.881	-0.699	-0.001	-0.009	-0.173	0.000
131	A	132	GLN	0	-0.002	-0.003	2.565	-5.797	-3.308	1.523	-1.719	-2.293	-0.021
132	A	133	THR	0	0.028	0.007	6.284	-0.154	-0.154	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.059	-0.013	8.482	0.149	0.149	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.029	0.019	10.104	0.034	0.034	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.022	-0.020	13.446	0.059	0.059	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.015	-0.025	15.813	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.038	-0.023	18.363	0.016	0.016	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.010	-0.005	22.583	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.745	-0.852	26.219	-0.146	-0.146	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.785	0.879	28.645	0.136	0.136	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.079	-0.027	31.591	0.011	0.011	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.020	-0.057	32.224	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.000	0.010	31.438	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.058	-0.027	27.829	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.012	0.004	25.068	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.027	-0.003	21.553	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.828	-0.893	18.394	-0.317	-0.317	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.008	-0.008	16.564	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.030	-0.024	13.888	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.017	-0.036	10.123	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.001	-0.017	8.565	-0.087	-0.087	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.058	-0.023	2.612	-0.428	0.036	0.349	-0.283	-0.529	-0.001
153	A	154	PHE	0	0.094	0.028	6.095	0.092	0.092	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.027	-0.003	3.239	-0.422	-0.140	0.010	-0.069	-0.223	0.000
155	A	156	HIS	1	0.831	0.865	5.334	0.225	0.219	-0.001	-0.002	0.009	0.000
156	A	157	GLN	0	-0.013	-0.013	8.590	0.025	0.025	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.764	-0.829	8.223	-1.022	-1.022	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.028	0.036	9.133	0.102	0.102	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.045	-0.020	7.982	-0.382	-0.382	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.004	0.003	10.386	0.224	0.224	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.852	0.932	12.472	0.643	0.643	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.027	0.023	14.958	0.077	0.077	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.037	0.033	17.451	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.875	0.945	20.148	0.316	0.316	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.014	0.005	22.044	0.005	0.005	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.014	-0.025	24.463	0.009	0.009	0.000	0.000	0.000	0.000
167	A	168	ASN	0	0.024	0.031	27.016	0.005	0.005	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.011	0.010	28.737	0.008	0.008	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.001	0.000	31.361	0.013	0.013	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.012	-0.011	34.501	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.972	-0.986	37.049	-0.084	-0.084	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.890	0.948	36.620	0.096	0.096	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.010	0.020	32.528	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.014	-0.002	34.908	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.002	0.001	28.511	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	ASN	0	0.011	0.007	32.331	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.892	0.950	28.858	0.211	0.211	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.008	0.002	26.333	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.022	0.015	24.119	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.014	-0.033	20.212	0.007	0.007	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.029	-0.024	17.887	-0.073	-0.073	0.000	0.000	0.000	0.000
182	A	183	GLN	0	0.031	0.011	19.369	0.053	0.053	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.037	-0.003	16.066	-0.057	-0.057	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.702	-0.813	19.228	-0.270	-0.270	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.019	-0.017	17.821	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.013	-0.022	20.077	0.030	0.030	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.739	-0.827	23.105	-0.221	-0.221	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.063	0.028	24.722	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.103	-0.039	26.580	0.013	0.013	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.002	-0.013	21.216	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.800	-0.893	26.445	-0.160	-0.160	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.004	-0.011	26.471	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.038	-0.023	25.837	0.018	0.018	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.018	-0.015	26.840	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.012	-0.001	26.121	0.008	0.008	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.013	-0.025	30.904	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.005	-0.007	34.395	0.004	0.004	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.079	-0.047	37.619	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	TRP	0	-0.010	-0.007	39.326	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.018	0.003	40.675	0.004	0.004	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.973	0.980	39.558	0.113	0.113	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.765	-0.859	34.799	-0.133	-0.133	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.809	0.885	30.146	0.172	0.172	0.000	0.000	0.000	0.000
204	A	205	HIS	0	0.063	0.040	32.511	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.023	0.004	29.007	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.041	-0.012	31.863	0.013	0.013	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.805	0.878	27.838	0.166	0.166	0.000	0.000	0.000	0.000
208	A	209	HIS	0	-0.026	-0.017	31.034	0.013	0.013	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.025	0.036	30.796	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.010	0.005	26.499	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.818	0.902	30.916	0.161	0.161	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.007	-0.008	32.875	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.015	0.011	33.218	0.008	0.008	0.000	0.000	0.000	0.000
214	A	215	MET	0	0.029	0.010	31.078	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.034	-0.009	30.274	0.023	0.023	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.043	0.016	30.227	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.035	0.007	28.366	0.016	0.016	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.006	-0.008	30.493	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.014	-0.017	32.478	0.012	0.012	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.015	0.001	34.373	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.855	0.947	36.725	0.140	0.140	0.000	0.000	0.000	0.000
222	A	223	MET	0	-0.036	-0.010	35.846	0.006	0.006	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.028	0.020	33.735	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.038	-0.018	30.020	0.003	0.003	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.069	-0.049	32.015	0.011	0.011	0.000	0.000	0.000	0.000
226	A	227	HIS	0	0.118	0.099	33.907	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.099	-0.069	36.091	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.033	0.034	32.100	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	230	ASN	0	0.038	0.015	27.459	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	231	PRO	0	0.020	0.003	25.290	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	PHE	0	-0.038	0.014	20.424	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	233	MET	0	-0.013	0.011	22.974	0.027	0.027	0.000	0.000	0.000	0.000
233	A	234	MET	0	-0.035	-0.025	21.585	-0.043	-0.043	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.012	0.019	21.491	0.026	0.026	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.007	0.019	21.613	-0.029	-0.029	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.789	0.850	21.730	0.267	0.267	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.051	0.012	24.825	0.004	0.004	0.000	0.000	0.000	0.000
238	A	239	GLN	0	-0.024	-0.018	27.560	0.004	0.004	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.074	-0.026	22.666	0.015	0.015	0.000	0.000	0.000	0.000
240	A	241	THR	0	0.043	0.018	25.469	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.741	-0.859	24.827	-0.216	-0.216	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.903	-0.960	24.485	-0.122	-0.122	0.000	0.000	0.000	0.000
243	A	244	GLN	0	-0.030	0.000	22.801	0.009	0.009	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.047	0.017	21.721	0.002	0.002	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.039	-0.023	18.852	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.001	0.000	18.451	0.037	0.037	0.000	0.000	0.000	0.000
247	A	248	PHE	0	-0.005	0.004	15.117	-0.047	-0.047	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.007	0.011	17.087	0.063	0.063	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.015	-0.026	17.331	-0.084	-0.084	0.000	0.000	0.000	0.000
250	A	251	ASN	0	0.058	0.023	19.045	0.061	0.061	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.009	-0.008	20.195	-0.042	-0.042	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.020	0.007	19.162	0.028	0.028	0.000	0.000	0.000	0.000
253	A	254	TYR	0	-0.037	-0.055	22.215	0.010	0.010	0.000	0.000	0.000	0.000
254	A	255	SER	0	0.015	-0.017	25.709	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.003	0.009	29.263	0.017	0.017	0.000	0.000	0.000	0.000
256	A	257	ASN	0	0.007	0.014	31.218	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.011	-0.002	27.573	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.002	-0.009	28.071	0.021	0.021	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.821	-0.909	24.606	-0.342	-0.342	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.017	-0.050	26.438	0.027	0.027	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.029	0.002	24.954	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.868	-0.922	27.539	-0.174	-0.174	0.000	0.000	0.000	0.000
263	A	264	VAL	0	0.012	0.022	27.945	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.742	-0.861	29.328	-0.173	-0.173	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.058	-0.039	31.536	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	TYR	0	-0.029	-0.021	30.084	0.015	0.015	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.054	-0.021	29.268	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	THR	0	-0.041	-0.015	25.366	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	270	SER	0	0.009	-0.013	23.540	0.015	0.015	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.778	0.873	23.642	0.242	0.242	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.015	-0.011	20.930	0.023	0.023	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.031	-0.007	21.962	-0.037	-0.037	0.000	0.000	0.000	0.000
273	A	274	THR	0	0.032	0.022	21.722	0.012	0.012	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.045	0.006	23.157	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.003	0.000	24.903	0.014	0.014	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.028	-0.026	28.148	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.027	-0.023	29.975	0.006	0.006	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.910	-0.938	32.322	-0.148	-0.148	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.994	-1.002	35.383	-0.130	-0.130	0.000	0.000	0.000	0.000
280	A	281	PHE	0	-0.050	-0.021	29.983	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.001	0.003	34.786	0.004	0.004	0.000	0.000	0.000	0.000
282	A	283	TRP	0	-0.021	-0.013	31.897	0.000	0.000	0.000	0.000	0.000	0.000
283	A	284	ASN	0	-0.067	-0.044	33.996	0.004	0.004	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.022	0.002	29.496	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.002	-0.007	33.608	0.007	0.007	0.000	0.000	0.000	0.000
286	A	287	PRO	0	0.061	0.012	33.930	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	288	GLN	0	-0.046	-0.026	32.031	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.040	0.005	31.414	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.033	-0.038	26.188	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.018	-0.011	26.685	0.009	0.009	0.000	0.000	0.000	0.000
291	A	292	GLN	0	-0.013	-0.007	19.617	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	293	THR	0	0.011	0.015	21.200	0.013	0.013	0.000	0.000	0.000	0.000
293	A	294	PRO	0	0.037	0.016	21.596	-0.027	-0.027	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.704	-0.812	16.681	-0.618	-0.618	0.000	0.000	0.000	0.000
295	A	296	ALA	0	-0.006	0.004	17.888	0.040	0.040	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.042	-0.021	15.079	-0.092	-0.092	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.025	0.009	13.653	0.077	0.077	0.000	0.000	0.000	0.000
298	A	299	SER	0	0.000	-0.009	12.447	-0.082	-0.082	0.000	0.000	0.000	0.000
299	A	300	TYR	0	0.021	-0.004	12.586	0.113	0.113	0.000	0.000	0.000	0.000
300	A	301	THR	0	0.047	0.024	13.150	-0.032	-0.032	0.000	0.000	0.000	0.000
301	A	302	SER	0	0.008	-0.003	15.258	0.013	0.013	0.000	0.000	0.000	0.000
302	A	303	ALA	0	-0.020	-0.010	17.252	0.044	0.044	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.038	0.045	18.954	0.024	0.024	0.000	0.000	0.000	0.000
304	A	305	MET	0	0.000	-0.014	20.056	-0.032	-0.032	0.000	0.000	0.000	0.000
305	A	306	ASN	0	0.026	0.028	21.797	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	307	GLN	0	-0.053	-0.024	15.013	0.036	0.036	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.004	-0.013	16.131	-0.034	-0.034	0.000	0.000	0.000	0.000
308	A	309	SER	0	0.029	-0.005	17.691	-0.029	-0.029	0.000	0.000	0.000	0.000
309	A	310	GLN	0	0.022	0.002	19.065	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	311	GLN	0	-0.016	0.013	13.365	0.070	0.070	0.000	0.000	0.000	0.000
311	A	312	MET	0	-0.005	0.001	14.988	-0.066	-0.066	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.008	0.002	16.762	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	SER	0	0.018	0.003	15.714	0.009	0.009	0.000	0.000	0.000	0.000
314	A	315	PHE	0	-0.014	-0.007	12.139	0.006	0.006	0.000	0.000	0.000	0.000
315	A	316	TYR	0	0.023	-0.010	15.193	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	317	GLN	0	-0.020	-0.003	18.505	0.008	0.008	0.000	0.000	0.000	0.000
317	A	318	GLN	0	-0.025	-0.009	13.604	0.024	0.024	0.000	0.000	0.000	0.000
318	A	319	HIS	1	0.742	0.861	11.993	0.585	0.585	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.005	0.004	15.820	-0.034	-0.034	0.000	0.000	0.000	0.000
320	A	321	VAL	0	-0.003	-0.002	18.967	0.027	0.027	0.000	0.000	0.000	0.000
321	A	322	ASN	0	0.019	0.021	21.992	0.003	0.003	0.000	0.000	0.000	0.000
322	A	323	PRO	0	0.052	0.001	20.950	0.014	0.014	0.000	0.000	0.000	0.000
323	A	324	ARG	1	0.750	0.878	23.299	0.122	0.122	0.000	0.000	0.000	0.000
324	A	325	PHE	0	0.027	0.003	26.579	0.012	0.012	0.000	0.000	0.000	0.000
325	A	326	ALA	0	-0.043	0.018	22.571	0.007	0.007	0.000	0.000	0.000	0.000
326	A	327	HIS	0	-0.004	-0.013	20.463	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.892	-0.925	25.551	-0.088	-0.088	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.891	-0.967	29.250	-0.085	-0.085	0.000	0.000	0.000	0.000
329	A	330	ARG	1	0.872	0.945	27.212	0.160	0.160	0.000	0.000	0.000	0.000
330	A	331	PRO	0	-0.005	-0.011	33.755	0.006	0.006	0.000	0.000	0.000	0.000
331	A	332	VAL	0	0.003	-0.006	37.549	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	333	LEU	0	-0.002	0.013	38.545	0.006	0.006	0.000	0.000	0.000	0.000
333	A	334	ILE	0	-0.052	-0.031	41.884	0.001	0.001	0.000	0.000	0.000	0.000
334	A	335	ASN	0	0.034	0.008	42.845	0.002	0.002	0.000	0.000	0.000	0.000
335	A	336	ASN	0	0.019	-0.003	45.901	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	TRP	0	0.057	0.021	45.740	0.004	0.004	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.750	-0.858	46.476	-0.077	-0.077	0.000	0.000	0.000	0.000
338	A	339	ALA	0	-0.123	-0.044	49.578	0.003	0.003	0.000	0.000	0.000	0.000
339	A	340	THR	0	-0.073	-0.050	51.866	0.003	0.003	0.000	0.000	0.000	0.000
340	A	341	TYR	0	-0.051	-0.027	49.728	0.001	0.001	0.000	0.000	0.000	0.000
341	A	342	PHE	0	0.005	-0.009	51.060	0.001	0.001	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.971	-0.962	54.683	-0.048	-0.048	0.000	0.000	0.000	0.000
343	A	344	PHE	0	-0.047	-0.027	52.128	0.001	0.001	0.000	0.000	0.000	0.000
344	A	345	ASN	0	0.032	-0.008	57.189	0.001	0.001	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.798	-0.909	55.771	-0.047	-0.047	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.035	-0.005	57.074	0.001	0.001	0.000	0.000	0.000	0.000
347	A	348	LYS	1	0.851	0.905	57.061	0.049	0.049	0.000	0.000	0.000	0.000
348	A	349	LEU	0	0.064	0.036	51.908	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	350	MET	0	0.049	0.045	53.489	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	351	THR	0	-0.154	-0.079	55.566	0.001	0.001	0.000	0.000	0.000	0.000
351	A	352	ILE	0	0.032	0.002	50.934	0.001	0.001	0.000	0.000	0.000	0.000
352	A	353	VAL	0	0.064	0.054	50.139	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	354	ASN	0	0.006	-0.009	51.616	0.000	0.000	0.000	0.000	0.000	0.000
354	A	355	GLN	0	-0.032	-0.005	53.503	0.003	0.003	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.057	0.026	48.237	0.000	0.000	0.000	0.000	0.000	0.000
356	A	357	LYS	1	0.899	0.952	47.975	0.045	0.045	0.000	0.000	0.000	0.000
357	A	358	ARG	1	0.842	0.915	50.005	0.040	0.040	0.000	0.000	0.000	0.000
358	A	359	LEU	0	-0.041	-0.024	48.674	0.002	0.002	0.000	0.000	0.000	0.000
359	A	360	GLY	0	-0.003	0.006	46.396	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	361	ILE	0	-0.014	-0.001	44.250	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	362	GLU	-1	-0.770	-0.863	39.716	-0.067	-0.067	0.000	0.000	0.000	0.000
362	A	363	MET	0	-0.022	-0.001	38.177	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	364	PHE	0	-0.008	-0.004	43.124	0.001	0.001	0.000	0.000	0.000	0.000
364	A	365	VAL	0	-0.008	-0.010	41.354	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	366	LEU	0	-0.014	-0.007	44.564	0.002	0.002	0.000	0.000	0.000	0.000
366	A	367	ASP	-1	-0.802	-0.917	44.200	-0.092	-0.092	0.000	0.000	0.000	0.000
367	A	368	ASP	-1	-0.776	-0.890	46.685	-0.076	-0.076	0.000	0.000	0.000	0.000
368	A	369	GLY	0	0.024	0.007	48.283	0.003	0.003	0.000	0.000	0.000	0.000
369	A	370	TRP	0	-0.091	-0.045	46.368	0.005	0.005	0.000	0.000	0.000	0.000
370	A	371	PHE	0	0.001	-0.004	48.304	0.001	0.001	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.031	0.014	52.086	0.000	0.000	0.000	0.000	0.000	0.000
372	A	373	HIS	0	-0.098	-0.064	54.722	0.003	0.003	0.000	0.000	0.000	0.000
373	A	374	ARG	1	0.791	0.891	49.233	0.077	0.077	0.000	0.000	0.000	0.000
374	A	375	ASP	-1	-0.830	-0.910	54.836	-0.054	-0.054	0.000	0.000	0.000	0.000
375	A	376	ASP	-1	-0.845	-0.908	56.017	-0.060	-0.060	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.885	-0.936	50.923	-0.076	-0.076	0.000	0.000	0.000	0.000
377	A	378	THR	0	-0.069	-0.072	52.125	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	379	THR	0	-0.033	0.000	54.233	0.000	0.000	0.000	0.000	0.000	0.000
379	A	380	SER	0	0.044	0.007	53.051	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	381	LEU	0	-0.032	0.004	46.714	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.029	-0.003	47.666	0.000	0.000	0.000	0.000	0.000	0.000
382	A	383	ASP	-1	-0.818	-0.904	48.695	-0.065	-0.065	0.000	0.000	0.000	0.000
383	A	384	TRP	0	-0.003	-0.007	45.475	0.001	0.001	0.000	0.000	0.000	0.000
384	A	385	PHE	0	-0.034	-0.018	48.860	0.000	0.000	0.000	0.000	0.000	0.000
385	A	386	VAL	0	0.004	0.007	51.473	0.000	0.000	0.000	0.000	0.000	0.000
386	A	387	ASP	-1	-0.739	-0.834	53.587	-0.052	-0.052	0.000	0.000	0.000	0.000
387	A	388	GLN	0	-0.035	-0.044	56.159	0.001	0.001	0.000	0.000	0.000	0.000
388	A	389	ARG	1	0.832	0.934	59.106	0.052	0.052	0.000	0.000	0.000	0.000
389	A	390	LYS	1	0.768	0.864	55.219	0.059	0.059	0.000	0.000	0.000	0.000
390	A	391	PHE	0	0.007	0.008	52.433	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	392	PRO	0	-0.006	0.010	57.377	0.000	0.000	0.000	0.000	0.000	0.000
392	A	393	ASP	-1	-0.945	-0.968	58.517	-0.039	-0.039	0.000	0.000	0.000	0.000
393	A	394	GLY	0	-0.027	-0.024	55.352	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	395	ILE	0	0.017	-0.014	48.812	0.000	0.000	0.000	0.000	0.000	0.000
395	A	396	GLU	-1	-0.841	-0.910	50.865	-0.055	-0.055	0.000	0.000	0.000	0.000
396	A	397	HIS	0	-0.077	-0.033	51.924	0.003	0.003	0.000	0.000	0.000	0.000
397	A	398	PHE	0	0.040	0.005	50.041	0.000	0.000	0.000	0.000	0.000	0.000
398	A	399	SER	0	-0.015	-0.015	47.615	0.001	0.001	0.000	0.000	0.000	0.000
399	A	400	GLN	0	0.027	0.016	48.912	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	401	ALA	0	-0.055	-0.036	51.214	0.001	0.001	0.000	0.000	0.000	0.000
401	A	402	VAL	0	-0.031	-0.015	47.169	0.001	0.001	0.000	0.000	0.000	0.000
402	A	403	HIS	0	-0.021	-0.012	43.734	0.004	0.004	0.000	0.000	0.000	0.000
403	A	404	GLN	0	-0.050	-0.015	48.170	0.001	0.001	0.000	0.000	0.000	0.000
404	A	405	GLN	0	-0.044	-0.028	50.846	0.003	0.003	0.000	0.000	0.000	0.000
405	A	406	GLY	0	-0.038	-0.013	47.357	0.001	0.001	0.000	0.000	0.000	0.000
406	A	407	MET	0	-0.098	-0.028	44.675	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	408	LYS	1	0.992	1.003	36.415	0.085	0.085	0.000	0.000	0.000	0.000
408	A	409	PHE	0	0.021	-0.004	42.783	0.001	0.001	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.021	0.015	41.527	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	411	LEU	0	-0.019	-0.006	42.132	0.003	0.003	0.000	0.000	0.000	0.000
411	A	412	TRP	0	0.015	0.030	41.922	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	413	PHE	0	0.021	0.005	41.087	0.005	0.005	0.000	0.000	0.000	0.000
413	A	414	GLU	-1	-0.718	-0.839	41.525	-0.104	-0.104	0.000	0.000	0.000	0.000
414	A	415	PRO	0	0.030	0.005	39.255	0.003	0.003	0.000	0.000	0.000	0.000
415	A	416	GLU	-1	-0.739	-0.816	37.353	-0.139	-0.139	0.000	0.000	0.000	0.000
416	A	417	MET	0	-0.062	0.021	41.434	0.002	0.002	0.000	0.000	0.000	0.000
417	A	418	VAL	0	0.013	0.003	44.886	0.002	0.002	0.000	0.000	0.000	0.000
418	A	419	SER	0	0.023	0.019	48.435	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	420	VAL	0	-0.048	-0.013	51.740	0.001	0.001	0.000	0.000	0.000	0.000
420	A	421	ASP	-1	-0.872	-0.928	54.698	-0.055	-0.055	0.000	0.000	0.000	0.000
421	A	422	SER	0	0.022	-0.014	53.143	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	423	ASP	-1	-0.912	-0.957	53.333	-0.062	-0.062	0.000	0.000	0.000	0.000
423	A	424	LEU	0	0.049	0.017	47.758	0.000	0.000	0.000	0.000	0.000	0.000
424	A	425	TYR	0	-0.039	-0.011	52.435	0.000	0.000	0.000	0.000	0.000	0.000
425	A	426	GLN	0	-0.058	-0.036	54.011	0.003	0.003	0.000	0.000	0.000	0.000
426	A	427	GLN	0	-0.053	-0.020	53.765	0.001	0.001	0.000	0.000	0.000	0.000
427	A	428	HIS	1	0.860	0.931	50.466	0.070	0.070	0.000	0.000	0.000	0.000
428	A	429	PRO	0	0.079	0.048	51.125	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	430	ASP	-1	-0.888	-0.939	50.133	-0.076	-0.076	0.000	0.000	0.000	0.000
430	A	431	TRP	0	-0.056	-0.041	46.902	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	432	LEU	0	0.018	0.017	46.551	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	433	ILE	0	-0.061	-0.008	41.814	0.000	0.000	0.000	0.000	0.000	0.000
433	A	434	HIS	0	-0.007	-0.013	46.353	0.001	0.001	0.000	0.000	0.000	0.000
434	A	435	ALA	0	0.012	0.017	48.546	0.000	0.000	0.000	0.000	0.000	0.000
435	A	436	PRO	0	0.001	-0.002	49.900	0.004	0.004	0.000	0.000	0.000	0.000
436	A	437	LYS	1	0.906	0.940	53.049	0.069	0.069	0.000	0.000	0.000	0.000
437	A	438	SER	0	-0.051	0.000	52.016	0.001	0.001	0.000	0.000	0.000	0.000
438	A	439	THR	0	0.022	-0.002	54.175	0.001	0.001	0.000	0.000	0.000	0.000
439	A	440	PRO	0	0.010	0.018	52.096	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	441	THR	0	-0.004	-0.009	49.927	0.004	0.004	0.000	0.000	0.000	0.000
441	A	442	PRO	0	-0.014	0.003	49.859	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	443	GLY	0	-0.010	-0.014	47.793	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	444	ARG	1	0.895	0.938	46.511	0.084	0.084	0.000	0.000	0.000	0.000
444	A	445	HIS	0	-0.045	-0.015	49.869	0.001	0.001	0.000	0.000	0.000	0.000
445	A	446	GLN	0	-0.015	-0.013	45.305	0.005	0.005	0.000	0.000	0.000	0.000
446	A	447	PHE	0	0.021	-0.005	47.873	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	448	VAL	0	0.040	0.008	41.626	0.000	0.000	0.000	0.000	0.000	0.000
448	A	449	LEU	0	0.003	-0.011	43.157	0.003	0.003	0.000	0.000	0.000	0.000
449	A	450	ASP	-1	-0.778	-0.884	41.752	-0.115	-0.115	0.000	0.000	0.000	0.000
450	A	451	MET	0	-0.011	-0.004	37.540	0.004	0.004	0.000	0.000	0.000	0.000
451	A	452	ALA	0	-0.028	-0.005	37.592	-0.005	-0.005	0.000	0.000	0.000	0.000
452	A	453	ARG	1	0.743	0.875	38.662	0.088	0.088	0.000	0.000	0.000	0.000
453	A	454	PRO	0	0.005	0.000	38.384	0.000	0.000	0.000	0.000	0.000	0.000
454	A	455	GLU	-1	-0.780	-0.884	39.977	-0.091	-0.091	0.000	0.000	0.000	0.000
455	A	456	VAL	0	0.015	0.011	42.189	0.003	0.003	0.000	0.000	0.000	0.000
456	A	457	VAL	0	0.015	0.009	36.509	0.000	0.000	0.000	0.000	0.000	0.000
457	A	458	ASP	-1	-0.835	-0.894	39.893	-0.099	-0.099	0.000	0.000	0.000	0.000
458	A	459	TYR	0	-0.035	-0.013	41.644	0.004	0.004	0.000	0.000	0.000	0.000
459	A	460	LEU	0	0.026	-0.001	40.943	0.002	0.002	0.000	0.000	0.000	0.000
460	A	461	PHE	0	0.003	-0.003	36.833	0.001	0.001	0.000	0.000	0.000	0.000
461	A	462	LYS	1	0.895	0.943	40.496	0.071	0.071	0.000	0.000	0.000	0.000
462	A	463	LEU	0	0.015	0.008	43.920	0.003	0.003	0.000	0.000	0.000	0.000
463	A	464	MET	0	0.017	0.013	39.506	0.001	0.001	0.000	0.000	0.000	0.000
464	A	465	SER	0	0.013	-0.001	40.403	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	466	GLN	0	-0.018	0.000	42.041	0.003	0.003	0.000	0.000	0.000	0.000
466	A	467	MET	0	0.025	0.023	44.692	0.004	0.004	0.000	0.000	0.000	0.000
467	A	468	ILE	0	0.001	-0.006	38.514	0.001	0.001	0.000	0.000	0.000	0.000
468	A	469	GLU	-1	-0.920	-0.940	42.616	-0.068	-0.068	0.000	0.000	0.000	0.000
469	A	470	SER	0	-0.132	-0.068	44.595	0.002	0.002	0.000	0.000	0.000	0.000
470	A	471	ALA	0	0.037	0.007	46.100	0.003	0.003	0.000	0.000	0.000	0.000
471	A	472	ASN	0	-0.067	-0.033	43.731	0.001	0.001	0.000	0.000	0.000	0.000
472	A	473	LEU	0	-0.028	0.003	41.347	0.000	0.000	0.000	0.000	0.000	0.000
473	A	474	ASP	-1	-0.784	-0.895	39.192	-0.074	-0.074	0.000	0.000	0.000	0.000
474	A	475	TYR	0	-0.070	-0.077	36.760	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	476	ILE	0	-0.003	0.007	37.466	0.005	0.005	0.000	0.000	0.000	0.000
476	A	477	LYS	1	0.850	0.940	37.281	0.101	0.101	0.000	0.000	0.000	0.000
477	A	478	TRP	0	-0.026	-0.039	35.260	0.004	0.004	0.000	0.000	0.000	0.000
478	A	479	ASP	-1	-0.737	-0.856	37.259	-0.120	-0.120	0.000	0.000	0.000	0.000
479	A	480	MET	0	-0.106	-0.075	37.189	0.000	0.000	0.000	0.000	0.000	0.000
480	A	481	ASN	0	-0.050	-0.031	40.164	-0.005	-0.005	0.000	0.000	0.000	0.000
481	A	482	ARG	1	0.750	0.878	42.310	0.101	0.101	0.000	0.000	0.000	0.000
482	A	483	TYR	0	0.026	-0.034	37.543	-0.006	-0.006	0.000	0.000	0.000	0.000
483	A	484	ALA	0	0.006	0.004	41.151	0.006	0.006	0.000	0.000	0.000	0.000
484	A	485	THR	0	-0.017	-0.041	42.863	-0.003	-0.003	0.000	0.000	0.000	0.000
485	A	486	GLU	-1	-0.852	-0.888	45.616	-0.086	-0.086	0.000	0.000	0.000	0.000
486	A	487	MET	0	0.009	0.005	39.610	0.000	0.000	0.000	0.000	0.000	0.000
487	A	488	PHE	0	0.000	-0.012	44.084	0.001	0.001	0.000	0.000	0.000	0.000
488	A	489	SER	0	-0.005	-0.023	43.024	0.001	0.001	0.000	0.000	0.000	0.000
489	A	490	SER	0	0.003	-0.003	44.955	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	491	ARG	1	0.873	0.932	42.464	0.095	0.095	0.000	0.000	0.000	0.000
491	A	492	LEU	0	-0.034	-0.005	39.669	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	493	THR	0	0.022	-0.002	43.120	0.006	0.006	0.000	0.000	0.000	0.000
493	A	494	SER	0	0.040	0.008	44.097	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	495	ASP	-1	-0.923	-0.977	41.603	-0.099	-0.099	0.000	0.000	0.000	0.000
495	A	496	GLN	0	-0.042	-0.016	38.411	0.001	0.001	0.000	0.000	0.000	0.000
496	A	497	GLN	0	0.018	0.017	39.606	-0.007	-0.007	0.000	0.000	0.000	0.000
497	A	498	LEU	0	0.032	0.028	37.678	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	499	GLU	-1	-0.718	-0.839	35.519	-0.146	-0.146	0.000	0.000	0.000	0.000
499	A	500	LEU	0	-0.047	-0.025	35.870	-0.007	-0.007	0.000	0.000	0.000	0.000
500	A	501	PRO	0	0.055	0.016	35.053	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	502	HIS	0	0.046	0.043	27.849	0.000	0.000	0.000	0.000	0.000	0.000
502	A	503	ARG	1	0.861	0.910	32.310	0.135	0.135	0.000	0.000	0.000	0.000
503	A	504	TYR	0	-0.009	-0.023	34.493	0.004	0.004	0.000	0.000	0.000	0.000
504	A	505	ILE	0	0.033	0.029	29.955	0.001	0.001	0.000	0.000	0.000	0.000
505	A	506	LEU	0	-0.048	-0.026	28.202	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	507	GLY	0	0.011	0.023	31.486	0.001	0.001	0.000	0.000	0.000	0.000
507	A	508	VAL	0	0.001	-0.010	32.781	0.005	0.005	0.000	0.000	0.000	0.000
508	A	509	TYR	0	-0.004	-0.028	27.432	-0.007	-0.007	0.000	0.000	0.000	0.000
509	A	510	GLN	0	0.003	0.000	30.767	0.003	0.003	0.000	0.000	0.000	0.000
510	A	511	LEU	0	-0.020	0.009	32.524	0.005	0.005	0.000	0.000	0.000	0.000
511	A	512	TYR	0	0.062	0.025	30.578	0.002	0.002	0.000	0.000	0.000	0.000
512	A	513	ALA	0	-0.048	-0.013	29.099	0.001	0.001	0.000	0.000	0.000	0.000
513	A	514	ARG	1	0.759	0.840	30.327	0.118	0.118	0.000	0.000	0.000	0.000
514	A	515	LEU	0	0.023	0.011	33.386	0.007	0.007	0.000	0.000	0.000	0.000
515	A	516	THR	0	-0.017	-0.022	29.883	0.002	0.002	0.000	0.000	0.000	0.000
516	A	517	GLN	0	-0.077	-0.037	28.086	0.002	0.002	0.000	0.000	0.000	0.000
517	A	518	ALA	0	-0.027	-0.005	31.380	0.006	0.006	0.000	0.000	0.000	0.000
518	A	519	TYR	0	-0.043	-0.035	34.410	0.006	0.006	0.000	0.000	0.000	0.000
519	A	520	PRO	0	-0.016	0.001	30.249	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	521	ASN	0	-0.024	-0.029	31.449	-0.007	-0.007	0.000	0.000	0.000	0.000
521	A	522	VAL	0	-0.004	0.021	34.030	0.004	0.004	0.000	0.000	0.000	0.000
522	A	523	LEU	0	-0.052	-0.005	31.921	-0.009	-0.009	0.000	0.000	0.000	0.000
523	A	524	PHE	0	0.013	-0.007	32.308	0.005	0.005	0.000	0.000	0.000	0.000
524	A	525	GLU	-1	-0.773	-0.860	32.703	-0.125	-0.125	0.000	0.000	0.000	0.000
525	A	526	SER	0	-0.006	-0.002	31.908	0.009	0.009	0.000	0.000	0.000	0.000
526	A	527	CYS	0	-0.032	-0.036	33.949	0.002	0.002	0.000	0.000	0.000	0.000
527	A	528	ALA	0	-0.041	-0.010	36.171	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	529	SER	0	0.027	0.007	37.989	-0.004	-0.004	0.000	0.000	0.000	0.000
529	A	530	GLY	0	0.061	0.034	38.263	0.000	0.000	0.000	0.000	0.000	0.000
530	A	531	GLY	0	0.019	0.000	34.432	-0.004	-0.004	0.000	0.000	0.000	0.000
531	A	532	GLY	0	0.005	0.004	34.898	-0.004	-0.004	0.000	0.000	0.000	0.000
532	A	533	ARG	1	0.805	0.862	32.334	0.154	0.154	0.000	0.000	0.000	0.000
533	A	534	PHE	0	0.011	0.022	28.001	-0.004	-0.004	0.000	0.000	0.000	0.000
534	A	535	ASP	-1	-0.701	-0.801	26.864	-0.244	-0.244	0.000	0.000	0.000	0.000
535	A	536	LEU	0	0.029	-0.003	20.205	0.005	0.005	0.000	0.000	0.000	0.000
536	A	537	GLY	0	-0.033	-0.001	23.995	-0.007	-0.007	0.000	0.000	0.000	0.000
537	A	538	MET	0	-0.022	-0.015	25.639	0.006	0.006	0.000	0.000	0.000	0.000
538	A	539	MET	0	-0.018	0.003	24.260	0.009	0.009	0.000	0.000	0.000	0.000
539	A	540	TYR	0	-0.022	0.000	20.807	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	541	TYR	0	0.017	0.004	24.142	0.004	0.004	0.000	0.000	0.000	0.000
541	A	542	ALA	0	0.011	0.004	27.631	0.014	0.014	0.000	0.000	0.000	0.000
542	A	543	PRO	0	-0.047	-0.007	26.928	-0.011	-0.011	0.000	0.000	0.000	0.000
543	A	544	GLN	0	0.021	-0.004	27.897	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	545	ALA	0	0.008	-0.004	30.466	0.001	0.001	0.000	0.000	0.000	0.000
545	A	546	TRP	0	0.029	0.013	32.653	0.000	0.000	0.000	0.000	0.000	0.000
546	A	547	THR	0	-0.075	-0.058	33.016	-0.006	-0.006	0.000	0.000	0.000	0.000
547	A	548	SER	0	-0.022	-0.038	34.763	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	549	ASP	-1	-0.768	-0.883	38.091	-0.104	-0.104	0.000	0.000	0.000	0.000
549	A	550	ASP	-1	-0.862	-0.916	41.107	-0.089	-0.089	0.000	0.000	0.000	0.000
550	A	551	THR	0	-0.023	-0.005	40.995	-0.004	-0.004	0.000	0.000	0.000	0.000
551	A	552	ASP	-1	-0.763	-0.871	43.056	-0.076	-0.076	0.000	0.000	0.000	0.000
552	A	553	ALA	0	-0.008	-0.011	42.033	-0.004	-0.004	0.000	0.000	0.000	0.000
553	A	554	ALA	0	-0.043	-0.025	41.220	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	555	GLU	-1	-0.791	-0.878	41.067	-0.096	-0.096	0.000	0.000	0.000	0.000
555	A	556	ARG	1	0.765	0.864	36.844	0.108	0.108	0.000	0.000	0.000	0.000
556	A	557	LEU	0	-0.024	0.002	36.705	-0.008	-0.008	0.000	0.000	0.000	0.000
557	A	558	LEU	0	0.012	0.000	35.751	-0.007	-0.007	0.000	0.000	0.000	0.000
558	A	559	ILE	0	0.003	0.022	34.680	-0.010	-0.010	0.000	0.000	0.000	0.000
559	A	560	GLN	0	0.017	0.003	32.660	-0.009	-0.009	0.000	0.000	0.000	0.000
560	A	561	PHE	0	-0.023	-0.006	31.041	-0.013	-0.013	0.000	0.000	0.000	0.000
561	A	562	GLY	0	0.046	0.022	30.197	-0.011	-0.011	0.000	0.000	0.000	0.000
562	A	563	THR	0	-0.033	-0.028	28.716	-0.017	-0.017	0.000	0.000	0.000	0.000
563	A	564	SER	0	0.002	-0.003	27.021	-0.020	-0.020	0.000	0.000	0.000	0.000
564	A	565	TYR	0	-0.102	-0.079	24.935	-0.013	-0.013	0.000	0.000	0.000	0.000
565	A	566	GLY	0	0.035	0.031	22.796	-0.027	-0.027	0.000	0.000	0.000	0.000
566	A	567	TYR	0	-0.086	-0.073	22.756	-0.033	-0.033	0.000	0.000	0.000	0.000
567	A	568	PRO	0	0.033	0.008	22.432	0.014	0.014	0.000	0.000	0.000	0.000
568	A	569	GLN	0	0.006	-0.009	24.941	-0.012	-0.012	0.000	0.000	0.000	0.000
569	A	570	ALA	0	0.019	0.020	26.037	0.009	0.009	0.000	0.000	0.000	0.000
570	A	571	MET	0	-0.044	-0.013	22.814	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	572	MET	0	-0.026	0.003	28.478	0.006	0.006	0.000	0.000	0.000	0.000
572	A	573	GLY	0	0.035	0.044	31.670	0.008	0.008	0.000	0.000	0.000	0.000
573	A	574	ALA	0	-0.023	-0.027	35.043	-0.003	-0.003	0.000	0.000	0.000	0.000
574	A	575	HIS	0	0.045	0.022	37.486	0.005	0.005	0.000	0.000	0.000	0.000
575	A	576	VAL	0	-0.029	-0.005	41.218	0.001	0.001	0.000	0.000	0.000	0.000
576	A	577	SER	0	0.027	0.001	44.103	0.003	0.003	0.000	0.000	0.000	0.000
577	A	578	ALA	0	0.014	-0.001	46.869	0.003	0.003	0.000	0.000	0.000	0.000
578	A	579	VAL	0	-0.054	-0.005	49.625	-0.002	-0.002	0.000	0.000	0.000	0.000
579	A	580	PRO	0	-0.051	-0.044	52.122	0.003	0.003	0.000	0.000	0.000	0.000
580	A	581	ASN	0	0.028	-0.010	46.470	0.000	0.000	0.000	0.000	0.000	0.000
581	A	582	ASP	-1	-0.776	-0.866	49.951	-0.066	-0.066	0.000	0.000	0.000	0.000
582	A	583	GLN	0	-0.032	0.007	45.760	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	584	MET	0	-0.080	-0.029	46.578	0.001	0.001	0.000	0.000	0.000	0.000
584	A	585	GLY	0	0.018	0.014	49.784	0.002	0.002	0.000	0.000	0.000	0.000
585	A	586	ARG	1	0.708	0.837	45.670	0.083	0.083	0.000	0.000	0.000	0.000
586	A	587	ILE	0	0.013	-0.005	50.766	0.000	0.000	0.000	0.000	0.000	0.000
587	A	588	THR	0	0.038	0.014	46.454	0.000	0.000	0.000	0.000	0.000	0.000
588	A	589	SER	0	0.035	0.015	48.372	0.001	0.001	0.000	0.000	0.000	0.000
589	A	590	LEU	0	0.024	0.003	47.659	-0.003	-0.003	0.000	0.000	0.000	0.000
590	A	591	LYS	1	0.886	0.945	45.648	0.052	0.052	0.000	0.000	0.000	0.000
591	A	592	THR	0	-0.019	-0.023	43.406	-0.002	-0.002	0.000	0.000	0.000	0.000
592	A	593	ARG	1	0.896	0.948	42.772	0.061	0.061	0.000	0.000	0.000	0.000
593	A	594	GLY	0	0.014	0.014	42.202	-0.004	-0.004	0.000	0.000	0.000	0.000
594	A	595	ALA	0	-0.018	-0.018	40.259	-0.004	-0.004	0.000	0.000	0.000	0.000
595	A	596	VAL	0	-0.018	-0.006	37.961	-0.004	-0.004	0.000	0.000	0.000	0.000
596	A	597	ALA	0	0.003	0.003	37.058	-0.007	-0.007	0.000	0.000	0.000	0.000
597	A	598	PHE	0	-0.030	-0.020	36.712	0.000	0.000	0.000	0.000	0.000	0.000
598	A	599	PHE	0	-0.017	-0.009	31.693	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	600	GLY	0	0.032	0.003	31.875	-0.009	-0.009	0.000	0.000	0.000	0.000
600	A	601	ASP	-1	-0.864	-0.931	31.948	-0.131	-0.131	0.000	0.000	0.000	0.000
601	A	602	LEU	0	-0.053	-0.020	34.422	0.003	0.003	0.000	0.000	0.000	0.000
602	A	603	GLY	0	0.050	0.017	38.005	0.000	0.000	0.000	0.000	0.000	0.000
603	A	604	TYR	0	-0.096	-0.063	40.992	0.001	0.001	0.000	0.000	0.000	0.000
604	A	605	GLU	-1	-0.836	-0.930	43.813	-0.090	-0.090	0.000	0.000	0.000	0.000
605	A	606	LEU	0	0.026	0.014	46.458	0.001	0.001	0.000	0.000	0.000	0.000
606	A	607	ASP	-1	-0.721	-0.831	50.028	-0.049	-0.049	0.000	0.000	0.000	0.000
607	A	608	ILE	0	0.021	0.008	50.057	0.002	0.002	0.000	0.000	0.000	0.000
608	A	609	THR	0	-0.131	-0.105	53.248	0.003	0.003	0.000	0.000	0.000	0.000
609	A	610	LYS	1	0.895	0.954	56.345	0.050	0.050	0.000	0.000	0.000	0.000
610	A	611	MET	0	-0.034	0.017	50.808	0.001	0.001	0.000	0.000	0.000	0.000
611	A	612	ALA	0	0.017	0.012	56.774	0.002	0.002	0.000	0.000	0.000	0.000
612	A	613	PRO	0	0.005	-0.025	57.234	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	614	THR	0	-0.011	-0.013	56.841	0.000	0.000	0.000	0.000	0.000	0.000
614	A	615	GLU	-1	-0.853	-0.919	53.707	-0.047	-0.047	0.000	0.000	0.000	0.000
615	A	616	LEU	0	0.018	0.012	52.394	-0.002	-0.002	0.000	0.000	0.000	0.000
616	A	617	ASP	-1	-0.847	-0.937	52.000	-0.039	-0.039	0.000	0.000	0.000	0.000
617	A	618	GLN	0	-0.019	-0.011	48.937	-0.002	-0.002	0.000	0.000	0.000	0.000
618	A	619	VAL	0	0.046	0.023	47.050	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	620	LYS	1	0.890	0.952	46.884	0.037	0.037	0.000	0.000	0.000	0.000
620	A	621	LYS	1	0.886	0.947	47.125	0.037	0.037	0.000	0.000	0.000	0.000
621	A	622	GLN	0	-0.003	0.013	43.813	-0.002	-0.002	0.000	0.000	0.000	0.000
622	A	623	VAL	0	0.049	0.032	42.517	-0.003	-0.003	0.000	0.000	0.000	0.000
623	A	624	ALA	0	-0.027	-0.007	42.049	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	625	PHE	0	-0.016	-0.009	39.372	0.000	0.000	0.000	0.000	0.000	0.000
625	A	626	TYR	0	0.015	-0.017	34.750	0.000	0.000	0.000	0.000	0.000	0.000
626	A	627	LYS	1	0.816	0.892	37.332	0.057	0.057	0.000	0.000	0.000	0.000
627	A	628	CYS	0	-0.091	-0.032	37.575	0.002	0.002	0.000	0.000	0.000	0.000
628	A	629	TYR	0	-0.032	-0.017	35.248	0.003	0.003	0.000	0.000	0.000	0.000
629	A	630	ARG	1	0.799	0.913	33.987	0.076	0.076	0.000	0.000	0.000	0.000
630	A	631	GLN	0	-0.002	-0.020	28.089	-0.015	-0.015	0.000	0.000	0.000	0.000
631	A	632	LEU	0	-0.081	-0.026	29.104	-0.008	-0.008	0.000	0.000	0.000	0.000
632	A	633	PHE	0	-0.016	-0.013	29.715	-0.007	-0.007	0.000	0.000	0.000	0.000
633	A	634	GLN	0	0.062	0.063	29.801	-0.004	-0.004	0.000	0.000	0.000	0.000
634	A	635	PHE	0	-0.006	-0.010	25.113	-0.014	-0.014	0.000	0.000	0.000	0.000
635	A	636	GLY	0	-0.015	0.023	24.739	-0.006	-0.006	0.000	0.000	0.000	0.000
636	A	637	LYS	1	0.890	0.946	18.626	0.184	0.184	0.000	0.000	0.000	0.000
637	A	638	PHE	0	0.045	0.015	24.057	0.015	0.015	0.000	0.000	0.000	0.000
638	A	639	TYR	0	-0.049	-0.017	22.945	-0.016	-0.016	0.000	0.000	0.000	0.000
639	A	640	ARG	1	0.835	0.908	23.673	0.231	0.231	0.000	0.000	0.000	0.000
640	A	641	ILE	0	-0.063	-0.050	28.709	-0.001	-0.001	0.000	0.000	0.000	0.000
641	A	642	ASP	-1	-0.849	-0.864	31.454	-0.092	-0.092	0.000	0.000	0.000	0.000
642	A	643	SER	0	0.037	-0.003	32.339	-0.002	-0.002	0.000	0.000	0.000	0.000
643	A	644	PRO	0	0.026	0.020	34.232	0.006	0.006	0.000	0.000	0.000	0.000
644	A	645	PHE	0	-0.005	-0.018	33.116	0.001	0.001	0.000	0.000	0.000	0.000
645	A	646	VAL	0	-0.048	-0.023	32.996	-0.004	-0.004	0.000	0.000	0.000	0.000
646	A	647	GLU	-1	-0.959	-0.983	36.241	-0.081	-0.081	0.000	0.000	0.000	0.000
647	A	648	ASP	-1	-0.913	-0.959	39.813	-0.079	-0.079	0.000	0.000	0.000	0.000
648	A	649	GLY	0	0.029	0.039	39.259	0.000	0.000	0.000	0.000	0.000	0.000
649	A	650	ASN	0	-0.046	-0.028	40.207	0.000	0.000	0.000	0.000	0.000	0.000
650	A	651	VAL	0	-0.036	-0.031	38.925	0.003	0.003	0.000	0.000	0.000	0.000
651	A	652	THR	0	-0.019	0.010	35.252	-0.007	-0.007	0.000	0.000	0.000	0.000
652	A	653	SER	0	-0.035	-0.063	35.120	0.004	0.004	0.000	0.000	0.000	0.000
653	A	654	TRP	0	0.049	0.033	30.862	-0.006	-0.006	0.000	0.000	0.000	0.000
654	A	655	GLN	0	-0.001	-0.003	30.147	0.011	0.011	0.000	0.000	0.000	0.000
655	A	656	VAL	0	-0.009	0.021	28.291	-0.012	-0.012	0.000	0.000	0.000	0.000
656	A	657	VAL	0	-0.035	-0.025	26.133	0.013	0.013	0.000	0.000	0.000	0.000
657	A	658	SER	0	0.037	0.013	26.066	-0.012	-0.012	0.000	0.000	0.000	0.000
658	A	659	ASP	-1	-0.831	-0.916	22.137	-0.107	-0.107	0.000	0.000	0.000	0.000
659	A	660	ASP	-1	-0.870	-0.927	23.385	-0.028	-0.028	0.000	0.000	0.000	0.000
660	A	661	GLN	0	-0.033	-0.042	23.829	0.022	0.022	0.000	0.000	0.000	0.000
661	A	662	LYS	1	0.838	0.926	27.303	0.015	0.015	0.000	0.000	0.000	0.000
662	A	663	GLN	0	0.024	0.009	30.211	0.007	0.007	0.000	0.000	0.000	0.000
663	A	664	ALA	0	0.008	-0.010	30.417	-0.007	-0.007	0.000	0.000	0.000	0.000
664	A	665	ILE	0	0.011	0.032	32.214	0.007	0.007	0.000	0.000	0.000	0.000
665	A	666	ALA	0	0.000	0.006	33.201	-0.009	-0.009	0.000	0.000	0.000	0.000
666	A	667	ALA	0	-0.020	-0.006	34.839	0.006	0.006	0.000	0.000	0.000	0.000
667	A	668	ARG	1	0.909	0.948	36.447	0.060	0.060	0.000	0.000	0.000	0.000
668	A	669	TYR	0	-0.028	-0.027	36.811	0.007	0.007	0.000	0.000	0.000	0.000
669	A	670	GLN	0	-0.032	-0.019	41.096	-0.002	-0.002	0.000	0.000	0.000	0.000
670	A	671	LEU	0	0.020	0.019	42.031	0.003	0.003	0.000	0.000	0.000	0.000
671	A	672	LEU	0	0.046	0.023	45.480	0.003	0.003	0.000	0.000	0.000	0.000
672	A	673	ASN	0	-0.020	-0.009	48.125	-0.001	-0.001	0.000	0.000	0.000	0.000
673	A	674	HIS	0	0.009	0.008	48.080	0.003	0.003	0.000	0.000	0.000	0.000
674	A	675	PRO	0	-0.016	-0.017	52.058	0.001	0.001	0.000	0.000	0.000	0.000
675	A	676	ASN	0	-0.081	-0.047	53.999	0.000	0.000	0.000	0.000	0.000	0.000
676	A	677	ALA	0	0.043	0.029	49.722	0.000	0.000	0.000	0.000	0.000	0.000
677	A	678	PRO	0	0.012	0.006	47.149	0.002	0.002	0.000	0.000	0.000	0.000
678	A	679	TYR	0	-0.010	-0.009	47.339	0.000	0.000	0.000	0.000	0.000	0.000
679	A	680	THR	0	0.010	0.012	42.664	-0.003	-0.003	0.000	0.000	0.000	0.000
680	A	681	ARG	1	0.833	0.917	40.406	0.044	0.044	0.000	0.000	0.000	0.000
681	A	682	PHE	0	0.020	0.019	34.305	-0.003	-0.003	0.000	0.000	0.000	0.000
682	A	683	TYR	0	0.011	0.008	33.927	0.004	0.004	0.000	0.000	0.000	0.000
683	A	684	PHE	0	0.036	0.014	32.586	-0.007	-0.007	0.000	0.000	0.000	0.000
684	A	685	LYS	1	0.912	0.961	27.582	0.096	0.096	0.000	0.000	0.000	0.000
685	A	686	GLY	0	0.028	0.001	25.511	0.002	0.002	0.000	0.000	0.000	0.000
686	A	687	LEU	0	0.008	0.021	26.266	0.003	0.003	0.000	0.000	0.000	0.000
687	A	688	ARG	1	0.847	0.919	23.726	0.023	0.023	0.000	0.000	0.000	0.000
688	A	689	PRO	0	0.034	0.005	27.308	0.002	0.002	0.000	0.000	0.000	0.000
689	A	690	ASN	0	0.006	-0.011	29.954	-0.003	-0.003	0.000	0.000	0.000	0.000
690	A	691	GLN	0	-0.043	-0.004	30.902	0.009	0.009	0.000	0.000	0.000	0.000
691	A	692	ARG	1	0.887	0.932	32.805	-0.006	-0.006	0.000	0.000	0.000	0.000
692	A	693	TYR	0	-0.019	-0.038	30.031	0.000	0.000	0.000	0.000	0.000	0.000
693	A	694	GLN	0	0.001	0.003	36.986	0.002	0.002	0.000	0.000	0.000	0.000
694	A	695	ILE	0	-0.002	-0.015	38.050	-0.004	-0.004	0.000	0.000	0.000	0.000
695	A	696	ASN	0	-0.021	0.000	40.469	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	697	ASP	-1	-0.920	-0.959	42.732	-0.031	-0.031	0.000	0.000	0.000	0.000
697	A	698	ASP	-1	-0.765	-0.827	44.045	-0.025	-0.025	0.000	0.000	0.000	0.000
698	A	699	PRO	0	-0.036	-0.026	44.891	0.001	0.001	0.000	0.000	0.000	0.000
699	A	700	SER	0	-0.051	-0.030	44.415	0.003	0.003	0.000	0.000	0.000	0.000
700	A	701	THR	0	-0.060	-0.028	40.746	0.000	0.000	0.000	0.000	0.000	0.000
701	A	702	TYR	0	-0.042	-0.048	38.469	0.001	0.001	0.000	0.000	0.000	0.000
702	A	703	TYR	0	-0.032	-0.041	34.925	0.000	0.000	0.000	0.000	0.000	0.000
703	A	704	GLY	0	0.039	0.015	32.211	-0.004	-0.004	0.000	0.000	0.000	0.000
704	A	705	ASP	-1	-0.911	-0.978	32.355	-0.025	-0.025	0.000	0.000	0.000	0.000
705	A	706	GLU	-1	-0.832	-0.899	33.190	-0.021	-0.021	0.000	0.000	0.000	0.000
706	A	707	LEU	0	-0.030	-0.010	34.447	-0.004	-0.004	0.000	0.000	0.000	0.000
707	A	708	MET	0	-0.079	-0.018	28.495	-0.009	-0.009	0.000	0.000	0.000	0.000
708	A	709	ASN	0	-0.038	-0.012	32.128	-0.010	-0.010	0.000	0.000	0.000	0.000
709	A	710	ALA	0	-0.033	-0.010	34.541	-0.001	-0.001	0.000	0.000	0.000	0.000
710	A	711	GLY	0	0.020	0.011	37.115	-0.002	-0.002	0.000	0.000	0.000	0.000
711	A	712	TYR	0	-0.062	-0.052	38.057	0.003	0.003	0.000	0.000	0.000	0.000
712	A	713	PHE	0	-0.032	-0.014	40.481	-0.003	-0.003	0.000	0.000	0.000	0.000
713	A	714	VAL	0	-0.007	0.000	41.765	0.001	0.001	0.000	0.000	0.000	0.000
714	A	715	PRO	0	0.007	-0.005	44.834	0.000	0.000	0.000	0.000	0.000	0.000
715	A	716	THR	0	0.000	-0.008	47.952	-0.002	-0.002	0.000	0.000	0.000	0.000
716	A	717	ILE	0	0.009	0.021	46.415	0.002	0.002	0.000	0.000	0.000	0.000
717	A	718	LEU	0	-0.012	-0.006	50.701	0.001	0.001	0.000	0.000	0.000	0.000
718	A	719	ALA	0	0.017	0.001	54.492	-0.001	-0.001	0.000	0.000	0.000	0.000
719	A	720	ASP	-1	-0.757	-0.889	56.453	-0.038	-0.038	0.000	0.000	0.000	0.000
720	A	721	GLY	0	-0.082	-0.034	58.883	0.001	0.001	0.000	0.000	0.000	0.000
721	A	722	GLN	0	-0.080	-0.033	58.392	0.000	0.000	0.000	0.000	0.000	0.000
722	A	723	GLU	-1	-0.868	-0.923	52.826	-0.048	-0.048	0.000	0.000	0.000	0.000
723	A	724	SER	0	-0.001	-0.006	53.549	0.001	0.001	0.000	0.000	0.000	0.000
724	A	725	LYS	1	0.752	0.863	51.793	0.043	0.043	0.000	0.000	0.000	0.000
725	A	726	ASP	-1	-0.843	-0.917	49.621	-0.057	-0.057	0.000	0.000	0.000	0.000
726	A	727	PHE	0	-0.012	-0.017	45.733	0.000	0.000	0.000	0.000	0.000	0.000
727	A	728	TYR	0	0.000	0.029	46.181	0.001	0.001	0.000	0.000	0.000	0.000
728	A	729	THR	0	0.030	-0.003	41.292	-0.004	-0.004	0.000	0.000	0.000	0.000
729	A	730	GLN	0	-0.034	-0.007	42.096	0.002	0.002	0.000	0.000	0.000	0.000
730	A	731	LEU	0	0.051	0.022	38.872	-0.004	-0.004	0.000	0.000	0.000	0.000
731	A	732	PHE	0	-0.023	-0.016	37.522	0.005	0.005	0.000	0.000	0.000	0.000
732	A	733	VAL	0	0.038	0.017	36.975	-0.005	-0.005	0.000	0.000	0.000	0.000
733	A	734	VAL	0	-0.033	-0.012	34.209	0.005	0.005	0.000	0.000	0.000	0.000
734	A	735	THR	0	0.038	0.007	34.928	-0.004	-0.004	0.000	0.000	0.000	0.000
735	A	736	ALA	0	-0.029	-0.011	33.046	0.003	0.003	0.000	0.000	0.000	0.000
736	A	737	ILE	0	-0.003	0.008	35.180	0.001	0.001	0.000	0.000	0.000	0.000
737	A	738	LEU	0	-0.067	-0.033	33.086	0.003	0.003	0.000	0.000	0.000	0.000
738	A	739	GLU	-1	-0.844	-0.919	36.628	0.006	0.006	0.000	0.000	0.000	0.000
739	A	740	HIS	0	-0.052	-0.015	36.280	0.001	0.001	0.000	0.000	0.000	0.000
740	A	741	HIS	0	0.005	-0.012	38.129	-0.004	-0.004	0.000	0.000	0.000	0.000
741	A	742	HIS	0	-0.035	-0.013	38.333	0.005	0.005	0.000	0.000	0.000	0.000
742	A	743	HIS	0	0.067	0.074	35.075	-0.004	-0.004	0.000	0.000	0.000	0.000

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