FMO DATABASE

FMODB ID: LJ559

Calculation Name: 3D3A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D3A

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AB22

Base Structure: X-ray

Registration Date: 2023-06-21

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	609
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14616498.79328
FMO2-HF: Nuclear repulsion	14369797.863092
FMO2-HF: Total energy	-246700.930189
FMO2-MP2: Total energy	-247414.649814

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:22:SER)

Summations of interaction energy for fragment #1(A:22: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.
-10.151	-7.071	0.031	-1.818	-1.293	-0.001

Interaction energy analysis for fragmet #1(A:22:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	24	SER	0	-0.025	-0.020	3.061	-5.708	-2.628	0.031	-1.818	-1.293	-0.001
4	A	25	GLU	-1	-0.963	-0.974	4.953	-1.685	-1.685	0.000	0.000	0.000	0.000
5	A	26	GLY	0	0.006	0.019	7.062	0.435	0.435	0.000	0.000	0.000	0.000
6	A	27	THR	0	-0.036	-0.051	10.700	0.018	0.018	0.000	0.000	0.000	0.000
7	A	28	PHE	0	0.042	0.000	13.516	0.050	0.050	0.000	0.000	0.000	0.000
8	A	29	GLU	-1	-0.913	-0.939	16.872	-0.594	-0.594	0.000	0.000	0.000	0.000
9	A	30	VAL	0	-0.025	-0.018	19.385	0.016	0.016	0.000	0.000	0.000	0.000
10	A	31	GLY	0	0.039	0.023	23.000	0.009	0.009	0.000	0.000	0.000	0.000
11	A	32	LYS	1	0.826	0.901	24.686	0.210	0.210	0.000	0.000	0.000	0.000
12	A	33	ASN	0	-0.074	-0.072	28.349	0.000	0.000	0.000	0.000	0.000	0.000
13	A	34	THR	0	0.012	-0.003	25.696	0.006	0.006	0.000	0.000	0.000	0.000
14	A	35	PHE	0	-0.025	0.001	22.671	0.005	0.005	0.000	0.000	0.000	0.000
15	A	36	LEU	0	-0.005	-0.001	20.398	0.016	0.016	0.000	0.000	0.000	0.000
16	A	37	LEU	0	0.001	0.006	16.696	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	38	ASN	0	-0.004	-0.019	13.748	-0.115	-0.115	0.000	0.000	0.000	0.000
18	A	39	GLY	0	0.013	0.008	16.245	0.015	0.015	0.000	0.000	0.000	0.000
19	A	40	GLU	-1	-0.900	-0.937	19.131	-0.420	-0.420	0.000	0.000	0.000	0.000
20	A	41	PRO	0	-0.043	-0.005	21.887	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	42	PHE	0	-0.014	-0.017	22.325	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	43	VAL	0	-0.002	0.002	24.357	0.017	0.017	0.000	0.000	0.000	0.000
23	A	44	VAL	0	-0.004	-0.007	23.176	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	45	LYS	1	0.920	0.976	25.819	0.319	0.319	0.000	0.000	0.000	0.000
25	A	46	ALA	0	0.032	-0.017	25.489	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	47	ALA	0	0.033	0.013	26.619	0.024	0.024	0.000	0.000	0.000	0.000
27	A	48	GLU	-1	-0.782	-0.840	26.962	-0.217	-0.217	0.000	0.000	0.000	0.000
28	A	49	ILE	0	-0.010	-0.015	26.257	0.011	0.011	0.000	0.000	0.000	0.000
29	A	50	HIS	0	0.070	0.041	27.264	0.007	0.007	0.000	0.000	0.000	0.000
30	A	51	TYR	0	0.024	-0.014	24.319	0.009	0.009	0.000	0.000	0.000	0.000
31	A	52	PRO	0	0.003	0.006	27.052	0.009	0.009	0.000	0.000	0.000	0.000
32	A	53	ARG	1	0.772	0.864	29.714	0.108	0.108	0.000	0.000	0.000	0.000
33	A	54	ILE	0	0.011	0.013	28.643	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	55	PRO	0	-0.005	0.006	29.878	0.001	0.001	0.000	0.000	0.000	0.000
35	A	56	LYS	1	0.959	0.960	26.223	0.058	0.058	0.000	0.000	0.000	0.000
36	A	57	GLU	-1	-0.843	-0.906	26.865	-0.087	-0.087	0.000	0.000	0.000	0.000
37	A	58	TYR	0	-0.067	-0.081	29.140	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	59	TRP	0	-0.019	0.016	22.595	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	60	GLU	-1	-0.790	-0.886	23.645	-0.261	-0.261	0.000	0.000	0.000	0.000
40	A	61	HIS	0	-0.002	-0.008	25.778	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	62	ARG	1	0.864	0.930	28.755	0.129	0.129	0.000	0.000	0.000	0.000
42	A	63	ILE	0	0.025	0.025	22.325	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	64	LYS	1	0.819	0.888	24.537	0.267	0.267	0.000	0.000	0.000	0.000
44	A	65	MET	0	-0.024	0.002	27.841	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	66	CYS	0	-0.016	0.001	27.228	0.010	0.010	0.000	0.000	0.000	0.000
46	A	67	LYS	1	0.926	0.953	22.959	0.419	0.419	0.000	0.000	0.000	0.000
47	A	68	ALA	0	-0.019	0.001	27.650	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	69	LEU	0	-0.057	-0.018	30.973	0.012	0.012	0.000	0.000	0.000	0.000
49	A	70	GLY	0	0.072	0.021	30.310	0.011	0.011	0.000	0.000	0.000	0.000
50	A	71	MET	0	-0.100	-0.022	27.547	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	72	ASN	0	0.010	-0.002	23.767	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	73	THR	0	-0.008	-0.016	21.421	-0.061	-0.061	0.000	0.000	0.000	0.000
53	A	74	ILE	0	-0.026	0.006	22.182	0.041	0.041	0.000	0.000	0.000	0.000
54	A	75	CYS	0	-0.053	-0.015	22.333	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	76	LEU	0	-0.004	-0.011	20.547	0.023	0.023	0.000	0.000	0.000	0.000
56	A	77	TYR	0	-0.012	-0.034	23.388	0.001	0.001	0.000	0.000	0.000	0.000
57	A	78	VAL	0	-0.018	-0.006	21.515	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	79	PHE	0	-0.012	-0.017	24.826	0.012	0.012	0.000	0.000	0.000	0.000
59	A	80	TRP	0	0.033	-0.007	27.170	0.004	0.004	0.000	0.000	0.000	0.000
60	A	81	ASN	0	-0.045	-0.030	28.167	0.005	0.005	0.000	0.000	0.000	0.000
61	A	82	PHE	0	0.008	0.003	27.402	0.008	0.008	0.000	0.000	0.000	0.000
62	A	83	HIS	0	0.014	0.020	23.705	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.725	-0.829	27.211	0.054	0.054	0.000	0.000	0.000	0.000
64	A	85	PRO	0	-0.005	-0.004	29.362	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	86	GLU	-1	-0.847	-0.913	32.264	0.032	0.032	0.000	0.000	0.000	0.000
66	A	87	GLU	-1	-0.824	-0.877	31.844	0.058	0.058	0.000	0.000	0.000	0.000
67	A	88	GLY	0	-0.035	-0.027	29.197	0.007	0.007	0.000	0.000	0.000	0.000
68	A	89	ARG	1	0.783	0.869	28.640	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	90	TYR	0	0.005	-0.003	24.268	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	91	ASP	-1	-0.854	-0.920	25.577	0.020	0.020	0.000	0.000	0.000	0.000
71	A	92	PHE	0	0.044	0.001	20.855	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	93	ALA	0	0.041	0.039	21.865	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	94	GLY	0	0.004	-0.012	24.144	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	95	GLN	0	-0.012	-0.023	24.889	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	96	LYS	1	0.800	0.905	25.361	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	97	ASP	-1	-0.843	-0.907	19.350	-0.090	-0.090	0.000	0.000	0.000	0.000
77	A	98	ILE	0	0.045	0.005	19.055	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	99	ALA	0	0.090	0.046	15.366	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	100	ALA	0	-0.060	-0.033	16.799	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	101	PHE	0	-0.001	0.006	18.772	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	102	CYS	0	-0.002	-0.002	16.130	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	103	ARG	1	0.946	0.990	13.475	0.178	0.178	0.000	0.000	0.000	0.000
83	A	104	LEU	0	0.024	0.017	16.170	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	105	ALA	0	-0.019	-0.007	18.855	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	106	GLN	0	-0.019	-0.016	11.029	0.081	0.081	0.000	0.000	0.000	0.000
86	A	107	GLU	-1	-0.957	-0.984	16.212	-0.440	-0.440	0.000	0.000	0.000	0.000
87	A	108	ASN	0	-0.059	-0.028	17.890	0.056	0.056	0.000	0.000	0.000	0.000
88	A	109	GLY	0	-0.020	-0.005	18.549	0.037	0.037	0.000	0.000	0.000	0.000
89	A	110	MET	0	-0.054	-0.003	19.592	0.021	0.021	0.000	0.000	0.000	0.000
90	A	111	TYR	0	0.026	0.018	15.395	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	112	VAL	0	-0.014	-0.014	17.541	0.073	0.073	0.000	0.000	0.000	0.000
92	A	113	ILE	0	0.014	0.023	18.309	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	114	VAL	0	0.013	0.002	17.835	0.030	0.030	0.000	0.000	0.000	0.000
94	A	115	ARG	1	0.804	0.852	20.838	0.199	0.199	0.000	0.000	0.000	0.000
95	A	116	PRO	0	0.011	-0.014	21.100	0.014	0.014	0.000	0.000	0.000	0.000
96	A	117	GLY	0	0.028	0.043	23.220	0.022	0.022	0.000	0.000	0.000	0.000
97	A	118	PRO	0	-0.012	-0.029	26.481	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	119	TYR	0	-0.052	-0.057	28.257	0.004	0.004	0.000	0.000	0.000	0.000
99	A	120	VAL	0	0.013	-0.013	28.083	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	121	CYS	0	-0.082	0.001	30.944	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	122	ALA	0	0.123	0.047	32.371	0.006	0.006	0.000	0.000	0.000	0.000
102	A	123	GLU	-1	-0.799	-0.868	34.469	-0.094	-0.094	0.000	0.000	0.000	0.000
103	A	124	TRP	0	-0.037	-0.022	32.180	0.000	0.000	0.000	0.000	0.000	0.000
104	A	125	GLU	-1	-0.753	-0.853	36.001	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	126	MET	0	-0.045	-0.009	35.696	0.000	0.000	0.000	0.000	0.000	0.000
106	A	127	GLY	0	-0.008	-0.003	35.066	0.001	0.001	0.000	0.000	0.000	0.000
107	A	128	GLY	0	-0.034	-0.007	31.510	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	129	LEU	0	0.039	0.021	31.598	0.006	0.006	0.000	0.000	0.000	0.000
109	A	130	PRO	0	0.023	0.017	31.628	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	131	TRP	0	0.038	0.012	34.342	0.002	0.002	0.000	0.000	0.000	0.000
111	A	132	TRP	0	-0.062	-0.030	31.188	0.002	0.002	0.000	0.000	0.000	0.000
112	A	133	LEU	0	0.037	0.025	33.351	0.005	0.005	0.000	0.000	0.000	0.000
113	A	134	LEU	0	-0.015	-0.017	37.330	0.002	0.002	0.000	0.000	0.000	0.000
114	A	135	LYS	1	0.816	0.925	38.344	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	136	LYS	1	0.762	0.904	39.627	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	137	LYS	1	0.975	0.962	42.177	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	138	ASP	-1	-0.858	-0.929	44.004	0.016	0.016	0.000	0.000	0.000	0.000
118	A	139	ILE	0	-0.092	-0.026	36.960	0.000	0.000	0.000	0.000	0.000	0.000
119	A	140	LYS	1	0.849	0.921	39.703	0.001	0.001	0.000	0.000	0.000	0.000
120	A	141	LEU	0	-0.026	-0.029	36.218	0.002	0.002	0.000	0.000	0.000	0.000
121	A	142	ARG	1	0.781	0.875	33.441	0.059	0.059	0.000	0.000	0.000	0.000
122	A	143	GLU	-1	-0.758	-0.882	35.161	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	144	GLN	0	-0.002	-0.025	32.561	0.001	0.001	0.000	0.000	0.000	0.000
124	A	145	ASP	-1	-0.779	-0.875	35.158	0.024	0.024	0.000	0.000	0.000	0.000
125	A	146	PRO	0	0.024	-0.006	34.717	0.001	0.001	0.000	0.000	0.000	0.000
126	A	147	TYR	0	-0.067	-0.051	33.739	0.002	0.002	0.000	0.000	0.000	0.000
127	A	148	TYR	0	0.035	0.001	32.020	0.002	0.002	0.000	0.000	0.000	0.000
128	A	149	MET	0	-0.018	0.006	29.856	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	150	GLU	-1	-0.836	-0.894	28.485	0.093	0.093	0.000	0.000	0.000	0.000
130	A	151	ARG	1	0.817	0.886	28.395	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	152	VAL	0	0.004	0.013	26.695	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	153	LYS	1	0.897	0.928	23.952	-0.099	-0.099	0.000	0.000	0.000	0.000
133	A	154	LEU	0	-0.054	-0.023	23.374	0.009	0.009	0.000	0.000	0.000	0.000
134	A	155	PHE	0	0.003	0.005	23.292	0.005	0.005	0.000	0.000	0.000	0.000
135	A	156	LEU	0	0.028	0.003	21.444	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	157	ASN	0	0.030	0.004	19.073	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	158	GLU	-1	-0.858	-0.897	18.164	0.168	0.168	0.000	0.000	0.000	0.000
138	A	159	VAL	0	-0.008	-0.005	18.427	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	160	GLY	0	0.027	0.015	15.714	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	161	LYS	1	0.756	0.852	13.954	-0.210	-0.210	0.000	0.000	0.000	0.000
141	A	162	GLN	0	-0.073	-0.026	13.811	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	163	LEU	0	0.007	-0.010	13.794	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	164	ALA	0	0.038	0.040	11.534	-0.121	-0.121	0.000	0.000	0.000	0.000
144	A	165	ASP	-1	-0.859	-0.929	6.386	-0.186	-0.186	0.000	0.000	0.000	0.000
145	A	166	LEU	0	-0.002	-0.003	8.083	-0.273	-0.273	0.000	0.000	0.000	0.000
146	A	167	GLN	0	-0.020	-0.008	9.986	0.025	0.025	0.000	0.000	0.000	0.000
147	A	168	ILE	0	0.019	0.018	9.570	-0.283	-0.283	0.000	0.000	0.000	0.000
148	A	169	SER	0	0.003	0.004	8.966	-0.264	-0.264	0.000	0.000	0.000	0.000
149	A	170	LYS	1	0.765	0.864	5.246	-0.080	-0.080	0.000	0.000	0.000	0.000
150	A	171	GLY	0	0.022	0.024	5.774	-0.442	-0.442	0.000	0.000	0.000	0.000
151	A	172	GLY	0	-0.013	0.007	7.687	0.381	0.381	0.000	0.000	0.000	0.000
152	A	173	ASN	0	-0.020	-0.028	10.386	-0.045	-0.045	0.000	0.000	0.000	0.000
153	A	174	ILE	0	-0.017	-0.003	13.370	0.109	0.109	0.000	0.000	0.000	0.000
154	A	175	ILE	0	0.047	0.016	14.217	-0.091	-0.091	0.000	0.000	0.000	0.000
155	A	176	MET	0	-0.021	-0.002	16.767	0.032	0.032	0.000	0.000	0.000	0.000
156	A	177	VAL	0	-0.007	-0.001	17.023	0.005	0.005	0.000	0.000	0.000	0.000
157	A	178	GLN	0	-0.033	-0.020	20.026	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	179	VAL	0	-0.016	-0.008	23.480	0.014	0.014	0.000	0.000	0.000	0.000
159	A	180	GLU	-1	-0.738	-0.814	25.576	-0.060	-0.060	0.000	0.000	0.000	0.000
160	A	181	ASN	0	0.027	0.001	28.103	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	182	GLU	-1	-0.769	-0.861	30.760	-0.096	-0.096	0.000	0.000	0.000	0.000
162	A	183	TYR	0	-0.056	-0.041	33.179	0.008	0.008	0.000	0.000	0.000	0.000
163	A	184	GLY	0	0.030	0.016	34.955	0.008	0.008	0.000	0.000	0.000	0.000
164	A	185	ALA	0	-0.066	-0.023	37.570	0.005	0.005	0.000	0.000	0.000	0.000
165	A	186	PHE	0	-0.084	-0.046	37.568	0.006	0.006	0.000	0.000	0.000	0.000
166	A	187	GLY	0	-0.013	-0.016	38.851	0.007	0.007	0.000	0.000	0.000	0.000
167	A	188	ILE	0	-0.036	-0.016	38.556	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	189	ASP	-1	-0.837	-0.921	36.269	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	190	LYS	1	0.927	0.976	33.904	0.067	0.067	0.000	0.000	0.000	0.000
170	A	191	PRO	0	-0.010	0.016	32.531	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	192	TYR	0	0.026	-0.005	31.587	0.006	0.006	0.000	0.000	0.000	0.000
172	A	193	ILE	0	-0.022	-0.008	29.369	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	194	SER	0	-0.032	-0.037	28.217	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	195	GLU	-1	-0.834	-0.907	27.040	0.020	0.020	0.000	0.000	0.000	0.000
175	A	196	ILE	0	-0.013	-0.009	26.061	0.004	0.004	0.000	0.000	0.000	0.000
176	A	197	ARG	1	0.816	0.870	23.264	0.059	0.059	0.000	0.000	0.000	0.000
177	A	198	ASP	-1	-0.843	-0.918	22.337	-0.033	-0.033	0.000	0.000	0.000	0.000
178	A	199	MET	0	-0.088	-0.013	21.702	0.016	0.016	0.000	0.000	0.000	0.000
179	A	200	VAL	0	0.017	0.018	19.284	0.010	0.010	0.000	0.000	0.000	0.000
180	A	201	LYS	1	0.906	0.954	17.739	0.096	0.096	0.000	0.000	0.000	0.000
181	A	202	GLN	0	-0.083	-0.064	16.864	0.035	0.035	0.000	0.000	0.000	0.000
182	A	203	ALA	0	-0.031	0.007	17.707	0.042	0.042	0.000	0.000	0.000	0.000
183	A	204	GLY	0	0.002	-0.005	13.732	0.035	0.035	0.000	0.000	0.000	0.000
184	A	205	PHE	0	-0.057	-0.017	12.733	-0.070	-0.070	0.000	0.000	0.000	0.000
185	A	206	THR	0	-0.006	-0.019	12.788	0.029	0.029	0.000	0.000	0.000	0.000
186	A	207	GLY	0	-0.035	0.000	11.628	0.011	0.011	0.000	0.000	0.000	0.000
187	A	208	VAL	0	-0.032	-0.007	12.632	-0.103	-0.103	0.000	0.000	0.000	0.000
188	A	209	PRO	0	-0.017	-0.003	15.471	0.081	0.081	0.000	0.000	0.000	0.000
189	A	210	LEU	0	-0.007	0.004	18.488	0.005	0.005	0.000	0.000	0.000	0.000
190	A	211	PHE	0	-0.013	-0.019	21.408	0.007	0.007	0.000	0.000	0.000	0.000
191	A	212	GLN	0	0.034	0.013	24.856	0.010	0.010	0.000	0.000	0.000	0.000
192	A	213	CYS	0	-0.035	0.006	28.290	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	214	ASP	-1	-0.803	-0.907	30.805	-0.083	-0.083	0.000	0.000	0.000	0.000
194	A	215	TRP	0	0.010	-0.001	34.578	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	216	ASN	0	0.034	0.015	37.938	0.004	0.004	0.000	0.000	0.000	0.000
196	A	217	SER	0	-0.030	-0.015	39.631	0.002	0.002	0.000	0.000	0.000	0.000
197	A	218	ASN	0	-0.001	-0.007	38.339	0.001	0.001	0.000	0.000	0.000	0.000
198	A	219	PHE	0	0.032	0.022	34.821	0.002	0.002	0.000	0.000	0.000	0.000
199	A	220	GLU	-1	-0.775	-0.866	35.631	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	221	ASN	0	-0.044	-0.021	37.858	0.005	0.005	0.000	0.000	0.000	0.000
201	A	222	ASN	0	0.014	-0.034	33.982	0.012	0.012	0.000	0.000	0.000	0.000
202	A	223	ALA	0	0.012	0.036	32.443	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	224	LEU	0	0.008	0.007	28.228	0.010	0.010	0.000	0.000	0.000	0.000
204	A	225	ASP	-1	-0.871	-0.940	29.915	-0.103	-0.103	0.000	0.000	0.000	0.000
205	A	226	ASP	-1	-0.890	-0.931	24.867	-0.119	-0.119	0.000	0.000	0.000	0.000
206	A	227	LEU	0	-0.015	0.011	24.051	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	228	LEU	0	0.043	0.040	24.591	0.009	0.009	0.000	0.000	0.000	0.000
208	A	229	TRP	0	-0.032	-0.045	26.817	0.008	0.008	0.000	0.000	0.000	0.000
209	A	230	THR	0	-0.036	-0.033	27.789	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	231	ILE	0	-0.025	-0.018	30.915	0.012	0.012	0.000	0.000	0.000	0.000
211	A	232	ASN	0	0.008	0.004	32.143	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	233	PHE	0	0.016	-0.006	35.090	0.008	0.008	0.000	0.000	0.000	0.000
213	A	234	GLY	0	0.052	0.028	37.653	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	235	THR	0	-0.036	-0.021	40.133	0.000	0.000	0.000	0.000	0.000	0.000
215	A	236	GLY	0	-0.009	0.001	42.103	0.005	0.005	0.000	0.000	0.000	0.000
216	A	237	ALA	0	-0.032	0.009	41.374	0.004	0.004	0.000	0.000	0.000	0.000
217	A	238	ASN	0	0.037	0.019	43.530	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	239	ILE	0	0.097	0.032	38.476	0.000	0.000	0.000	0.000	0.000	0.000
219	A	240	ASP	-1	-0.845	-0.929	40.335	-0.128	-0.128	0.000	0.000	0.000	0.000
220	A	241	GLU	-1	-1.001	-1.004	42.361	-0.088	-0.088	0.000	0.000	0.000	0.000
221	A	242	GLN	0	-0.040	-0.018	38.848	0.000	0.000	0.000	0.000	0.000	0.000
222	A	243	PHE	0	0.045	0.010	33.864	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	244	LYS	1	0.891	0.958	38.483	0.087	0.087	0.000	0.000	0.000	0.000
224	A	245	ARG	1	0.799	0.861	40.181	0.086	0.086	0.000	0.000	0.000	0.000
225	A	246	LEU	0	0.038	0.018	32.749	0.001	0.001	0.000	0.000	0.000	0.000
226	A	247	LYS	1	0.914	0.966	36.143	0.129	0.129	0.000	0.000	0.000	0.000
227	A	248	GLU	-1	-0.934	-0.959	37.367	-0.092	-0.092	0.000	0.000	0.000	0.000
228	A	249	LEU	0	-0.038	-0.017	36.388	0.001	0.001	0.000	0.000	0.000	0.000
229	A	250	ARG	1	0.810	0.907	29.123	0.151	0.151	0.000	0.000	0.000	0.000
230	A	251	PRO	0	0.014	0.018	34.424	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	252	ASP	-1	-0.816	-0.902	30.626	-0.180	-0.180	0.000	0.000	0.000	0.000
232	A	253	THR	0	-0.008	0.017	29.302	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	254	PRO	0	-0.048	0.009	26.056	0.011	0.011	0.000	0.000	0.000	0.000
234	A	255	LEU	0	-0.005	-0.008	29.370	0.011	0.011	0.000	0.000	0.000	0.000
235	A	256	MET	0	0.008	-0.013	25.803	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	257	CYS	0	-0.050	-0.009	30.395	0.014	0.014	0.000	0.000	0.000	0.000
237	A	258	SER	0	-0.013	-0.022	28.690	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	259	GLU	-1	-0.807	-0.860	29.610	-0.154	-0.154	0.000	0.000	0.000	0.000
239	A	260	PHE	0	0.038	0.007	32.294	0.012	0.012	0.000	0.000	0.000	0.000
240	A	261	TRP	0	-0.029	-0.024	34.705	0.000	0.000	0.000	0.000	0.000	0.000
241	A	262	SER	0	-0.005	-0.012	37.391	0.006	0.006	0.000	0.000	0.000	0.000
242	A	263	GLY	0	0.022	0.026	38.655	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	264	TRP	0	-0.078	-0.065	41.240	0.003	0.003	0.000	0.000	0.000	0.000
244	A	265	PHE	0	0.011	0.019	40.341	0.000	0.000	0.000	0.000	0.000	0.000
245	A	266	ASP	-1	-0.778	-0.875	42.436	-0.066	-0.066	0.000	0.000	0.000	0.000
246	A	267	HIS	0	-0.010	-0.017	44.493	0.001	0.001	0.000	0.000	0.000	0.000
247	A	268	TRP	0	0.004	0.002	45.326	0.001	0.001	0.000	0.000	0.000	0.000
248	A	269	GLY	0	-0.006	-0.008	49.430	0.001	0.001	0.000	0.000	0.000	0.000
249	A	270	ALA	0	-0.069	-0.029	50.080	0.002	0.002	0.000	0.000	0.000	0.000
250	A	271	LYS	1	0.918	0.957	51.198	0.057	0.057	0.000	0.000	0.000	0.000
251	A	272	HIS	0	-0.016	-0.015	46.018	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	273	GLU	-1	-0.902	-0.922	48.145	-0.066	-0.066	0.000	0.000	0.000	0.000
253	A	274	THR	0	0.017	0.015	46.042	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	275	ARG	1	0.783	0.870	43.876	0.082	0.082	0.000	0.000	0.000	0.000
255	A	276	SER	0	0.017	-0.003	45.166	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	277	ALA	0	0.050	0.021	43.250	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	278	GLU	-1	-0.839	-0.907	43.446	-0.099	-0.099	0.000	0.000	0.000	0.000
258	A	279	GLU	-1	-0.878	-0.941	44.638	-0.105	-0.105	0.000	0.000	0.000	0.000
259	A	280	LEU	0	-0.011	0.002	37.655	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	281	VAL	0	0.032	0.007	40.146	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	282	LYS	1	0.796	0.888	40.737	0.095	0.095	0.000	0.000	0.000	0.000
262	A	283	GLY	0	0.049	0.024	40.680	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	284	MET	0	-0.020	-0.025	34.101	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	285	LYS	1	0.840	0.902	36.866	0.144	0.144	0.000	0.000	0.000	0.000
265	A	286	GLU	-1	-0.867	-0.913	38.897	-0.131	-0.131	0.000	0.000	0.000	0.000
266	A	287	MET	0	-0.036	-0.018	34.729	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	288	LEU	0	0.021	0.021	32.793	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	289	ASP	-1	-0.793	-0.846	35.201	-0.171	-0.171	0.000	0.000	0.000	0.000
269	A	290	ARG	1	0.730	0.853	36.529	0.145	0.145	0.000	0.000	0.000	0.000
270	A	291	ASN	0	-0.056	-0.030	31.332	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	292	ILE	0	-0.048	-0.011	31.239	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	293	SER	0	0.034	0.013	27.692	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	294	PHE	0	-0.024	-0.018	29.267	0.018	0.018	0.000	0.000	0.000	0.000
274	A	295	SER	0	0.073	0.020	28.155	-0.027	-0.027	0.000	0.000	0.000	0.000
275	A	296	LEU	0	-0.035	-0.013	29.816	0.017	0.017	0.000	0.000	0.000	0.000
276	A	297	TYR	0	0.001	-0.026	32.182	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	298	MET	0	-0.033	0.013	31.411	0.011	0.011	0.000	0.000	0.000	0.000
278	A	299	THR	0	0.014	0.003	31.007	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	300	HIS	0	-0.038	-0.039	31.331	0.004	0.004	0.000	0.000	0.000	0.000
280	A	301	GLY	0	0.053	0.041	32.402	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	302	GLY	0	-0.015	0.013	33.855	0.000	0.000	0.000	0.000	0.000	0.000
282	A	303	THR	0	-0.020	-0.074	35.035	0.005	0.005	0.000	0.000	0.000	0.000
283	A	304	SER	0	-0.006	0.009	35.443	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	305	PHE	0	-0.032	-0.016	33.988	0.008	0.008	0.000	0.000	0.000	0.000
285	A	306	GLY	0	-0.010	-0.008	37.321	0.002	0.002	0.000	0.000	0.000	0.000
286	A	307	HIS	1	0.845	0.923	36.479	0.023	0.023	0.000	0.000	0.000	0.000
287	A	308	TRP	0	0.024	0.004	33.453	0.005	0.005	0.000	0.000	0.000	0.000
288	A	309	GLY	0	0.056	0.057	36.930	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	310	GLY	0	0.023	0.025	39.134	0.006	0.006	0.000	0.000	0.000	0.000
290	A	311	ALA	0	-0.019	-0.021	40.006	0.002	0.002	0.000	0.000	0.000	0.000
291	A	312	ASN	0	0.003	-0.005	42.574	0.002	0.002	0.000	0.000	0.000	0.000
292	A	313	PHE	0	0.072	0.046	43.900	0.005	0.005	0.000	0.000	0.000	0.000
293	A	314	PRO	0	0.005	0.003	45.849	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	315	ASN	0	-0.100	-0.064	48.455	0.004	0.004	0.000	0.000	0.000	0.000
295	A	316	PHE	0	0.051	0.012	45.754	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	317	SER	0	-0.004	-0.017	47.229	0.000	0.000	0.000	0.000	0.000	0.000
297	A	318	PRO	0	-0.010	0.010	45.031	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	319	THR	0	0.085	0.040	41.232	0.000	0.000	0.000	0.000	0.000	0.000
299	A	320	CYS	0	-0.074	-0.033	43.729	0.004	0.004	0.000	0.000	0.000	0.000
300	A	321	THR	0	-0.038	-0.041	40.858	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	322	SER	0	-0.059	-0.058	40.055	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	323	TYR	0	-0.085	-0.075	34.297	0.000	0.000	0.000	0.000	0.000	0.000
303	A	324	ASP	-1	-0.781	-0.886	37.637	-0.108	-0.108	0.000	0.000	0.000	0.000
304	A	325	TYR	0	-0.026	-0.019	37.918	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	326	ASP	-1	-0.773	-0.866	39.947	-0.101	-0.101	0.000	0.000	0.000	0.000
306	A	327	ALA	0	-0.002	0.011	36.108	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	328	PRO	0	-0.017	-0.009	35.656	0.003	0.003	0.000	0.000	0.000	0.000
308	A	329	ILE	0	-0.007	0.034	32.188	0.004	0.004	0.000	0.000	0.000	0.000
309	A	330	ASN	0	0.100	0.055	36.294	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	331	GLU	-1	-0.747	-0.835	37.132	-0.085	-0.085	0.000	0.000	0.000	0.000
311	A	332	SER	0	-0.099	-0.062	36.974	0.001	0.001	0.000	0.000	0.000	0.000
312	A	333	GLY	0	-0.029	-0.039	35.253	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	334	LYS	1	0.898	0.952	35.943	0.088	0.088	0.000	0.000	0.000	0.000
314	A	335	VAL	0	0.052	0.028	37.616	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	336	THR	0	-0.013	-0.025	39.355	0.009	0.009	0.000	0.000	0.000	0.000
316	A	337	PRO	0	0.023	-0.010	41.489	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	338	LYS	1	0.869	0.940	39.809	0.107	0.107	0.000	0.000	0.000	0.000
318	A	339	TYR	0	-0.042	-0.031	32.869	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	340	LEU	0	-0.005	-0.010	38.126	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	341	GLU	-1	-0.906	-0.952	40.122	-0.124	-0.124	0.000	0.000	0.000	0.000
321	A	342	VAL	0	0.004	-0.004	35.267	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	343	ARG	1	0.848	0.914	33.901	0.189	0.189	0.000	0.000	0.000	0.000
323	A	344	ASN	0	-0.036	-0.028	36.213	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	345	LEU	0	-0.035	0.005	37.521	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	346	LEU	0	0.019	-0.013	31.975	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	347	GLY	0	-0.004	-0.004	33.957	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	348	ASN	0	-0.082	-0.032	35.323	0.001	0.001	0.000	0.000	0.000	0.000
328	A	349	TYR	0	-0.098	-0.075	33.305	0.000	0.000	0.000	0.000	0.000	0.000
329	A	350	LEU	0	-0.028	-0.013	29.849	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	351	PRO	0	0.013	0.007	27.455	0.012	0.012	0.000	0.000	0.000	0.000
331	A	352	GLU	-1	-0.923	-0.969	30.460	-0.237	-0.237	0.000	0.000	0.000	0.000
332	A	353	GLY	0	-0.060	-0.025	31.647	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	354	GLU	-1	-0.909	-0.952	27.379	-0.374	-0.374	0.000	0.000	0.000	0.000
334	A	355	THR	0	-0.036	-0.023	31.402	0.027	0.027	0.000	0.000	0.000	0.000
335	A	356	LEU	0	-0.031	0.007	31.100	-0.018	-0.018	0.000	0.000	0.000	0.000
336	A	357	PRO	0	-0.033	-0.014	28.002	0.008	0.008	0.000	0.000	0.000	0.000
337	A	358	GLU	-1	-0.872	-0.933	30.735	-0.171	-0.171	0.000	0.000	0.000	0.000
338	A	359	ILE	0	-0.043	-0.029	31.972	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	360	PRO	0	-0.032	-0.013	30.640	0.007	0.007	0.000	0.000	0.000	0.000
340	A	361	ASP	-1	-0.882	-0.926	33.312	-0.134	-0.134	0.000	0.000	0.000	0.000
341	A	362	SER	0	-0.068	-0.034	35.250	0.000	0.000	0.000	0.000	0.000	0.000
342	A	363	ILE	0	0.028	0.017	34.059	0.002	0.002	0.000	0.000	0.000	0.000
343	A	364	PRO	0	-0.001	0.006	37.699	0.003	0.003	0.000	0.000	0.000	0.000
344	A	365	THR	0	0.020	0.007	41.092	0.001	0.001	0.000	0.000	0.000	0.000
345	A	366	ILE	0	-0.006	0.016	43.650	0.001	0.001	0.000	0.000	0.000	0.000
346	A	367	ALA	0	-0.015	-0.005	46.258	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	368	ILE	0	-0.044	-0.015	45.693	0.001	0.001	0.000	0.000	0.000	0.000
348	A	369	PRO	0	0.018	0.008	50.176	0.000	0.000	0.000	0.000	0.000	0.000
349	A	370	THR	0	-0.007	-0.013	53.293	0.001	0.001	0.000	0.000	0.000	0.000
350	A	371	ILE	0	0.003	0.010	49.565	0.002	0.002	0.000	0.000	0.000	0.000
351	A	372	LYS	1	0.892	0.926	53.992	0.020	0.020	0.000	0.000	0.000	0.000
352	A	373	MET	0	-0.046	-0.011	51.067	0.001	0.001	0.000	0.000	0.000	0.000
353	A	374	THR	0	0.018	0.019	55.281	0.000	0.000	0.000	0.000	0.000	0.000
354	A	375	GLU	-1	-0.843	-0.883	52.974	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	376	MET	0	-0.002	0.014	55.399	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	377	ALA	0	0.001	0.003	53.940	0.002	0.002	0.000	0.000	0.000	0.000
357	A	378	VAL	0	0.025	0.025	55.360	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	379	LEU	0	0.034	0.007	52.143	0.002	0.002	0.000	0.000	0.000	0.000
359	A	380	PHE	0	-0.017	-0.019	55.501	0.002	0.002	0.000	0.000	0.000	0.000
360	A	381	ASP	-1	-0.944	-0.959	58.275	0.004	0.004	0.000	0.000	0.000	0.000
361	A	382	ASN	0	-0.092	-0.062	53.730	0.003	0.003	0.000	0.000	0.000	0.000
362	A	383	LEU	0	-0.030	0.000	53.309	0.000	0.000	0.000	0.000	0.000	0.000
363	A	384	PRO	0	-0.010	0.011	49.987	0.002	0.002	0.000	0.000	0.000	0.000
364	A	385	HIS	0	0.037	-0.002	51.594	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	386	PRO	0	-0.041	-0.007	52.225	0.000	0.000	0.000	0.000	0.000	0.000
366	A	387	LYS	1	0.875	0.945	46.322	-0.019	-0.019	0.000	0.000	0.000	0.000
367	A	388	GLU	-1	-0.885	-0.937	53.265	0.017	0.017	0.000	0.000	0.000	0.000
368	A	389	SER	0	-0.079	-0.060	54.482	0.002	0.002	0.000	0.000	0.000	0.000
369	A	390	GLU	-1	-0.802	-0.865	56.501	0.014	0.014	0.000	0.000	0.000	0.000
370	A	391	ASP	-1	-0.805	-0.889	57.368	0.009	0.009	0.000	0.000	0.000	0.000
371	A	392	ILE	0	-0.029	0.001	54.903	0.001	0.001	0.000	0.000	0.000	0.000
372	A	393	ARG	1	0.861	0.935	48.798	-0.018	-0.018	0.000	0.000	0.000	0.000
373	A	394	THR	0	0.037	0.009	46.705	0.000	0.000	0.000	0.000	0.000	0.000
374	A	395	MET	0	-0.026	-0.019	45.425	0.002	0.002	0.000	0.000	0.000	0.000
375	A	396	GLU	-1	-0.688	-0.810	42.583	0.000	0.000	0.000	0.000	0.000	0.000
376	A	397	ALA	0	-0.039	-0.003	44.264	0.004	0.004	0.000	0.000	0.000	0.000
377	A	398	PHE	0	-0.027	-0.018	46.787	0.004	0.004	0.000	0.000	0.000	0.000
378	A	399	ASP	-1	-0.858	-0.932	41.284	0.033	0.033	0.000	0.000	0.000	0.000
379	A	400	GLN	0	-0.005	-0.011	42.321	0.002	0.002	0.000	0.000	0.000	0.000
380	A	401	GLY	0	0.072	0.029	40.213	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	402	TRP	0	-0.055	-0.055	34.563	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	403	GLY	0	0.035	0.028	42.085	0.003	0.003	0.000	0.000	0.000	0.000
383	A	404	SER	0	0.004	-0.003	45.084	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	405	ILE	0	-0.009	0.010	48.620	0.003	0.003	0.000	0.000	0.000	0.000
385	A	406	LEU	0	-0.055	-0.010	50.792	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	407	TYR	0	0.011	0.003	51.827	0.001	0.001	0.000	0.000	0.000	0.000
387	A	408	ARG	1	0.860	0.906	56.648	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	409	THR	0	0.034	0.009	59.889	0.001	0.001	0.000	0.000	0.000	0.000
389	A	410	SER	0	-0.018	-0.001	63.032	0.000	0.000	0.000	0.000	0.000	0.000
390	A	411	LEU	0	-0.033	-0.014	66.560	0.000	0.000	0.000	0.000	0.000	0.000
391	A	412	SER	0	0.047	0.026	69.488	0.000	0.000	0.000	0.000	0.000	0.000
392	A	413	ALA	0	-0.051	-0.033	73.034	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	414	SER	0	-0.029	-0.023	75.374	0.000	0.000	0.000	0.000	0.000	0.000
394	A	415	ASP	-1	-0.922	-0.955	77.237	0.000	0.000	0.000	0.000	0.000	0.000
395	A	416	LYS	1	0.882	0.922	79.065	0.002	0.002	0.000	0.000	0.000	0.000
396	A	417	GLU	-1	-0.845	-0.893	73.846	-0.007	-0.007	0.000	0.000	0.000	0.000
397	A	418	GLN	0	0.039	0.026	71.964	0.001	0.001	0.000	0.000	0.000	0.000
398	A	419	THR	0	-0.026	-0.010	69.071	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	420	LEU	0	0.024	0.006	63.162	0.001	0.001	0.000	0.000	0.000	0.000
400	A	421	LEU	0	0.007	0.007	62.516	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	422	ILE	0	-0.009	-0.008	57.459	0.001	0.001	0.000	0.000	0.000	0.000
402	A	423	THR	0	-0.041	-0.022	57.284	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	424	GLU	-1	-0.816	-0.906	53.185	-0.015	-0.015	0.000	0.000	0.000	0.000
404	A	425	ALA	0	0.007	0.028	53.758	0.001	0.001	0.000	0.000	0.000	0.000
405	A	426	HIS	1	0.744	0.823	48.224	0.013	0.013	0.000	0.000	0.000	0.000
406	A	427	ASP	-1	-0.738	-0.850	46.954	-0.024	-0.024	0.000	0.000	0.000	0.000
407	A	428	TRP	0	0.029	0.004	50.616	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	429	ALA	0	0.024	0.026	53.044	0.002	0.002	0.000	0.000	0.000	0.000
409	A	430	GLN	0	-0.026	-0.010	55.758	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	431	VAL	0	0.028	0.012	58.547	0.001	0.001	0.000	0.000	0.000	0.000
411	A	432	PHE	0	-0.016	-0.027	58.610	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	433	LEU	0	0.039	0.033	63.618	0.001	0.001	0.000	0.000	0.000	0.000
413	A	434	ASN	0	-0.050	-0.044	66.770	0.000	0.000	0.000	0.000	0.000	0.000
414	A	435	GLY	0	-0.005	-0.004	64.119	0.000	0.000	0.000	0.000	0.000	0.000
415	A	436	LYS	1	0.959	0.997	64.762	0.006	0.006	0.000	0.000	0.000	0.000
416	A	437	LYS	1	0.871	0.952	59.848	0.013	0.013	0.000	0.000	0.000	0.000
417	A	438	LEU	0	-0.046	-0.032	64.482	0.000	0.000	0.000	0.000	0.000	0.000
418	A	439	ALA	0	-0.004	-0.001	63.543	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	440	THR	0	-0.023	-0.026	57.847	0.000	0.000	0.000	0.000	0.000	0.000
420	A	441	LEU	0	-0.031	0.010	57.867	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	442	SER	0	0.029	0.004	54.830	0.000	0.000	0.000	0.000	0.000	0.000
422	A	443	ARG	1	0.841	0.890	47.028	0.023	0.023	0.000	0.000	0.000	0.000
423	A	444	LEU	0	-0.055	-0.011	50.646	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	445	LYS	1	0.844	0.913	53.498	0.024	0.024	0.000	0.000	0.000	0.000
425	A	446	GLY	0	-0.044	-0.002	55.845	0.001	0.001	0.000	0.000	0.000	0.000
426	A	447	GLU	-1	-0.893	-0.944	57.052	-0.020	-0.020	0.000	0.000	0.000	0.000
427	A	448	GLY	0	0.070	0.013	58.466	0.000	0.000	0.000	0.000	0.000	0.000
428	A	449	VAL	0	-0.043	-0.001	60.710	0.001	0.001	0.000	0.000	0.000	0.000
429	A	450	VAL	0	0.001	-0.005	63.111	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	451	LYS	1	0.807	0.891	65.977	0.010	0.010	0.000	0.000	0.000	0.000
431	A	452	LEU	0	0.022	0.011	67.019	0.000	0.000	0.000	0.000	0.000	0.000
432	A	453	PRO	0	-0.001	-0.002	70.815	0.000	0.000	0.000	0.000	0.000	0.000
433	A	454	PRO	0	-0.039	-0.032	73.913	0.000	0.000	0.000	0.000	0.000	0.000
434	A	455	LEU	0	-0.012	0.014	71.120	0.000	0.000	0.000	0.000	0.000	0.000
435	A	456	LYS	1	0.891	0.941	74.316	0.000	0.000	0.000	0.000	0.000	0.000
436	A	457	GLU	-1	-0.810	-0.918	73.514	0.006	0.006	0.000	0.000	0.000	0.000
437	A	458	GLY	0	-0.002	0.004	70.734	0.000	0.000	0.000	0.000	0.000	0.000
438	A	459	ASP	-1	-0.835	-0.889	69.605	0.001	0.001	0.000	0.000	0.000	0.000
439	A	460	ARG	1	0.866	0.902	62.979	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	461	LEU	0	0.015	0.018	62.854	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	462	ASP	-1	-0.773	-0.856	59.996	0.004	0.004	0.000	0.000	0.000	0.000
442	A	463	ILE	0	0.024	0.006	56.906	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	464	LEU	0	0.009	0.007	52.708	0.001	0.001	0.000	0.000	0.000	0.000
444	A	465	VAL	0	-0.012	-0.015	51.155	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	466	GLU	-1	-0.823	-0.900	47.986	-0.021	-0.021	0.000	0.000	0.000	0.000
446	A	467	ALA	0	0.020	0.020	45.429	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	468	MET	0	-0.060	-0.023	45.186	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	469	GLY	0	0.055	0.034	41.528	0.002	0.002	0.000	0.000	0.000	0.000
449	A	470	ARG	1	0.758	0.842	39.933	0.014	0.014	0.000	0.000	0.000	0.000
450	A	471	MET	0	-0.072	-0.012	40.439	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	472	ASN	0	0.024	0.017	37.215	0.005	0.005	0.000	0.000	0.000	0.000
452	A	473	PHE	0	0.066	0.035	37.808	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	474	GLY	0	0.068	0.044	39.795	0.005	0.005	0.000	0.000	0.000	0.000
454	A	475	LYS	1	0.886	0.931	40.636	0.031	0.031	0.000	0.000	0.000	0.000
455	A	476	GLY	0	0.021	0.003	42.875	0.004	0.004	0.000	0.000	0.000	0.000
456	A	477	ILE	0	0.006	-0.003	37.344	0.002	0.002	0.000	0.000	0.000	0.000
457	A	478	TYR	0	-0.035	0.003	40.384	0.005	0.005	0.000	0.000	0.000	0.000
458	A	479	ASP	-1	-0.733	-0.856	42.482	-0.023	-0.023	0.000	0.000	0.000	0.000
459	A	480	TRP	0	-0.008	0.002	43.720	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	481	LYS	1	0.711	0.808	43.900	0.022	0.022	0.000	0.000	0.000	0.000
461	A	482	GLY	0	0.038	0.023	47.306	0.003	0.003	0.000	0.000	0.000	0.000
462	A	483	ILE	0	-0.017	-0.010	50.405	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	484	THR	0	-0.025	-0.027	49.801	0.001	0.001	0.000	0.000	0.000	0.000
464	A	485	GLU	-1	-0.929	-0.959	52.372	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	486	LYS	1	0.840	0.916	55.452	0.005	0.005	0.000	0.000	0.000	0.000
466	A	487	VAL	0	0.006	0.002	58.661	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	488	GLU	-1	-0.844	-0.899	61.280	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	489	LEU	0	0.024	0.014	64.889	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	490	GLN	0	-0.048	-0.017	68.165	0.000	0.000	0.000	0.000	0.000	0.000
470	A	491	SER	0	0.042	0.011	71.161	0.000	0.000	0.000	0.000	0.000	0.000
471	A	492	ASP	-1	-0.870	-0.926	74.723	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	493	LYS	1	0.835	0.895	76.665	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	494	GLY	0	-0.005	0.017	74.563	0.000	0.000	0.000	0.000	0.000	0.000
474	A	495	VAL	0	-0.030	-0.029	67.980	0.000	0.000	0.000	0.000	0.000	0.000
475	A	496	GLU	-1	-0.927	-0.947	68.816	0.004	0.004	0.000	0.000	0.000	0.000
476	A	497	LEU	0	-0.011	-0.018	62.075	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	498	VAL	0	0.003	0.002	63.323	0.001	0.001	0.000	0.000	0.000	0.000
478	A	499	LYS	1	0.796	0.872	61.458	-0.011	-0.011	0.000	0.000	0.000	0.000
479	A	500	ASP	-1	-0.915	-0.953	61.443	0.012	0.012	0.000	0.000	0.000	0.000
480	A	501	TRP	0	-0.056	-0.039	57.730	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	502	GLN	0	-0.057	-0.028	57.510	0.001	0.001	0.000	0.000	0.000	0.000
482	A	503	VAL	0	-0.009	-0.032	51.840	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	504	TYR	0	0.028	0.010	52.238	0.002	0.002	0.000	0.000	0.000	0.000
484	A	505	THR	0	-0.009	0.000	46.819	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	506	ILE	0	-0.025	-0.013	48.112	0.002	0.002	0.000	0.000	0.000	0.000
486	A	507	PRO	0	0.036	0.020	42.710	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	508	VAL	0	0.002	-0.017	39.909	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	509	ASP	-1	-0.919	-0.951	38.694	0.007	0.007	0.000	0.000	0.000	0.000
489	A	510	TYR	0	-0.015	-0.028	39.733	0.001	0.001	0.000	0.000	0.000	0.000
490	A	511	SER	0	0.020	-0.003	40.655	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	512	PHE	0	0.068	0.029	42.390	0.001	0.001	0.000	0.000	0.000	0.000
492	A	513	ALA	0	0.022	0.026	44.810	0.000	0.000	0.000	0.000	0.000	0.000
493	A	514	ARG	1	0.843	0.938	44.616	-0.004	-0.004	0.000	0.000	0.000	0.000
494	A	515	ASP	-1	-0.943	-0.961	46.540	0.018	0.018	0.000	0.000	0.000	0.000
495	A	516	LYS	1	0.839	0.916	48.284	-0.008	-0.008	0.000	0.000	0.000	0.000
496	A	517	GLN	0	-0.025	-0.017	51.706	0.000	0.000	0.000	0.000	0.000	0.000
497	A	518	TYR	0	-0.063	-0.043	49.366	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	519	LYS	1	0.922	0.952	55.512	-0.003	-0.003	0.000	0.000	0.000	0.000
499	A	520	GLN	0	0.072	0.056	58.799	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	521	GLN	0	-0.083	-0.037	60.021	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	522	GLU	-1	-0.919	-1.000	60.959	-0.010	-0.010	0.000	0.000	0.000	0.000
502	A	523	ASN	0	-0.057	-0.036	61.713	0.001	0.001	0.000	0.000	0.000	0.000
503	A	524	ALA	0	-0.038	-0.018	62.930	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	525	GLU	-1	-0.811	-0.886	59.252	-0.007	-0.007	0.000	0.000	0.000	0.000
505	A	526	ASN	0	-0.057	-0.006	61.729	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	527	GLN	0	-0.017	-0.028	59.713	0.001	0.001	0.000	0.000	0.000	0.000
507	A	528	PRO	0	0.008	0.003	54.760	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	529	ALA	0	0.003	0.005	55.074	0.002	0.002	0.000	0.000	0.000	0.000
509	A	530	TYR	0	0.017	0.013	47.904	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	531	TYR	0	-0.031	-0.047	51.903	0.001	0.001	0.000	0.000	0.000	0.000
511	A	532	ARG	1	0.787	0.858	47.858	0.003	0.003	0.000	0.000	0.000	0.000
512	A	533	SER	0	0.018	-0.004	50.370	0.001	0.001	0.000	0.000	0.000	0.000
513	A	534	THR	0	-0.066	-0.040	48.245	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	535	PHE	0	0.021	0.003	45.459	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	536	ASN	0	0.015	-0.015	47.912	0.001	0.001	0.000	0.000	0.000	0.000
516	A	537	LEU	0	-0.015	0.004	44.072	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	538	ASN	0	0.017	0.005	46.225	0.003	0.003	0.000	0.000	0.000	0.000
518	A	539	GLU	-1	-0.942	-0.970	44.352	-0.058	-0.058	0.000	0.000	0.000	0.000
519	A	540	LEU	0	-0.021	-0.008	39.038	0.002	0.002	0.000	0.000	0.000	0.000
520	A	541	GLY	0	0.056	0.018	40.279	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	542	ASP	-1	-0.754	-0.829	38.276	-0.086	-0.086	0.000	0.000	0.000	0.000
522	A	543	THR	0	-0.017	-0.018	41.121	0.003	0.003	0.000	0.000	0.000	0.000
523	A	544	PHE	0	-0.001	-0.008	42.450	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	545	LEU	0	0.016	0.020	45.660	0.002	0.002	0.000	0.000	0.000	0.000
525	A	546	ASN	0	0.003	-0.009	48.012	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	547	MET	0	-0.014	0.002	48.716	0.003	0.003	0.000	0.000	0.000	0.000
527	A	548	MET	0	0.033	0.020	51.811	0.002	0.002	0.000	0.000	0.000	0.000
528	A	549	ASN	0	-0.096	-0.047	55.125	0.001	0.001	0.000	0.000	0.000	0.000
529	A	550	TRP	0	-0.041	-0.032	53.209	0.003	0.003	0.000	0.000	0.000	0.000
530	A	551	SER	0	0.038	0.016	55.321	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	552	LYS	1	0.842	0.876	49.589	0.023	0.023	0.000	0.000	0.000	0.000
532	A	553	GLY	0	0.028	0.029	49.491	0.003	0.003	0.000	0.000	0.000	0.000
533	A	554	MET	0	-0.067	-0.026	44.186	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	555	VAL	0	0.031	0.021	44.613	0.003	0.003	0.000	0.000	0.000	0.000
535	A	556	TRP	0	-0.016	-0.014	40.879	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	557	VAL	0	0.040	0.018	41.454	0.001	0.001	0.000	0.000	0.000	0.000
537	A	558	ASN	0	-0.054	-0.044	39.720	0.002	0.002	0.000	0.000	0.000	0.000
538	A	559	GLY	0	0.026	0.011	38.827	0.000	0.000	0.000	0.000	0.000	0.000
539	A	560	HIS	1	0.811	0.928	33.730	0.041	0.041	0.000	0.000	0.000	0.000
540	A	561	ALA	0	0.044	0.016	37.651	0.000	0.000	0.000	0.000	0.000	0.000
541	A	562	ILE	0	0.014	-0.004	38.435	-0.005	-0.005	0.000	0.000	0.000	0.000
542	A	563	GLY	0	0.030	0.026	40.579	-0.005	-0.005	0.000	0.000	0.000	0.000
543	A	564	ARG	1	0.836	0.915	41.736	0.032	0.032	0.000	0.000	0.000	0.000
544	A	565	TYR	0	-0.009	-0.016	44.960	-0.005	-0.005	0.000	0.000	0.000	0.000
545	A	566	TRP	0	0.019	-0.018	48.087	0.003	0.003	0.000	0.000	0.000	0.000
546	A	567	GLU	-1	-0.881	-0.944	51.306	-0.029	-0.029	0.000	0.000	0.000	0.000
547	A	568	ILE	0	-0.037	0.000	52.466	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	569	GLY	0	0.005	0.028	51.434	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	570	PRO	0	-0.023	-0.027	48.793	0.002	0.002	0.000	0.000	0.000	0.000
550	A	571	GLN	0	0.039	0.034	43.513	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	572	GLN	0	-0.023	-0.028	48.836	0.005	0.005	0.000	0.000	0.000	0.000
552	A	573	THR	0	0.019	0.021	46.603	0.002	0.002	0.000	0.000	0.000	0.000
553	A	574	LEU	0	-0.036	-0.014	43.973	-0.002	-0.002	0.000	0.000	0.000	0.000
554	A	575	TYR	0	-0.017	-0.036	36.560	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	576	VAL	0	0.005	-0.009	40.613	0.003	0.003	0.000	0.000	0.000	0.000
556	A	577	PRO	0	0.002	0.008	35.977	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	578	GLY	0	0.083	0.028	38.086	0.006	0.006	0.000	0.000	0.000	0.000
558	A	579	CYS	0	-0.094	-0.027	32.791	0.005	0.005	0.000	0.000	0.000	0.000
559	A	580	TRP	0	-0.077	-0.059	32.727	0.008	0.008	0.000	0.000	0.000	0.000
560	A	581	LEU	0	-0.030	0.005	37.046	0.008	0.008	0.000	0.000	0.000	0.000
561	A	582	LYS	1	0.910	0.951	38.396	0.020	0.020	0.000	0.000	0.000	0.000
562	A	583	LYS	1	0.904	0.947	40.564	0.042	0.042	0.000	0.000	0.000	0.000
563	A	584	GLY	0	0.000	-0.003	42.907	0.003	0.003	0.000	0.000	0.000	0.000
564	A	585	GLU	-1	-0.878	-0.912	45.761	-0.010	-0.010	0.000	0.000	0.000	0.000
565	A	586	ASN	0	-0.028	-0.004	42.930	-0.002	-0.002	0.000	0.000	0.000	0.000
566	A	587	GLU	-1	-0.689	-0.819	44.136	-0.004	-0.004	0.000	0.000	0.000	0.000
567	A	588	ILE	0	-0.028	-0.014	44.672	-0.003	-0.003	0.000	0.000	0.000	0.000
568	A	589	ILE	0	-0.001	-0.003	45.897	0.002	0.002	0.000	0.000	0.000	0.000
569	A	590	ILE	0	-0.015	-0.010	47.020	-0.003	-0.003	0.000	0.000	0.000	0.000
570	A	591	LEU	0	-0.005	0.013	47.910	0.003	0.003	0.000	0.000	0.000	0.000
571	A	592	ASP	-1	-0.699	-0.805	50.175	-0.023	-0.023	0.000	0.000	0.000	0.000
572	A	593	MET	0	0.011	-0.016	51.123	0.003	0.003	0.000	0.000	0.000	0.000
573	A	594	ALA	0	-0.034	-0.025	54.517	0.002	0.002	0.000	0.000	0.000	0.000
574	A	595	GLY	0	0.027	0.024	57.141	0.001	0.001	0.000	0.000	0.000	0.000
575	A	596	PRO	0	-0.017	-0.005	56.642	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	597	SER	0	-0.040	-0.011	58.537	0.001	0.001	0.000	0.000	0.000	0.000
577	A	598	LYS	1	0.879	0.907	59.679	0.025	0.025	0.000	0.000	0.000	0.000
578	A	599	ALA	0	0.047	0.043	57.428	-0.001	-0.001	0.000	0.000	0.000	0.000
579	A	600	GLU	-1	-0.798	-0.902	55.642	-0.022	-0.022	0.000	0.000	0.000	0.000
580	A	601	THR	0	-0.018	-0.001	50.550	-0.002	-0.002	0.000	0.000	0.000	0.000
581	A	602	GLU	-1	-0.838	-0.910	52.278	-0.036	-0.036	0.000	0.000	0.000	0.000
582	A	603	GLY	0	0.005	0.013	48.735	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	604	LEU	0	0.033	0.019	48.958	0.000	0.000	0.000	0.000	0.000	0.000
584	A	605	ARG	1	0.884	0.916	46.614	0.062	0.062	0.000	0.000	0.000	0.000
585	A	606	GLN	0	-0.027	-0.015	46.505	-0.005	-0.005	0.000	0.000	0.000	0.000
586	A	607	PRO	0	0.006	0.015	44.608	0.004	0.004	0.000	0.000	0.000	0.000
587	A	608	ILE	0	0.012	-0.008	47.272	0.000	0.000	0.000	0.000	0.000	0.000
588	A	609	LEU	0	0.018	-0.016	44.252	0.002	0.002	0.000	0.000	0.000	0.000
589	A	610	ASP	-1	-0.862	-0.928	48.681	-0.059	-0.059	0.000	0.000	0.000	0.000
590	A	611	VAL	0	0.000	0.005	51.901	0.002	0.002	0.000	0.000	0.000	0.000
591	A	612	GLN	0	0.009	0.001	54.026	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	613	ARG	1	0.801	0.903	55.089	0.035	0.035	0.000	0.000	0.000	0.000
593	A	614	GLY	0	0.025	0.020	58.120	0.000	0.000	0.000	0.000	0.000	0.000
594	A	615	ASN	0	-0.028	-0.019	60.744	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	616	GLY	0	0.053	0.023	59.108	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	617	ALA	0	0.057	0.021	54.888	0.002	0.002	0.000	0.000	0.000	0.000
597	A	618	TYR	0	-0.031	-0.021	50.488	0.002	0.002	0.000	0.000	0.000	0.000
598	A	619	ALA	0	0.019	-0.004	56.707	0.001	0.001	0.000	0.000	0.000	0.000
599	A	620	HIS	0	0.125	0.037	58.754	-0.003	-0.003	0.000	0.000	0.000	0.000
600	A	621	ARG	1	0.928	0.971	55.912	0.032	0.032	0.000	0.000	0.000	0.000
601	A	622	LYS	1	0.857	0.929	53.458	0.033	0.033	0.000	0.000	0.000	0.000
602	A	623	MET	0	-0.038	0.010	55.356	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	624	GLY	0	-0.009	0.014	56.826	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	625	GLU	-1	-0.851	-0.956	57.787	-0.040	-0.040	0.000	0.000	0.000	0.000
605	A	626	GLY	0	-0.068	-0.028	61.233	0.002	0.002	0.000	0.000	0.000	0.000
606	A	627	HIS	0	-0.032	0.003	64.835	0.000	0.000	0.000	0.000	0.000	0.000
607	A	628	HIS	0	-0.005	-0.019	67.988	0.001	0.001	0.000	0.000	0.000	0.000
608	A	629	HIS	0	-0.026	0.003	63.556	0.001	0.001	0.000	0.000	0.000	0.000
609	A	630	HIS	0	0.003	0.017	68.998	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:SER)