FMO DATABASE

FMODB ID: 82Y3Y

Calculation Name: 4CJA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CJA

Chain ID: A

ChEMBL ID:

UniProt ID: E5AV36

Base Structure: X-ray

Registration Date: 2023-06-20

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	753
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15223555.477826
FMO2-HF: Nuclear repulsion	14951402.485285
FMO2-HF: Total energy	-272152.992541
FMO2-MP2: Total energy	-272954.732197

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:15:LEU)

Summations of interaction energy for fragment #1(A:15:LEU)

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.
-14.158	-5.054	4.238	-4.012	-9.329	-0.018

Interaction energy analysis for fragmet #1(A:15:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.011

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	17	LEU	0	-0.005	0.002	2.868	-1.609	1.006	0.279	-0.975	-1.919	0.005
4	A	18	SER	0	0.047	-0.003	5.183	-0.017	0.050	-0.001	-0.004	-0.062	0.000
5	A	19	PRO	0	0.028	-0.008	8.774	-0.106	-0.106	0.000	0.000	0.000	0.000
6	A	20	LEU	0	0.000	0.002	11.277	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	21	GLU	-1	-0.795	-0.879	6.587	0.375	0.375	0.000	0.000	0.000	0.000
8	A	22	ARG	1	0.872	0.945	8.435	0.317	0.317	0.000	0.000	0.000	0.000
9	A	23	SER	0	0.062	0.043	9.518	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	24	LYS	1	0.893	0.945	11.655	0.043	0.043	0.000	0.000	0.000	0.000
11	A	25	ILE	0	0.010	0.010	6.910	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	26	GLU	-1	-0.837	-0.929	11.269	-0.421	-0.421	0.000	0.000	0.000	0.000
13	A	27	LYS	1	0.876	0.958	13.633	0.177	0.177	0.000	0.000	0.000	0.000
14	A	28	GLN	0	-0.009	0.014	13.962	0.055	0.055	0.000	0.000	0.000	0.000
15	A	29	TYR	0	0.046	0.027	16.532	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	30	GLY	0	0.051	0.024	16.808	0.001	0.001	0.000	0.000	0.000	0.000
17	A	31	GLY	0	-0.010	-0.018	12.968	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	32	ALA	0	-0.008	-0.007	11.928	-0.093	-0.093	0.000	0.000	0.000	0.000
19	A	33	THR	0	0.021	-0.001	12.645	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	34	THR	0	-0.016	-0.007	8.787	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	35	LEU	0	0.007	0.011	6.670	-0.199	-0.199	0.000	0.000	0.000	0.000
22	A	36	ALA	0	0.015	0.011	7.619	-0.355	-0.355	0.000	0.000	0.000	0.000
23	A	37	PHE	0	0.038	0.023	8.640	-0.196	-0.196	0.000	0.000	0.000	0.000
24	A	38	ILE	0	0.027	0.005	2.838	-0.579	-0.097	0.162	-0.104	-0.539	-0.001
25	A	39	SER	0	-0.099	-0.051	4.684	-1.604	-1.421	-0.001	-0.011	-0.170	0.000
26	A	40	ASN	0	-0.062	-0.033	5.740	0.566	0.566	0.000	0.000	0.000	0.000
27	A	41	LYS	1	0.826	0.902	7.989	0.776	0.776	0.000	0.000	0.000	0.000
28	A	42	GLN	0	0.018	0.013	2.311	-5.824	-2.987	2.959	-2.223	-3.574	-0.022
29	A	43	GLN	0	0.034	0.005	5.034	-0.111	0.018	-0.001	-0.001	-0.127	0.000
30	A	44	GLU	-1	-0.791	-0.868	7.414	-0.525	-0.525	0.000	0.000	0.000	0.000
31	A	45	LEU	0	0.021	0.010	5.353	0.129	0.129	0.000	0.000	0.000	0.000
32	A	46	ALA	0	-0.028	-0.014	4.660	0.119	0.201	-0.001	-0.007	-0.074	0.000
33	A	47	GLN	0	-0.072	-0.033	6.193	0.398	0.398	0.000	0.000	0.000	0.000
34	A	48	ILE	0	-0.059	-0.024	9.123	0.125	0.125	0.000	0.000	0.000	0.000
35	A	49	LEU	0	-0.052	-0.016	6.883	0.106	0.106	0.000	0.000	0.000	0.000
36	A	50	SER	0	0.017	-0.011	6.734	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	51	ARG	1	0.866	0.892	2.378	-4.252	-2.245	0.769	-0.561	-2.215	0.001
38	A	52	ALA	0	-0.007	-0.007	4.671	-0.165	-0.109	-0.001	-0.004	-0.050	0.000
39	A	53	ASP	-1	-0.793	-0.880	7.693	-0.196	-0.196	0.000	0.000	0.000	0.000
40	A	54	ILE	0	0.019	0.010	3.074	-0.573	-0.076	0.075	-0.113	-0.460	-0.001
41	A	55	LEU	0	-0.031	-0.012	4.399	-0.192	-0.043	-0.001	-0.009	-0.139	0.000
42	A	56	LYS	1	0.966	0.995	6.841	0.096	0.096	0.000	0.000	0.000	0.000
43	A	57	ILE	0	0.020	0.013	9.625	0.012	0.012	0.000	0.000	0.000	0.000
44	A	58	ALA	0	-0.030	-0.032	7.963	0.003	0.003	0.000	0.000	0.000	0.000
45	A	59	SER	0	-0.091	-0.043	9.986	0.015	0.015	0.000	0.000	0.000	0.000
46	A	60	TYR	0	-0.014	-0.001	12.464	0.051	0.051	0.000	0.000	0.000	0.000
47	A	61	ASP	-1	-0.839	-0.940	14.566	-0.254	-0.254	0.000	0.000	0.000	0.000
48	A	62	CYS	0	-0.045	-0.028	15.953	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	63	ALA	0	0.020	0.013	11.462	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	64	ALA	0	0.001	0.016	11.710	-0.048	-0.048	0.000	0.000	0.000	0.000
51	A	65	HIS	0	0.058	0.009	12.758	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	66	ALA	0	0.001	0.007	13.777	0.023	0.023	0.000	0.000	0.000	0.000
53	A	67	LEU	0	-0.014	-0.015	7.890	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	68	GLN	0	0.023	0.001	11.585	-0.076	-0.076	0.000	0.000	0.000	0.000
55	A	69	ALA	0	0.037	0.037	14.009	0.032	0.032	0.000	0.000	0.000	0.000
56	A	70	VAL	0	-0.024	-0.025	11.443	0.045	0.045	0.000	0.000	0.000	0.000
57	A	71	LEU	0	-0.056	-0.032	10.266	0.022	0.022	0.000	0.000	0.000	0.000
58	A	72	ASP	-1	-0.882	-0.925	14.114	-0.331	-0.331	0.000	0.000	0.000	0.000
59	A	73	CYS	0	-0.042	-0.032	17.590	0.038	0.038	0.000	0.000	0.000	0.000
60	A	74	GLY	0	0.031	0.022	15.752	0.024	0.024	0.000	0.000	0.000	0.000
61	A	75	PRO	0	0.073	0.037	15.493	0.036	0.036	0.000	0.000	0.000	0.000
62	A	76	MET	0	-0.082	-0.048	17.871	0.036	0.036	0.000	0.000	0.000	0.000
63	A	77	LEU	0	0.039	0.003	19.783	0.018	0.018	0.000	0.000	0.000	0.000
64	A	78	GLY	0	-0.003	0.012	19.690	0.013	0.013	0.000	0.000	0.000	0.000
65	A	79	LYS	1	0.922	0.951	20.382	0.165	0.165	0.000	0.000	0.000	0.000
66	A	80	ARG	1	0.871	0.962	23.622	0.136	0.136	0.000	0.000	0.000	0.000
67	A	81	GLY	0	0.011	0.009	24.458	0.007	0.007	0.000	0.000	0.000	0.000
68	A	82	PHE	0	-0.006	0.002	21.556	0.008	0.008	0.000	0.000	0.000	0.000
69	A	83	SER	0	0.013	-0.007	20.379	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	84	GLN	0	0.051	0.011	11.816	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	85	SER	0	0.005	-0.012	15.548	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	86	ASP	-1	-0.837	-0.894	17.328	-0.085	-0.085	0.000	0.000	0.000	0.000
73	A	87	ILE	0	0.016	0.010	14.509	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	88	VAL	0	0.008	0.007	12.156	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	89	LYS	1	0.791	0.895	14.762	0.064	0.064	0.000	0.000	0.000	0.000
76	A	90	ILE	0	-0.004	0.015	17.813	0.006	0.006	0.000	0.000	0.000	0.000
77	A	91	ALA	0	0.016	0.018	14.366	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	92	GLY	0	-0.038	-0.034	14.471	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	93	ASN	0	0.032	-0.005	15.087	0.038	0.038	0.000	0.000	0.000	0.000
80	A	94	ILE	0	0.014	0.021	18.159	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	95	GLY	0	-0.013	-0.005	19.991	0.014	0.014	0.000	0.000	0.000	0.000
82	A	96	GLY	0	0.038	0.019	18.148	0.011	0.011	0.000	0.000	0.000	0.000
83	A	97	ALA	0	-0.017	-0.022	17.545	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	98	GLN	0	-0.004	0.006	18.907	0.016	0.016	0.000	0.000	0.000	0.000
85	A	99	ALA	0	0.012	0.003	21.521	0.012	0.012	0.000	0.000	0.000	0.000
86	A	100	LEU	0	0.013	0.018	16.704	0.011	0.011	0.000	0.000	0.000	0.000
87	A	101	GLN	0	-0.013	-0.021	20.715	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	102	ALA	0	-0.019	-0.009	22.824	0.010	0.010	0.000	0.000	0.000	0.000
89	A	103	VAL	0	0.023	0.020	23.041	0.012	0.012	0.000	0.000	0.000	0.000
90	A	104	LEU	0	-0.075	-0.049	22.260	0.012	0.012	0.000	0.000	0.000	0.000
91	A	105	ASP	-1	-0.899	-0.920	25.196	-0.123	-0.123	0.000	0.000	0.000	0.000
92	A	106	LEU	0	-0.014	-0.026	28.157	0.010	0.010	0.000	0.000	0.000	0.000
93	A	107	GLU	-1	-0.840	-0.924	26.216	-0.095	-0.095	0.000	0.000	0.000	0.000
94	A	108	SER	0	-0.017	-0.002	28.830	0.009	0.009	0.000	0.000	0.000	0.000
95	A	109	MET	0	0.002	0.000	32.104	0.007	0.007	0.000	0.000	0.000	0.000
96	A	110	LEU	0	0.081	0.052	30.537	0.005	0.005	0.000	0.000	0.000	0.000
97	A	111	GLY	0	0.060	0.028	32.926	0.004	0.004	0.000	0.000	0.000	0.000
98	A	112	LYS	1	0.828	0.899	33.808	0.079	0.079	0.000	0.000	0.000	0.000
99	A	113	ARG	1	0.827	0.903	36.548	0.064	0.064	0.000	0.000	0.000	0.000
100	A	114	GLY	0	0.017	0.032	37.229	0.002	0.002	0.000	0.000	0.000	0.000
101	A	115	PHE	0	-0.004	0.003	32.634	0.002	0.002	0.000	0.000	0.000	0.000
102	A	116	SER	0	-0.013	-0.020	31.095	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	117	ARG	1	0.848	0.918	26.236	0.080	0.080	0.000	0.000	0.000	0.000
104	A	118	ASP	-1	-0.791	-0.905	26.505	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	119	ASP	-1	-0.840	-0.911	27.564	-0.055	-0.055	0.000	0.000	0.000	0.000
106	A	120	ILE	0	-0.009	-0.005	26.379	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	121	ALA	0	-0.012	-0.015	23.524	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	122	LYS	1	0.805	0.888	24.737	0.044	0.044	0.000	0.000	0.000	0.000
109	A	123	MET	0	-0.046	0.013	27.121	0.000	0.000	0.000	0.000	0.000	0.000
110	A	124	ALA	0	0.020	0.005	23.819	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	125	GLY	0	-0.007	0.006	22.002	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	126	ASN	0	-0.082	-0.038	22.966	0.012	0.012	0.000	0.000	0.000	0.000
113	A	127	ILE	0	0.068	0.028	22.705	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	128	GLY	0	-0.011	-0.015	24.628	0.011	0.011	0.000	0.000	0.000	0.000
115	A	129	GLY	0	-0.007	-0.003	25.316	0.003	0.003	0.000	0.000	0.000	0.000
116	A	130	ALA	0	0.021	0.014	25.352	0.003	0.003	0.000	0.000	0.000	0.000
117	A	131	GLN	0	0.010	-0.010	27.039	0.011	0.011	0.000	0.000	0.000	0.000
118	A	132	THR	0	-0.031	-0.009	29.380	0.006	0.006	0.000	0.000	0.000	0.000
119	A	133	LEU	0	0.035	0.030	26.350	0.007	0.007	0.000	0.000	0.000	0.000
120	A	134	GLN	0	-0.004	-0.015	30.761	0.006	0.006	0.000	0.000	0.000	0.000
121	A	135	ALA	0	0.019	0.029	33.265	0.004	0.004	0.000	0.000	0.000	0.000
122	A	136	VAL	0	-0.023	-0.028	33.448	0.006	0.006	0.000	0.000	0.000	0.000
123	A	137	LEU	0	-0.062	-0.036	33.653	0.004	0.004	0.000	0.000	0.000	0.000
124	A	138	ASP	-1	-0.860	-0.917	36.464	-0.071	-0.071	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.100	-0.046	39.032	0.005	0.005	0.000	0.000	0.000	0.000
126	A	140	GLU	-1	-0.814	-0.904	38.702	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	141	SER	0	0.015	-0.006	40.644	0.003	0.003	0.000	0.000	0.000	0.000
128	A	142	ALA	0	0.049	0.008	43.636	0.003	0.003	0.000	0.000	0.000	0.000
129	A	143	PHE	0	-0.002	-0.012	40.625	0.002	0.002	0.000	0.000	0.000	0.000
130	A	144	ARG	1	0.886	0.963	43.905	0.041	0.041	0.000	0.000	0.000	0.000
131	A	145	GLU	-1	-0.896	-0.922	45.659	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	146	ARG	1	0.767	0.859	46.732	0.039	0.039	0.000	0.000	0.000	0.000
133	A	147	GLY	0	-0.067	-0.031	48.615	0.001	0.001	0.000	0.000	0.000	0.000
134	A	148	PHE	0	-0.071	-0.041	42.849	0.001	0.001	0.000	0.000	0.000	0.000
135	A	149	SER	0	0.002	-0.010	41.929	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	150	GLN	0	0.013	-0.018	37.565	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	151	ALA	0	0.020	-0.001	37.236	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	152	ASP	-1	-0.875	-0.911	37.074	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	153	ILE	0	0.016	0.002	35.750	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	154	VAL	0	0.002	0.011	31.678	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	155	LYS	1	0.927	0.961	32.893	0.032	0.032	0.000	0.000	0.000	0.000
142	A	156	ILE	0	-0.021	-0.016	33.716	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	ALA	0	-0.008	0.004	32.254	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	158	GLY	0	0.004	0.032	29.218	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	159	ASN	0	-0.057	-0.042	28.675	0.006	0.006	0.000	0.000	0.000	0.000
146	A	160	ASN	0	-0.003	-0.014	25.382	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	161	GLY	0	0.044	0.027	28.220	0.005	0.005	0.000	0.000	0.000	0.000
148	A	162	GLY	0	0.039	0.010	30.426	0.005	0.005	0.000	0.000	0.000	0.000
149	A	163	ALA	0	0.059	0.028	32.548	0.004	0.004	0.000	0.000	0.000	0.000
150	A	164	GLN	0	-0.003	-0.003	34.327	0.007	0.007	0.000	0.000	0.000	0.000
151	A	165	ALA	0	-0.006	0.013	35.507	0.004	0.004	0.000	0.000	0.000	0.000
152	A	166	LEU	0	0.010	0.000	35.149	0.004	0.004	0.000	0.000	0.000	0.000
153	A	167	TYR	0	-0.002	-0.013	37.617	0.004	0.004	0.000	0.000	0.000	0.000
154	A	168	SER	0	-0.004	0.006	39.908	0.002	0.002	0.000	0.000	0.000	0.000
155	A	169	VAL	0	0.004	-0.009	40.530	0.003	0.003	0.000	0.000	0.000	0.000
156	A	170	LEU	0	-0.050	-0.024	42.832	0.003	0.003	0.000	0.000	0.000	0.000
157	A	171	ASP	-1	-0.884	-0.936	44.834	-0.043	-0.043	0.000	0.000	0.000	0.000
158	A	172	VAL	0	0.017	0.005	44.752	0.002	0.002	0.000	0.000	0.000	0.000
159	A	173	GLU	-1	-0.865	-0.924	46.468	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	174	PRO	0	0.029	0.026	48.219	0.002	0.002	0.000	0.000	0.000	0.000
161	A	175	THR	0	-0.036	-0.029	51.362	0.002	0.002	0.000	0.000	0.000	0.000
162	A	176	LEU	0	-0.017	-0.018	47.480	0.002	0.002	0.000	0.000	0.000	0.000
163	A	177	GLY	0	0.061	0.047	51.470	0.001	0.001	0.000	0.000	0.000	0.000
164	A	178	LYS	1	0.874	0.941	52.119	0.027	0.027	0.000	0.000	0.000	0.000
165	A	179	ARG	1	0.917	0.956	53.532	0.027	0.027	0.000	0.000	0.000	0.000
166	A	180	GLY	0	0.016	0.015	54.281	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	PHE	0	-0.023	-0.008	48.880	0.001	0.001	0.000	0.000	0.000	0.000
168	A	182	SER	0	0.048	0.037	48.377	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	183	ARG	1	1.053	1.019	45.906	0.029	0.029	0.000	0.000	0.000	0.000
170	A	184	ALA	0	-0.011	-0.009	44.114	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	185	ASP	-1	-0.855	-0.934	44.738	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	186	ILE	0	0.028	0.004	43.463	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	187	VAL	0	-0.002	0.015	39.211	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	188	LYS	1	0.806	0.897	39.269	0.021	0.021	0.000	0.000	0.000	0.000
175	A	189	ILE	0	-0.017	-0.011	39.102	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	190	ALA	0	0.017	0.010	38.431	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	191	GLY	0	-0.011	0.023	35.381	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	192	ASN	0	-0.028	-0.028	33.192	0.003	0.003	0.000	0.000	0.000	0.000
179	A	193	THR	0	0.019	0.014	29.312	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	194	GLY	0	-0.025	-0.007	31.829	0.003	0.003	0.000	0.000	0.000	0.000
181	A	195	GLY	0	0.071	0.029	34.500	0.004	0.004	0.000	0.000	0.000	0.000
182	A	196	ALA	0	0.022	0.007	37.044	0.003	0.003	0.000	0.000	0.000	0.000
183	A	197	GLN	0	0.014	0.008	37.638	0.004	0.004	0.000	0.000	0.000	0.000
184	A	198	ALA	0	0.011	0.017	39.193	0.003	0.003	0.000	0.000	0.000	0.000
185	A	199	LEU	0	0.002	0.000	40.770	0.003	0.003	0.000	0.000	0.000	0.000
186	A	200	HIS	0	0.021	-0.001	43.008	0.002	0.002	0.000	0.000	0.000	0.000
187	A	201	THR	0	-0.038	-0.008	43.071	0.001	0.001	0.000	0.000	0.000	0.000
188	A	202	VAL	0	0.000	-0.008	45.045	0.002	0.002	0.000	0.000	0.000	0.000
189	A	203	LEU	0	-0.057	-0.019	47.321	0.002	0.002	0.000	0.000	0.000	0.000
190	A	204	ASP	-1	-0.841	-0.911	48.900	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	205	LEU	0	-0.052	-0.041	47.576	0.001	0.001	0.000	0.000	0.000	0.000
192	A	206	GLU	-1	-0.857	-0.934	50.517	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	207	PRO	0	0.026	0.006	52.026	0.002	0.002	0.000	0.000	0.000	0.000
194	A	208	ALA	0	-0.003	-0.008	53.792	0.001	0.001	0.000	0.000	0.000	0.000
195	A	209	LEU	0	0.024	0.017	49.410	0.001	0.001	0.000	0.000	0.000	0.000
196	A	210	GLY	0	0.046	0.028	53.986	0.001	0.001	0.000	0.000	0.000	0.000
197	A	211	LYS	1	0.842	0.923	56.501	0.022	0.022	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.918	0.966	54.207	0.021	0.021	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.005	0.025	57.124	0.001	0.001	0.000	0.000	0.000	0.000
200	A	214	PHE	0	-0.036	-0.003	51.811	0.001	0.001	0.000	0.000	0.000	0.000
201	A	215	SER	0	-0.017	-0.035	52.556	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	216	ARG	1	0.860	0.905	51.982	0.022	0.022	0.000	0.000	0.000	0.000
203	A	217	ILE	0	0.024	0.011	48.462	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	218	ASP	-1	-0.831	-0.888	47.839	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	219	ILE	0	0.022	0.015	47.160	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	220	VAL	0	-0.021	-0.006	44.283	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	221	LYS	1	0.835	0.908	43.213	0.013	0.013	0.000	0.000	0.000	0.000
208	A	222	ILE	0	-0.037	-0.013	42.227	0.000	0.000	0.000	0.000	0.000	0.000
209	A	223	ALA	0	0.012	0.012	41.983	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	224	ALA	0	-0.050	-0.008	39.670	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	225	ASN	0	-0.040	-0.021	36.474	0.002	0.002	0.000	0.000	0.000	0.000
212	A	226	ASN	0	0.056	0.007	31.159	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	227	GLY	0	0.011	0.006	34.521	0.002	0.002	0.000	0.000	0.000	0.000
214	A	228	GLY	0	0.055	0.034	36.636	0.003	0.003	0.000	0.000	0.000	0.000
215	A	229	ALA	0	0.029	0.003	39.669	0.002	0.002	0.000	0.000	0.000	0.000
216	A	230	GLN	0	0.017	0.011	38.428	0.003	0.003	0.000	0.000	0.000	0.000
217	A	231	ALA	0	-0.018	-0.006	40.896	0.002	0.002	0.000	0.000	0.000	0.000
218	A	232	LEU	0	-0.005	-0.011	42.557	0.002	0.002	0.000	0.000	0.000	0.000
219	A	233	HIS	0	0.001	-0.001	44.360	0.002	0.002	0.000	0.000	0.000	0.000
220	A	234	ALA	0	0.055	0.031	44.265	0.002	0.002	0.000	0.000	0.000	0.000
221	A	235	VAL	0	-0.035	-0.011	46.310	0.002	0.002	0.000	0.000	0.000	0.000
222	A	236	LEU	0	-0.071	-0.054	48.923	0.002	0.002	0.000	0.000	0.000	0.000
223	A	237	ASP	-1	-0.881	-0.922	47.834	-0.028	-0.028	0.000	0.000	0.000	0.000
224	A	238	LEU	0	-0.009	-0.008	46.291	0.001	0.001	0.000	0.000	0.000	0.000
225	A	239	GLY	0	0.003	0.003	50.676	0.001	0.001	0.000	0.000	0.000	0.000
226	A	240	PRO	0	-0.036	-0.039	52.289	0.001	0.001	0.000	0.000	0.000	0.000
227	A	241	THR	0	0.072	0.036	53.486	0.001	0.001	0.000	0.000	0.000	0.000
228	A	242	LEU	0	0.017	0.014	48.647	0.001	0.001	0.000	0.000	0.000	0.000
229	A	243	ARG	1	0.894	0.945	53.318	0.014	0.014	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.944	-0.958	56.317	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	245	CYS	0	-0.017	-0.003	54.550	0.000	0.000	0.000	0.000	0.000	0.000
232	A	246	GLY	0	-0.021	0.005	56.613	0.001	0.001	0.000	0.000	0.000	0.000
233	A	247	PHE	0	-0.061	-0.019	50.841	0.001	0.001	0.000	0.000	0.000	0.000
234	A	248	SER	0	0.011	-0.004	54.249	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	249	GLN	0	0.037	-0.008	53.204	0.000	0.000	0.000	0.000	0.000	0.000
236	A	250	ALA	0	-0.012	-0.001	52.221	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	251	THR	0	-0.021	-0.038	49.671	0.000	0.000	0.000	0.000	0.000	0.000
238	A	252	ILE	0	0.030	0.026	48.551	0.000	0.000	0.000	0.000	0.000	0.000
239	A	253	ALA	0	0.022	0.010	47.526	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	254	LYS	1	0.926	0.958	45.325	0.007	0.007	0.000	0.000	0.000	0.000
241	A	255	ILE	0	-0.007	-0.002	43.678	0.000	0.000	0.000	0.000	0.000	0.000
242	A	256	ALA	0	0.012	0.002	42.429	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	257	GLY	0	-0.007	0.008	42.342	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	258	ASN	0	-0.032	0.002	38.170	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	ILE	0	0.053	0.015	32.302	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	260	GLY	0	0.026	0.012	36.089	0.001	0.001	0.000	0.000	0.000	0.000
247	A	261	GLY	0	0.023	0.027	37.293	0.002	0.002	0.000	0.000	0.000	0.000
248	A	262	ALA	0	0.013	-0.007	40.221	0.002	0.002	0.000	0.000	0.000	0.000
249	A	263	GLN	0	-0.011	-0.009	37.123	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	264	ALA	0	-0.032	-0.017	40.072	0.002	0.002	0.000	0.000	0.000	0.000
251	A	265	LEU	0	-0.013	-0.013	41.721	0.002	0.002	0.000	0.000	0.000	0.000
252	A	266	GLN	0	0.001	-0.016	43.048	0.001	0.001	0.000	0.000	0.000	0.000
253	A	267	MET	0	0.024	0.013	40.354	0.000	0.000	0.000	0.000	0.000	0.000
254	A	268	VAL	0	-0.036	-0.017	43.761	0.002	0.002	0.000	0.000	0.000	0.000
255	A	269	LEU	0	-0.023	-0.001	46.710	0.002	0.002	0.000	0.000	0.000	0.000
256	A	270	ASP	-1	-0.844	-0.905	45.171	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	271	LEU	0	-0.004	-0.002	42.561	0.001	0.001	0.000	0.000	0.000	0.000
258	A	272	GLY	0	-0.001	0.004	47.201	0.002	0.002	0.000	0.000	0.000	0.000
259	A	273	PRO	0	0.001	-0.004	49.720	0.002	0.002	0.000	0.000	0.000	0.000
260	A	274	ALA	0	-0.003	0.003	49.024	0.001	0.001	0.000	0.000	0.000	0.000
261	A	275	LEU	0	0.015	-0.001	45.367	0.002	0.002	0.000	0.000	0.000	0.000
262	A	276	GLY	0	-0.022	-0.011	49.776	0.001	0.001	0.000	0.000	0.000	0.000
263	A	277	LYS	1	0.899	0.946	52.920	0.004	0.004	0.000	0.000	0.000	0.000
264	A	278	ARG	1	0.817	0.892	48.588	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	279	GLY	0	0.005	0.015	52.107	0.001	0.001	0.000	0.000	0.000	0.000
266	A	280	PHE	0	-0.015	0.002	46.381	0.000	0.000	0.000	0.000	0.000	0.000
267	A	281	SER	0	0.066	0.038	51.234	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	282	GLN	0	0.069	0.004	51.233	0.000	0.000	0.000	0.000	0.000	0.000
269	A	283	ALA	0	-0.008	-0.001	50.903	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	284	THR	0	-0.049	-0.036	47.597	0.000	0.000	0.000	0.000	0.000	0.000
271	A	285	ILE	0	0.047	0.017	46.667	0.000	0.000	0.000	0.000	0.000	0.000
272	A	286	ALA	0	0.031	0.018	45.671	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	287	LYS	1	0.878	0.936	44.922	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	288	ILE	0	-0.026	-0.004	41.217	0.001	0.001	0.000	0.000	0.000	0.000
275	A	289	ALA	0	-0.006	0.005	41.105	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	290	GLY	0	-0.007	-0.003	42.165	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	291	ASN	0	-0.040	-0.010	37.688	0.001	0.001	0.000	0.000	0.000	0.000
278	A	292	ILE	0	0.060	0.030	32.722	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	293	GLY	0	-0.018	-0.007	34.403	0.002	0.002	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.027	0.024	35.250	0.002	0.002	0.000	0.000	0.000	0.000
281	A	295	ALA	0	0.026	0.001	37.437	0.001	0.001	0.000	0.000	0.000	0.000
282	A	296	GLN	0	-0.009	-0.012	33.097	0.002	0.002	0.000	0.000	0.000	0.000
283	A	297	ALA	0	-0.020	0.005	36.371	0.002	0.002	0.000	0.000	0.000	0.000
284	A	298	LEU	0	0.001	0.003	38.199	0.002	0.002	0.000	0.000	0.000	0.000
285	A	299	GLN	0	-0.007	-0.021	38.219	0.000	0.000	0.000	0.000	0.000	0.000
286	A	300	THR	0	-0.023	-0.019	36.033	0.001	0.001	0.000	0.000	0.000	0.000
287	A	301	VAL	0	-0.028	-0.036	38.559	0.002	0.002	0.000	0.000	0.000	0.000
288	A	302	LEU	0	-0.036	-0.022	41.700	0.002	0.002	0.000	0.000	0.000	0.000
289	A	303	ASP	-1	-0.845	-0.887	39.575	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	304	LEU	0	-0.056	-0.041	36.757	0.002	0.002	0.000	0.000	0.000	0.000
291	A	305	GLU	-1	-0.821	-0.888	41.020	0.006	0.006	0.000	0.000	0.000	0.000
292	A	306	PRO	0	0.062	0.053	43.599	0.002	0.002	0.000	0.000	0.000	0.000
293	A	307	ALA	0	0.061	0.021	40.906	0.002	0.002	0.000	0.000	0.000	0.000
294	A	308	LEU	0	-0.040	-0.018	39.109	0.003	0.003	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.059	-0.046	43.129	0.001	0.001	0.000	0.000	0.000	0.000
296	A	310	GLU	-1	-0.972	-0.960	45.670	0.015	0.015	0.000	0.000	0.000	0.000
297	A	311	ARG	1	0.856	0.929	37.953	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	312	GLY	0	-0.002	0.004	44.821	0.002	0.002	0.000	0.000	0.000	0.000
299	A	313	PHE	0	-0.057	-0.015	40.275	0.000	0.000	0.000	0.000	0.000	0.000
300	A	314	SER	0	0.092	0.045	45.922	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	315	GLN	0	0.054	0.004	47.197	0.000	0.000	0.000	0.000	0.000	0.000
302	A	316	ALA	0	0.018	0.011	47.853	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	317	THR	0	-0.042	-0.033	43.981	0.001	0.001	0.000	0.000	0.000	0.000
304	A	318	ILE	0	-0.009	-0.011	42.463	0.001	0.001	0.000	0.000	0.000	0.000
305	A	319	ALA	0	0.041	0.016	42.391	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.786	0.903	40.771	-0.018	-0.018	0.000	0.000	0.000	0.000
307	A	321	MET	0	-0.029	-0.014	38.411	0.000	0.000	0.000	0.000	0.000	0.000
308	A	322	ALA	0	0.029	0.024	37.942	0.000	0.000	0.000	0.000	0.000	0.000
309	A	323	GLY	0	-0.019	0.002	39.305	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	324	ASN	0	-0.081	-0.042	36.404	0.002	0.002	0.000	0.000	0.000	0.000
311	A	325	ASN	0	0.036	-0.012	33.115	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	326	GLY	0	-0.009	-0.008	31.695	0.003	0.003	0.000	0.000	0.000	0.000
313	A	327	GLY	0	0.064	0.035	32.657	0.004	0.004	0.000	0.000	0.000	0.000
314	A	328	ALA	0	-0.006	-0.003	33.596	0.002	0.002	0.000	0.000	0.000	0.000
315	A	329	GLN	0	0.018	0.004	29.089	0.004	0.004	0.000	0.000	0.000	0.000
316	A	330	ALA	0	-0.038	-0.007	31.783	0.005	0.005	0.000	0.000	0.000	0.000
317	A	331	LEU	0	0.007	-0.007	33.952	0.004	0.004	0.000	0.000	0.000	0.000
318	A	332	GLN	0	0.087	0.042	32.276	0.004	0.004	0.000	0.000	0.000	0.000
319	A	333	THR	0	-0.017	-0.012	29.788	0.004	0.004	0.000	0.000	0.000	0.000
320	A	334	VAL	0	-0.017	-0.020	31.962	0.005	0.005	0.000	0.000	0.000	0.000
321	A	335	LEU	0	-0.009	0.013	35.248	0.002	0.002	0.000	0.000	0.000	0.000
322	A	336	ASP	-1	-0.897	-0.947	31.710	0.028	0.028	0.000	0.000	0.000	0.000
323	A	337	LEU	0	-0.066	-0.044	29.091	0.005	0.005	0.000	0.000	0.000	0.000
324	A	338	GLU	-1	-0.834	-0.905	33.612	0.036	0.036	0.000	0.000	0.000	0.000
325	A	339	PRO	0	0.006	0.005	36.028	0.002	0.002	0.000	0.000	0.000	0.000
326	A	340	ALA	0	0.074	0.027	33.117	0.002	0.002	0.000	0.000	0.000	0.000
327	A	341	LEU	0	0.006	-0.010	32.946	0.003	0.003	0.000	0.000	0.000	0.000
328	A	342	ARG	1	0.791	0.880	36.135	-0.031	-0.031	0.000	0.000	0.000	0.000
329	A	343	LYS	1	0.839	0.933	37.585	-0.044	-0.044	0.000	0.000	0.000	0.000
330	A	344	ARG	1	0.883	0.980	30.155	-0.078	-0.078	0.000	0.000	0.000	0.000
331	A	345	ASP	-1	-0.791	-0.887	37.904	0.057	0.057	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.023	-0.012	35.229	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	347	ARG	1	0.906	0.937	40.386	-0.038	-0.038	0.000	0.000	0.000	0.000
334	A	348	GLN	0	0.051	0.010	42.316	0.001	0.001	0.000	0.000	0.000	0.000
335	A	349	ALA	0	0.022	0.002	42.616	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	350	ASP	-1	-0.825	-0.903	40.114	0.035	0.035	0.000	0.000	0.000	0.000
337	A	351	ILE	0	0.056	0.025	37.231	0.000	0.000	0.000	0.000	0.000	0.000
338	A	352	ILE	0	0.034	0.014	38.103	0.000	0.000	0.000	0.000	0.000	0.000
339	A	353	LYS	1	0.842	0.921	39.847	-0.033	-0.033	0.000	0.000	0.000	0.000
340	A	354	ILE	0	-0.027	-0.008	33.720	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	355	ALA	0	0.040	0.018	34.340	0.001	0.001	0.000	0.000	0.000	0.000
342	A	356	GLY	0	-0.040	-0.009	35.918	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	357	ASN	0	-0.004	-0.005	35.208	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	358	ASP	-1	-0.753	-0.861	32.985	0.003	0.003	0.000	0.000	0.000	0.000
345	A	359	GLY	0	-0.008	-0.003	29.992	0.003	0.003	0.000	0.000	0.000	0.000
346	A	360	GLY	0	0.046	0.023	30.301	0.005	0.005	0.000	0.000	0.000	0.000
347	A	361	ALA	0	0.013	0.001	29.161	0.005	0.005	0.000	0.000	0.000	0.000
348	A	362	GLN	0	0.001	-0.005	23.943	0.007	0.007	0.000	0.000	0.000	0.000
349	A	363	ALA	0	-0.003	0.005	27.587	0.009	0.009	0.000	0.000	0.000	0.000
350	A	364	LEU	0	0.021	-0.001	30.059	0.006	0.006	0.000	0.000	0.000	0.000
351	A	365	GLN	0	0.022	0.011	25.248	0.008	0.008	0.000	0.000	0.000	0.000
352	A	366	ALA	0	0.049	0.031	25.902	0.010	0.010	0.000	0.000	0.000	0.000
353	A	367	VAL	0	-0.020	-0.011	26.904	0.006	0.006	0.000	0.000	0.000	0.000
354	A	368	ILE	0	-0.072	-0.047	27.696	0.004	0.004	0.000	0.000	0.000	0.000
355	A	369	GLU	-1	-0.922	-0.953	21.471	0.138	0.138	0.000	0.000	0.000	0.000
356	A	370	HIS	1	0.875	0.932	22.082	-0.119	-0.119	0.000	0.000	0.000	0.000
357	A	371	GLY	0	0.042	0.031	27.120	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	372	PRO	0	-0.041	-0.042	29.102	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	373	THR	0	0.051	0.025	25.590	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	374	LEU	0	0.017	0.017	28.872	0.000	0.000	0.000	0.000	0.000	0.000
361	A	375	ARG	1	0.821	0.890	31.153	-0.074	-0.074	0.000	0.000	0.000	0.000
362	A	376	GLN	0	-0.041	-0.009	28.608	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	377	HIS	0	0.033	0.012	27.362	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	378	GLY	0	0.028	0.035	32.752	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	379	PHE	0	-0.060	-0.010	32.044	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	380	ASN	0	0.026	-0.002	36.560	0.000	0.000	0.000	0.000	0.000	0.000
367	A	381	LEU	0	0.062	0.011	37.645	0.001	0.001	0.000	0.000	0.000	0.000
368	A	382	ALA	0	-0.030	-0.016	38.728	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.809	-0.906	37.349	0.047	0.047	0.000	0.000	0.000	0.000
370	A	384	ILE	0	0.036	0.018	32.874	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	385	VAL	0	-0.024	-0.013	34.893	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	386	LYS	1	0.814	0.909	37.458	-0.045	-0.045	0.000	0.000	0.000	0.000
373	A	387	MET	0	-0.018	0.001	32.916	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	388	ALA	0	0.040	0.020	32.686	0.000	0.000	0.000	0.000	0.000	0.000
375	A	389	GLY	0	-0.060	-0.012	33.650	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	390	ASN	0	-0.037	-0.028	34.543	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	391	ILE	0	0.050	0.016	32.318	0.002	0.002	0.000	0.000	0.000	0.000
378	A	392	GLY	0	-0.016	-0.005	29.287	0.001	0.001	0.000	0.000	0.000	0.000
379	A	393	GLY	0	0.057	0.028	29.750	0.004	0.004	0.000	0.000	0.000	0.000
380	A	394	ALA	0	-0.013	-0.014	25.798	0.005	0.005	0.000	0.000	0.000	0.000
381	A	395	GLN	0	0.000	-0.010	22.305	0.012	0.012	0.000	0.000	0.000	0.000
382	A	396	ALA	0	-0.017	0.011	26.170	0.005	0.005	0.000	0.000	0.000	0.000
383	A	397	LEU	0	0.009	-0.011	27.993	0.003	0.003	0.000	0.000	0.000	0.000
384	A	398	GLN	0	-0.052	-0.033	21.034	0.004	0.004	0.000	0.000	0.000	0.000
385	A	399	ALA	0	0.032	0.017	24.264	0.008	0.008	0.000	0.000	0.000	0.000
386	A	400	VAL	0	-0.005	-0.010	25.825	0.001	0.001	0.000	0.000	0.000	0.000
387	A	401	LEU	0	-0.042	-0.025	24.412	0.001	0.001	0.000	0.000	0.000	0.000
388	A	402	ASP	-1	-0.875	-0.920	21.508	0.151	0.151	0.000	0.000	0.000	0.000
389	A	403	LEU	0	-0.013	-0.009	23.754	0.001	0.001	0.000	0.000	0.000	0.000
390	A	404	LYS	1	0.736	0.881	26.787	-0.094	-0.094	0.000	0.000	0.000	0.000
391	A	405	PRO	0	0.023	0.002	26.280	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	406	VAL	0	0.075	0.044	26.540	-0.006	-0.006	0.000	0.000	0.000	0.000
393	A	407	LEU	0	-0.006	-0.002	29.615	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	408	ASP	-1	-0.808	-0.900	32.438	0.078	0.078	0.000	0.000	0.000	0.000
395	A	409	GLU	-1	-0.946	-0.969	29.801	0.089	0.089	0.000	0.000	0.000	0.000
396	A	410	HIS	0	-0.081	-0.042	31.083	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	411	GLY	0	0.017	0.020	35.631	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	412	PHE	0	-0.046	-0.026	35.045	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	413	SER	0	-0.015	-0.033	37.729	0.003	0.003	0.000	0.000	0.000	0.000
400	A	414	GLN	0	0.053	0.018	36.844	0.003	0.003	0.000	0.000	0.000	0.000
401	A	415	PRO	0	-0.031	-0.026	38.220	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	416	ASP	-1	-0.782	-0.885	39.751	0.038	0.038	0.000	0.000	0.000	0.000
403	A	417	ILE	0	0.079	0.057	33.385	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	418	VAL	0	-0.062	-0.043	35.796	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	419	LYS	1	0.804	0.905	37.349	-0.038	-0.038	0.000	0.000	0.000	0.000
406	A	420	MET	0	-0.004	0.012	35.379	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	421	ALA	0	-0.009	-0.002	32.824	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	422	GLY	0	-0.035	-0.014	34.154	0.000	0.000	0.000	0.000	0.000	0.000
409	A	423	ASN	0	-0.041	-0.003	36.516	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	424	ILE	0	0.055	0.005	34.202	0.002	0.002	0.000	0.000	0.000	0.000
411	A	425	GLY	0	-0.031	-0.009	31.374	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	426	GLY	0	0.066	0.046	32.213	0.000	0.000	0.000	0.000	0.000	0.000
413	A	427	ALA	0	-0.028	-0.025	26.862	0.003	0.003	0.000	0.000	0.000	0.000
414	A	428	GLN	0	-0.017	-0.014	26.148	0.002	0.002	0.000	0.000	0.000	0.000
415	A	429	ALA	0	-0.022	-0.001	29.819	0.000	0.000	0.000	0.000	0.000	0.000
416	A	430	LEU	0	0.033	0.003	29.693	0.000	0.000	0.000	0.000	0.000	0.000
417	A	431	GLN	0	0.067	0.027	24.322	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	432	ALA	0	-0.016	0.002	28.946	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	433	VAL	0	-0.006	-0.001	32.017	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	434	LEU	0	-0.033	-0.003	28.314	0.001	0.001	0.000	0.000	0.000	0.000
421	A	435	SER	0	-0.040	-0.029	29.027	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	436	LEU	0	-0.031	-0.002	31.059	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	437	GLY	0	0.025	-0.009	34.730	0.003	0.003	0.000	0.000	0.000	0.000
424	A	438	PRO	0	-0.045	-0.034	33.869	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	439	ALA	0	0.079	0.054	36.831	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	440	LEU	0	-0.037	-0.020	38.585	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	441	ARG	1	0.922	0.959	37.600	-0.040	-0.040	0.000	0.000	0.000	0.000
428	A	442	GLU	-1	-0.889	-0.945	40.076	0.026	0.026	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.803	0.918	41.072	-0.013	-0.013	0.000	0.000	0.000	0.000
430	A	444	GLY	0	0.039	0.037	45.455	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	445	PHE	0	-0.061	-0.017	44.076	0.000	0.000	0.000	0.000	0.000	0.000
432	A	446	SER	0	0.032	0.012	45.171	0.003	0.003	0.000	0.000	0.000	0.000
433	A	447	GLN	0	0.058	0.031	39.408	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	448	PRO	0	-0.015	-0.021	42.814	0.000	0.000	0.000	0.000	0.000	0.000
435	A	449	ASP	-1	-0.812	-0.924	44.893	0.021	0.021	0.000	0.000	0.000	0.000
436	A	450	ILE	0	0.049	0.026	39.062	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	451	VAL	0	-0.066	-0.031	40.048	0.000	0.000	0.000	0.000	0.000	0.000
438	A	452	LYS	1	0.816	0.912	41.314	-0.022	-0.022	0.000	0.000	0.000	0.000
439	A	453	ILE	0	-0.024	0.003	40.520	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.020	0.004	36.771	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	455	GLY	0	-0.015	0.006	37.845	0.002	0.002	0.000	0.000	0.000	0.000
442	A	456	ASN	0	-0.050	-0.021	40.065	0.000	0.000	0.000	0.000	0.000	0.000
443	A	457	THR	0	0.066	0.009	37.495	0.001	0.001	0.000	0.000	0.000	0.000
444	A	458	GLY	0	-0.025	0.002	36.454	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	459	GLY	0	0.060	0.033	37.435	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	460	ALA	0	0.005	-0.012	32.717	0.000	0.000	0.000	0.000	0.000	0.000
447	A	461	GLN	0	-0.019	-0.007	34.714	0.000	0.000	0.000	0.000	0.000	0.000
448	A	462	ALA	0	-0.019	-0.012	36.664	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	463	LEU	0	0.030	0.020	35.753	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	464	GLN	0	-0.024	-0.019	35.015	0.002	0.002	0.000	0.000	0.000	0.000
451	A	465	ALA	0	0.007	-0.001	37.536	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	466	VAL	0	0.000	-0.009	40.925	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	467	LEU	0	-0.016	0.005	37.437	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	468	ASP	-1	-0.880	-0.935	38.910	0.001	0.001	0.000	0.000	0.000	0.000
455	A	469	LEU	0	-0.036	-0.022	41.709	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	470	GLU	-1	-0.852	-0.939	44.818	0.011	0.011	0.000	0.000	0.000	0.000
457	A	471	LEU	0	0.008	0.010	45.417	0.000	0.000	0.000	0.000	0.000	0.000
458	A	472	THR	0	0.060	0.022	47.276	0.000	0.000	0.000	0.000	0.000	0.000
459	A	473	LEU	0	-0.051	-0.022	48.962	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	474	VAL	0	-0.027	-0.021	50.867	0.000	0.000	0.000	0.000	0.000	0.000
461	A	475	GLU	-1	-0.934	-0.963	52.557	0.002	0.002	0.000	0.000	0.000	0.000
462	A	476	HIS	0	-0.100	-0.051	53.685	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	477	GLY	0	-0.028	0.001	55.719	0.000	0.000	0.000	0.000	0.000	0.000
464	A	478	PHE	0	-0.066	-0.038	53.493	0.000	0.000	0.000	0.000	0.000	0.000
465	A	479	SER	0	-0.004	-0.043	53.678	0.001	0.001	0.000	0.000	0.000	0.000
466	A	480	GLN	0	0.042	-0.008	48.154	0.001	0.001	0.000	0.000	0.000	0.000
467	A	481	PRO	0	0.036	0.023	50.180	0.001	0.001	0.000	0.000	0.000	0.000
468	A	482	ASP	-1	-0.898	-0.948	51.966	0.009	0.009	0.000	0.000	0.000	0.000
469	A	483	ILE	0	0.066	0.047	46.869	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	484	VAL	0	-0.057	-0.032	46.745	0.000	0.000	0.000	0.000	0.000	0.000
471	A	485	ARG	1	0.904	0.972	48.050	-0.010	-0.010	0.000	0.000	0.000	0.000
472	A	486	ILE	0	0.039	0.006	48.233	0.000	0.000	0.000	0.000	0.000	0.000
473	A	487	THR	0	-0.032	-0.017	44.016	0.000	0.000	0.000	0.000	0.000	0.000
474	A	488	GLY	0	-0.010	0.004	44.805	0.001	0.001	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.093	-0.045	46.271	0.002	0.002	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.903	0.939	44.406	-0.018	-0.018	0.000	0.000	0.000	0.000
477	A	491	GLY	0	0.035	0.044	45.140	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	492	GLY	0	-0.020	-0.016	43.048	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	493	ALA	0	0.056	0.016	40.301	0.000	0.000	0.000	0.000	0.000	0.000
480	A	494	GLN	0	0.012	0.000	40.102	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	495	ALA	0	0.026	0.015	44.134	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	496	LEU	0	0.030	0.031	44.136	0.000	0.000	0.000	0.000	0.000	0.000
483	A	497	GLN	0	-0.017	-0.017	41.791	0.000	0.000	0.000	0.000	0.000	0.000
484	A	498	ALA	0	-0.017	-0.011	46.324	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	499	VAL	0	0.016	-0.007	49.257	0.000	0.000	0.000	0.000	0.000	0.000
486	A	500	LEU	0	-0.003	0.009	48.446	0.000	0.000	0.000	0.000	0.000	0.000
487	A	501	ALA	0	-0.016	-0.007	49.411	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	502	LEU	0	-0.019	-0.011	51.439	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	503	GLU	-1	-0.808	-0.884	54.315	0.000	0.000	0.000	0.000	0.000	0.000
490	A	504	LEU	0	0.056	0.031	56.043	0.000	0.000	0.000	0.000	0.000	0.000
491	A	505	THR	0	0.050	0.027	57.036	0.000	0.000	0.000	0.000	0.000	0.000
492	A	506	LEU	0	-0.038	-0.030	56.299	0.000	0.000	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.796	0.890	57.905	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	508	GLU	-1	-0.944	-0.961	62.167	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	509	ARG	1	0.738	0.841	61.634	0.004	0.004	0.000	0.000	0.000	0.000
496	A	510	GLY	0	0.016	0.017	64.952	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	-0.047	-0.013	61.761	0.001	0.001	0.000	0.000	0.000	0.000
498	A	512	SER	0	-0.010	-0.033	63.339	0.000	0.000	0.000	0.000	0.000	0.000
499	A	513	GLN	0	0.044	0.028	56.872	0.000	0.000	0.000	0.000	0.000	0.000
500	A	514	PRO	0	0.006	-0.005	58.734	0.000	0.000	0.000	0.000	0.000	0.000
501	A	515	ASP	-1	-0.816	-0.877	59.628	0.004	0.004	0.000	0.000	0.000	0.000
502	A	516	ILE	0	0.017	-0.003	55.524	0.000	0.000	0.000	0.000	0.000	0.000
503	A	517	VAL	0	-0.034	-0.016	54.507	0.000	0.000	0.000	0.000	0.000	0.000
504	A	518	LYS	1	0.759	0.910	54.812	-0.005	-0.005	0.000	0.000	0.000	0.000
505	A	519	ILE	0	-0.017	-0.012	55.176	0.000	0.000	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.038	0.031	51.390	0.000	0.000	0.000	0.000	0.000	0.000
507	A	521	GLY	0	-0.038	0.001	50.933	0.001	0.001	0.000	0.000	0.000	0.000
508	A	522	ASN	0	-0.056	-0.057	50.917	0.001	0.001	0.000	0.000	0.000	0.000
509	A	523	SER	0	0.019	0.016	46.972	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	GLY	0	0.013	-0.016	47.264	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	525	GLY	0	0.050	0.019	48.732	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	526	ALA	0	-0.006	-0.002	47.511	0.000	0.000	0.000	0.000	0.000	0.000
513	A	527	GLN	0	-0.040	-0.026	46.921	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	528	ALA	0	0.010	-0.002	50.820	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	529	LEU	0	0.000	0.014	51.554	0.000	0.000	0.000	0.000	0.000	0.000
516	A	530	GLN	0	0.010	-0.009	52.617	0.000	0.000	0.000	0.000	0.000	0.000
517	A	531	ALA	0	-0.004	0.000	54.571	0.000	0.000	0.000	0.000	0.000	0.000
518	A	532	VAL	0	0.007	-0.014	56.494	0.000	0.000	0.000	0.000	0.000	0.000
519	A	533	LEU	0	0.012	0.029	56.013	0.000	0.000	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.852	-0.899	56.419	-0.008	-0.008	0.000	0.000	0.000	0.000
521	A	535	LEU	0	-0.067	-0.041	59.344	0.000	0.000	0.000	0.000	0.000	0.000
522	A	536	GLU	-1	-0.824	-0.913	62.329	-0.002	-0.002	0.000	0.000	0.000	0.000
523	A	537	LEU	0	0.036	0.018	64.384	0.000	0.000	0.000	0.000	0.000	0.000
524	A	538	THR	0	0.044	0.016	65.432	0.000	0.000	0.000	0.000	0.000	0.000
525	A	539	PHE	0	-0.006	-0.008	62.505	0.000	0.000	0.000	0.000	0.000	0.000
526	A	540	ARG	1	0.932	0.974	67.671	0.001	0.001	0.000	0.000	0.000	0.000
527	A	541	GLU	-1	-0.944	-0.974	70.208	-0.004	-0.004	0.000	0.000	0.000	0.000
528	A	542	ARG	1	0.766	0.883	67.393	0.003	0.003	0.000	0.000	0.000	0.000
529	A	543	GLY	0	-0.014	0.005	72.119	0.000	0.000	0.000	0.000	0.000	0.000
530	A	544	PHE	0	-0.094	-0.053	68.700	0.000	0.000	0.000	0.000	0.000	0.000
531	A	545	SER	0	-0.043	-0.058	70.374	0.000	0.000	0.000	0.000	0.000	0.000
532	A	546	GLN	0	0.034	-0.002	66.192	0.000	0.000	0.000	0.000	0.000	0.000
533	A	547	ALA	0	0.042	0.026	65.700	0.000	0.000	0.000	0.000	0.000	0.000
534	A	548	ASP	-1	-0.818	-0.885	65.675	0.002	0.002	0.000	0.000	0.000	0.000
535	A	549	ILE	0	0.020	0.012	62.317	0.000	0.000	0.000	0.000	0.000	0.000
536	A	550	VAL	0	0.035	0.025	60.828	0.000	0.000	0.000	0.000	0.000	0.000
537	A	551	LYS	1	0.810	0.914	60.869	-0.005	-0.005	0.000	0.000	0.000	0.000
538	A	552	ILE	0	-0.037	-0.028	60.736	0.000	0.000	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.019	0.013	57.929	0.000	0.000	0.000	0.000	0.000	0.000
540	A	554	GLY	0	-0.038	-0.012	56.639	0.000	0.000	0.000	0.000	0.000	0.000
541	A	555	ASN	0	-0.011	-0.031	55.606	0.001	0.001	0.000	0.000	0.000	0.000
542	A	556	ASP	-1	-0.809	-0.889	50.777	0.009	0.009	0.000	0.000	0.000	0.000
543	A	557	GLY	0	-0.054	-0.025	51.687	0.000	0.000	0.000	0.000	0.000	0.000
544	A	558	GLY	0	0.074	0.036	52.732	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	559	THR	0	0.042	0.025	52.832	0.000	0.000	0.000	0.000	0.000	0.000
546	A	560	GLN	0	-0.035	-0.010	52.693	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	561	ALA	0	-0.019	-0.008	55.899	0.000	0.000	0.000	0.000	0.000	0.000
548	A	562	LEU	0	-0.005	0.001	57.771	0.000	0.000	0.000	0.000	0.000	0.000
549	A	563	HIS	0	0.005	-0.018	56.483	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.016	0.010	59.889	0.000	0.000	0.000	0.000	0.000	0.000
551	A	565	VAL	0	0.037	0.009	61.572	0.000	0.000	0.000	0.000	0.000	0.000
552	A	566	LEU	0	-0.014	-0.001	63.379	0.000	0.000	0.000	0.000	0.000	0.000
553	A	567	ASP	-1	-0.898	-0.935	61.656	-0.005	-0.005	0.000	0.000	0.000	0.000
554	A	568	LEU	0	-0.076	-0.040	63.284	0.000	0.000	0.000	0.000	0.000	0.000
555	A	569	GLU	-1	-0.803	-0.867	67.127	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	570	ARG	1	0.915	0.959	69.511	0.004	0.004	0.000	0.000	0.000	0.000
557	A	571	MET	0	0.067	0.024	68.831	0.000	0.000	0.000	0.000	0.000	0.000
558	A	572	LEU	0	-0.017	-0.009	67.379	0.000	0.000	0.000	0.000	0.000	0.000
559	A	573	GLY	0	0.008	0.014	71.910	0.000	0.000	0.000	0.000	0.000	0.000
560	A	574	ASP	-1	-0.927	-0.950	74.716	-0.002	-0.002	0.000	0.000	0.000	0.000
561	A	575	ARG	1	0.807	0.884	71.225	0.000	0.000	0.000	0.000	0.000	0.000
562	A	576	GLY	0	0.018	0.010	76.130	0.000	0.000	0.000	0.000	0.000	0.000
563	A	577	PHE	0	-0.064	-0.010	72.501	0.000	0.000	0.000	0.000	0.000	0.000
564	A	578	SER	0	0.022	-0.019	74.901	0.000	0.000	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.906	0.906	72.338	0.001	0.001	0.000	0.000	0.000	0.000
566	A	580	ALA	0	0.028	0.016	71.124	0.000	0.000	0.000	0.000	0.000	0.000
567	A	581	ASP	-1	-0.800	-0.879	71.021	0.004	0.004	0.000	0.000	0.000	0.000
568	A	582	ILE	0	-0.016	-0.010	67.556	0.000	0.000	0.000	0.000	0.000	0.000
569	A	583	VAL	0	-0.013	-0.005	66.459	0.000	0.000	0.000	0.000	0.000	0.000
570	A	584	ASN	0	-0.025	-0.027	65.595	0.001	0.001	0.000	0.000	0.000	0.000
571	A	585	VAL	0	-0.008	0.009	64.696	0.001	0.001	0.000	0.000	0.000	0.000
572	A	586	ALA	0	0.000	0.000	62.563	0.000	0.000	0.000	0.000	0.000	0.000
573	A	587	GLY	0	-0.017	0.006	61.138	0.000	0.000	0.000	0.000	0.000	0.000
574	A	588	ASN	0	-0.014	-0.015	59.493	0.001	0.001	0.000	0.000	0.000	0.000
575	A	589	ASN	0	0.015	-0.006	52.909	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	590	GLY	0	-0.009	-0.013	55.676	0.000	0.000	0.000	0.000	0.000	0.000
577	A	591	GLY	0	0.064	0.056	56.652	0.000	0.000	0.000	0.000	0.000	0.000
578	A	592	ALA	0	0.040	0.012	57.098	0.000	0.000	0.000	0.000	0.000	0.000
579	A	593	GLN	0	0.006	-0.004	55.177	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	594	ALA	0	-0.037	-0.024	58.908	0.000	0.000	0.000	0.000	0.000	0.000
581	A	595	LEU	0	0.042	0.019	61.893	0.000	0.000	0.000	0.000	0.000	0.000
582	A	596	LYS	1	0.874	0.933	57.729	0.000	0.000	0.000	0.000	0.000	0.000
583	A	597	ALA	0	-0.003	0.011	62.291	0.000	0.000	0.000	0.000	0.000	0.000
584	A	598	VAL	0	0.020	0.008	64.174	0.000	0.000	0.000	0.000	0.000	0.000
585	A	599	LEU	0	0.023	0.005	66.753	0.000	0.000	0.000	0.000	0.000	0.000
586	A	600	GLU	-1	-0.885	-0.943	63.086	0.001	0.001	0.000	0.000	0.000	0.000
587	A	601	HIS	0	-0.004	0.001	64.986	0.000	0.000	0.000	0.000	0.000	0.000
588	A	602	GLU	-1	-0.768	-0.861	68.973	0.001	0.001	0.000	0.000	0.000	0.000
589	A	603	ALA	0	-0.006	0.003	71.850	0.000	0.000	0.000	0.000	0.000	0.000
590	A	604	THR	0	0.066	0.018	71.850	0.000	0.000	0.000	0.000	0.000	0.000
591	A	605	LEU	0	-0.077	-0.031	69.995	0.000	0.000	0.000	0.000	0.000	0.000
592	A	606	ASN	0	-0.001	0.007	73.816	0.000	0.000	0.000	0.000	0.000	0.000
593	A	607	GLU	-1	-0.929	-0.966	76.382	0.002	0.002	0.000	0.000	0.000	0.000
594	A	608	ARG	1	0.815	0.908	71.087	-0.004	-0.004	0.000	0.000	0.000	0.000
595	A	609	GLY	0	0.019	0.008	76.995	0.000	0.000	0.000	0.000	0.000	0.000
596	A	610	PHE	0	-0.036	-0.017	73.116	0.000	0.000	0.000	0.000	0.000	0.000
597	A	611	SER	0	-0.018	-0.032	76.649	0.000	0.000	0.000	0.000	0.000	0.000
598	A	612	ARG	1	0.858	0.897	75.631	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	613	ALA	0	0.064	0.013	74.438	0.000	0.000	0.000	0.000	0.000	0.000
600	A	614	ASP	-1	-0.820	-0.867	73.914	0.006	0.006	0.000	0.000	0.000	0.000
601	A	615	ILE	0	0.051	0.034	69.771	0.000	0.000	0.000	0.000	0.000	0.000
602	A	616	VAL	0	-0.005	0.002	69.382	0.000	0.000	0.000	0.000	0.000	0.000
603	A	617	LYS	1	0.844	0.913	69.095	-0.006	-0.006	0.000	0.000	0.000	0.000
604	A	618	ILE	0	-0.033	-0.022	66.647	0.001	0.001	0.000	0.000	0.000	0.000
605	A	619	ALA	0	-0.035	-0.025	65.202	0.000	0.000	0.000	0.000	0.000	0.000
606	A	620	GLY	0	-0.014	0.017	64.401	0.000	0.000	0.000	0.000	0.000	0.000
607	A	621	ASN	0	-0.039	-0.028	62.301	0.001	0.001	0.000	0.000	0.000	0.000
608	A	622	GLY	0	0.045	0.018	58.413	0.000	0.000	0.000	0.000	0.000	0.000
609	A	623	GLY	0	-0.032	-0.027	57.999	0.001	0.001	0.000	0.000	0.000	0.000
610	A	624	GLY	0	0.058	0.045	58.817	0.000	0.000	0.000	0.000	0.000	0.000
611	A	625	ALA	0	-0.002	-0.014	59.038	0.000	0.000	0.000	0.000	0.000	0.000
612	A	626	GLN	0	-0.031	-0.022	56.359	0.000	0.000	0.000	0.000	0.000	0.000
613	A	627	ALA	0	-0.006	-0.002	60.279	0.000	0.000	0.000	0.000	0.000	0.000
614	A	628	LEU	0	0.051	0.032	63.411	0.000	0.000	0.000	0.000	0.000	0.000
615	A	629	LYS	1	0.801	0.902	60.512	-0.003	-0.003	0.000	0.000	0.000	0.000
616	A	630	ALA	0	-0.016	-0.011	62.573	0.000	0.000	0.000	0.000	0.000	0.000
617	A	631	VAL	0	-0.034	-0.018	64.423	0.000	0.000	0.000	0.000	0.000	0.000
618	A	632	LEU	0	-0.015	-0.003	66.968	0.000	0.000	0.000	0.000	0.000	0.000
619	A	633	GLU	-1	-0.898	-0.935	62.536	0.008	0.008	0.000	0.000	0.000	0.000
620	A	634	HIS	0	0.021	-0.003	63.913	0.000	0.000	0.000	0.000	0.000	0.000
621	A	635	GLU	-1	-0.775	-0.861	68.622	0.006	0.006	0.000	0.000	0.000	0.000
622	A	636	ALA	0	0.041	0.034	71.856	0.000	0.000	0.000	0.000	0.000	0.000
623	A	637	THR	0	0.016	-0.017	70.124	0.000	0.000	0.000	0.000	0.000	0.000
624	A	638	LEU	0	-0.037	-0.020	69.024	0.001	0.001	0.000	0.000	0.000	0.000
625	A	639	ASP	-1	-0.821	-0.890	73.085	0.007	0.007	0.000	0.000	0.000	0.000
626	A	640	GLU	-1	-0.950	-0.962	74.233	0.008	0.008	0.000	0.000	0.000	0.000
627	A	641	ARG	1	0.830	0.911	68.835	-0.010	-0.010	0.000	0.000	0.000	0.000
628	A	642	GLY	0	-0.035	-0.015	75.967	0.000	0.000	0.000	0.000	0.000	0.000
629	A	643	PHE	0	-0.081	-0.027	72.266	0.000	0.000	0.000	0.000	0.000	0.000
630	A	644	SER	0	0.015	-0.014	76.464	-0.001	-0.001	0.000	0.000	0.000	0.000
631	A	645	ARG	1	0.852	0.880	76.118	-0.006	-0.006	0.000	0.000	0.000	0.000
632	A	646	ALA	0	0.014	-0.001	75.369	0.000	0.000	0.000	0.000	0.000	0.000
633	A	647	ASP	-1	-0.809	-0.878	74.311	0.009	0.009	0.000	0.000	0.000	0.000
634	A	648	ILE	0	-0.012	-0.010	70.626	0.000	0.000	0.000	0.000	0.000	0.000
635	A	649	VAL	0	-0.044	-0.021	70.527	0.000	0.000	0.000	0.000	0.000	0.000
636	A	650	ARG	1	0.815	0.879	70.608	-0.010	-0.010	0.000	0.000	0.000	0.000
637	A	651	ILE	0	-0.031	-0.010	66.827	0.000	0.000	0.000	0.000	0.000	0.000
638	A	652	ALA	0	-0.003	0.001	66.040	0.000	0.000	0.000	0.000	0.000	0.000
639	A	653	GLY	0	0.009	0.027	65.735	0.000	0.000	0.000	0.000	0.000	0.000
640	A	654	ASN	0	-0.044	-0.029	63.910	0.000	0.000	0.000	0.000	0.000	0.000
641	A	655	GLY	0	0.066	0.029	60.404	0.000	0.000	0.000	0.000	0.000	0.000
642	A	656	GLY	0	-0.049	-0.035	58.934	0.001	0.001	0.000	0.000	0.000	0.000
643	A	657	GLY	0	0.061	0.043	59.706	0.000	0.000	0.000	0.000	0.000	0.000
644	A	658	ALA	0	0.003	-0.020	59.868	0.000	0.000	0.000	0.000	0.000	0.000
645	A	659	GLN	0	-0.026	-0.026	56.385	0.000	0.000	0.000	0.000	0.000	0.000
646	A	660	ALA	0	-0.026	-0.007	60.160	0.001	0.001	0.000	0.000	0.000	0.000
647	A	661	LEU	0	0.048	0.034	63.169	0.000	0.000	0.000	0.000	0.000	0.000
648	A	662	LYS	1	0.803	0.891	59.478	-0.010	-0.010	0.000	0.000	0.000	0.000
649	A	663	ALA	0	-0.006	0.008	61.657	0.000	0.000	0.000	0.000	0.000	0.000
650	A	664	VAL	0	0.033	0.019	63.244	0.000	0.000	0.000	0.000	0.000	0.000
651	A	665	LEU	0	-0.010	0.000	65.724	0.000	0.000	0.000	0.000	0.000	0.000
652	A	666	GLU	-1	-0.882	-0.937	59.859	0.016	0.016	0.000	0.000	0.000	0.000
653	A	667	HIS	0	-0.022	-0.021	60.709	0.001	0.001	0.000	0.000	0.000	0.000
654	A	668	GLY	0	0.053	0.041	65.618	0.000	0.000	0.000	0.000	0.000	0.000
655	A	669	PRO	0	0.014	0.006	68.226	0.000	0.000	0.000	0.000	0.000	0.000
656	A	670	THR	0	0.016	-0.003	66.005	0.000	0.000	0.000	0.000	0.000	0.000
657	A	671	LEU	0	-0.053	-0.020	66.228	0.001	0.001	0.000	0.000	0.000	0.000
658	A	672	ASN	0	0.065	0.025	69.902	0.000	0.000	0.000	0.000	0.000	0.000
659	A	673	GLU	-1	-0.872	-0.939	70.372	0.015	0.015	0.000	0.000	0.000	0.000
660	A	674	ARG	1	0.805	0.908	65.692	-0.017	-0.017	0.000	0.000	0.000	0.000
661	A	675	GLY	0	0.000	0.007	72.484	0.000	0.000	0.000	0.000	0.000	0.000
662	A	676	PHE	0	-0.097	-0.040	69.307	0.000	0.000	0.000	0.000	0.000	0.000
663	A	677	ASN	0	-0.005	-0.007	73.977	-0.001	-0.001	0.000	0.000	0.000	0.000
664	A	678	LEU	0	0.064	0.016	74.565	0.000	0.000	0.000	0.000	0.000	0.000
665	A	679	THR	0	0.047	0.014	74.392	0.000	0.000	0.000	0.000	0.000	0.000
666	A	680	ASP	-1	-0.810	-0.895	73.235	0.013	0.013	0.000	0.000	0.000	0.000
667	A	681	ILE	0	-0.048	-0.026	69.223	0.000	0.000	0.000	0.000	0.000	0.000
668	A	682	VAL	0	0.004	0.004	69.638	0.000	0.000	0.000	0.000	0.000	0.000
669	A	683	GLU	-1	-0.810	-0.871	70.355	0.011	0.011	0.000	0.000	0.000	0.000
670	A	684	MET	0	-0.101	-0.048	66.939	0.001	0.001	0.000	0.000	0.000	0.000
671	A	685	ALA	0	-0.022	-0.012	65.702	0.001	0.001	0.000	0.000	0.000	0.000
672	A	686	ALA	0	-0.023	0.013	66.122	0.000	0.000	0.000	0.000	0.000	0.000
673	A	687	ASN	0	0.016	0.001	64.391	0.000	0.000	0.000	0.000	0.000	0.000
674	A	688	SER	0	-0.006	-0.003	59.700	0.000	0.000	0.000	0.000	0.000	0.000
675	A	689	GLY	0	-0.019	-0.016	59.031	0.001	0.001	0.000	0.000	0.000	0.000
676	A	690	GLY	0	0.054	0.039	59.934	0.001	0.001	0.000	0.000	0.000	0.000
677	A	691	ALA	0	0.039	0.004	59.126	0.000	0.000	0.000	0.000	0.000	0.000
678	A	692	GLN	0	-0.040	-0.030	54.715	0.000	0.000	0.000	0.000	0.000	0.000
679	A	693	ALA	0	-0.024	0.003	59.070	0.001	0.001	0.000	0.000	0.000	0.000
680	A	694	LEU	0	0.071	0.038	62.259	0.000	0.000	0.000	0.000	0.000	0.000
681	A	695	LYS	1	0.817	0.897	57.043	-0.017	-0.017	0.000	0.000	0.000	0.000
682	A	696	ALA	0	-0.051	-0.027	59.231	0.001	0.001	0.000	0.000	0.000	0.000
683	A	697	VAL	0	0.040	0.014	60.471	0.001	0.001	0.000	0.000	0.000	0.000
684	A	698	LEU	0	-0.024	-0.001	61.913	0.000	0.000	0.000	0.000	0.000	0.000
685	A	699	GLU	-1	-0.822	-0.910	57.060	0.025	0.025	0.000	0.000	0.000	0.000
686	A	700	HIS	0	-0.094	-0.060	56.982	0.001	0.001	0.000	0.000	0.000	0.000
687	A	701	GLY	0	0.021	0.018	62.021	0.000	0.000	0.000	0.000	0.000	0.000
688	A	702	PRO	0	0.021	-0.004	64.309	0.000	0.000	0.000	0.000	0.000	0.000
689	A	703	THR	0	0.028	0.014	61.906	0.000	0.000	0.000	0.000	0.000	0.000
690	A	704	LEU	0	-0.017	-0.020	63.207	0.000	0.000	0.000	0.000	0.000	0.000
691	A	705	ARG	1	0.915	0.965	66.622	-0.018	-0.018	0.000	0.000	0.000	0.000
692	A	706	GLN	0	-0.028	-0.018	66.540	0.000	0.000	0.000	0.000	0.000	0.000
693	A	707	ARG	1	0.823	0.917	60.882	-0.025	-0.025	0.000	0.000	0.000	0.000
694	A	708	GLY	0	0.017	0.022	68.981	0.000	0.000	0.000	0.000	0.000	0.000
695	A	709	LEU	0	-0.042	0.001	67.549	0.000	0.000	0.000	0.000	0.000	0.000
696	A	710	SER	0	-0.070	-0.033	71.515	0.000	0.000	0.000	0.000	0.000	0.000
697	A	711	LEU	0	0.008	0.001	72.274	0.001	0.001	0.000	0.000	0.000	0.000
698	A	712	ILE	0	0.096	0.032	72.614	0.000	0.000	0.000	0.000	0.000	0.000
699	A	713	ASP	-1	-0.718	-0.865	71.099	0.017	0.017	0.000	0.000	0.000	0.000
700	A	714	ILE	0	-0.044	-0.015	67.065	0.000	0.000	0.000	0.000	0.000	0.000
701	A	715	VAL	0	0.047	0.018	68.353	0.000	0.000	0.000	0.000	0.000	0.000
702	A	716	GLU	-1	-0.890	-0.918	70.153	0.014	0.014	0.000	0.000	0.000	0.000
703	A	717	ILE	0	-0.044	-0.034	64.736	0.000	0.000	0.000	0.000	0.000	0.000
704	A	718	ALA	0	-0.016	-0.022	65.004	0.000	0.000	0.000	0.000	0.000	0.000
705	A	719	SER	0	-0.041	-0.029	65.403	0.000	0.000	0.000	0.000	0.000	0.000
706	A	720	ASN	0	0.001	0.022	66.699	-0.001	-0.001	0.000	0.000	0.000	0.000
707	A	721	GLY	0	-0.040	-0.014	64.102	0.000	0.000	0.000	0.000	0.000	0.000
708	A	722	GLY	0	-0.011	-0.005	61.686	0.001	0.001	0.000	0.000	0.000	0.000
709	A	723	ALA	0	0.047	0.005	58.229	0.001	0.001	0.000	0.000	0.000	0.000
710	A	724	GLN	0	-0.046	-0.038	53.435	0.002	0.002	0.000	0.000	0.000	0.000
711	A	725	ALA	0	0.012	0.003	57.892	0.001	0.001	0.000	0.000	0.000	0.000
712	A	726	LEU	0	0.064	0.051	61.017	0.000	0.000	0.000	0.000	0.000	0.000
713	A	727	LYS	1	0.838	0.905	54.912	-0.025	-0.025	0.000	0.000	0.000	0.000
714	A	728	ALA	0	-0.058	-0.019	57.872	0.001	0.001	0.000	0.000	0.000	0.000
715	A	729	VAL	0	0.066	0.032	58.798	0.001	0.001	0.000	0.000	0.000	0.000
716	A	730	LEU	0	-0.013	0.009	57.506	0.001	0.001	0.000	0.000	0.000	0.000
717	A	731	LYS	1	0.894	0.940	52.421	-0.033	-0.033	0.000	0.000	0.000	0.000
718	A	732	TYR	0	0.037	0.006	53.415	0.001	0.001	0.000	0.000	0.000	0.000
719	A	733	GLY	0	0.056	0.055	59.836	0.000	0.000	0.000	0.000	0.000	0.000
720	A	734	PRO	0	0.010	-0.005	61.597	0.000	0.000	0.000	0.000	0.000	0.000
721	A	735	VAL	0	0.042	0.024	58.800	0.000	0.000	0.000	0.000	0.000	0.000
722	A	736	LEU	0	-0.022	-0.017	62.280	0.000	0.000	0.000	0.000	0.000	0.000
723	A	737	MET	0	0.011	0.010	64.558	-0.001	-0.001	0.000	0.000	0.000	0.000
724	A	738	GLN	0	-0.031	-0.012	61.976	0.000	0.000	0.000	0.000	0.000	0.000
725	A	739	ALA	0	-0.047	-0.015	64.527	0.000	0.000	0.000	0.000	0.000	0.000
726	A	740	GLY	0	-0.006	0.000	66.649	0.000	0.000	0.000	0.000	0.000	0.000
727	A	741	ARG	1	0.812	0.907	65.913	-0.023	-0.023	0.000	0.000	0.000	0.000
728	A	742	SER	0	0.024	-0.009	69.663	0.000	0.000	0.000	0.000	0.000	0.000
729	A	743	ASN	0	0.047	-0.008	70.433	0.001	0.001	0.000	0.000	0.000	0.000
730	A	744	GLU	-1	-0.847	-0.936	71.082	0.017	0.017	0.000	0.000	0.000	0.000
731	A	745	GLU	-1	-0.836	-0.882	69.813	0.020	0.020	0.000	0.000	0.000	0.000
732	A	746	ILE	0	-0.048	-0.031	65.319	0.000	0.000	0.000	0.000	0.000	0.000
733	A	747	VAL	0	0.037	0.022	66.969	0.000	0.000	0.000	0.000	0.000	0.000
734	A	748	HIS	0	0.056	0.041	69.122	0.000	0.000	0.000	0.000	0.000	0.000
735	A	749	VAL	0	-0.042	-0.027	64.915	0.000	0.000	0.000	0.000	0.000	0.000
736	A	750	ALA	0	-0.013	-0.025	64.234	0.000	0.000	0.000	0.000	0.000	0.000
737	A	751	ALA	0	0.024	0.023	65.087	0.000	0.000	0.000	0.000	0.000	0.000
738	A	752	ARG	1	0.907	0.943	65.979	-0.017	-0.017	0.000	0.000	0.000	0.000
739	A	753	ARG	1	0.949	0.979	62.590	-0.014	-0.014	0.000	0.000	0.000	0.000
740	A	754	GLY	0	0.013	0.001	60.175	0.000	0.000	0.000	0.000	0.000	0.000
741	A	755	GLY	0	0.031	0.033	61.146	0.001	0.001	0.000	0.000	0.000	0.000
742	A	756	ALA	0	-0.007	-0.014	57.575	0.001	0.001	0.000	0.000	0.000	0.000
743	A	757	GLY	0	-0.018	-0.021	57.226	0.001	0.001	0.000	0.000	0.000	0.000
744	A	758	ARG	1	0.907	0.953	58.189	-0.018	-0.018	0.000	0.000	0.000	0.000
745	A	759	ILE	0	0.041	0.031	60.063	0.000	0.000	0.000	0.000	0.000	0.000
746	A	760	ARG	1	0.912	0.957	53.412	-0.027	-0.027	0.000	0.000	0.000	0.000
747	A	761	LYS	1	0.930	0.961	57.142	-0.024	-0.024	0.000	0.000	0.000	0.000
748	A	762	MET	0	-0.008	0.010	58.946	0.000	0.000	0.000	0.000	0.000	0.000
749	A	763	VAL	0	0.007	0.004	57.534	0.000	0.000	0.000	0.000	0.000	0.000
750	A	764	ALA	0	-0.008	-0.008	55.638	0.000	0.000	0.000	0.000	0.000	0.000
751	A	765	PRO	0	-0.025	-0.003	56.481	0.001	0.001	0.000	0.000	0.000	0.000
752	A	766	LEU	0	-0.017	0.004	58.421	0.000	0.000	0.000	0.000	0.000	0.000
753	A	767	LEU	0	-0.037	-0.005	53.439	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:LEU)