FMO DATABASE

FMODB ID: GN391

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	OptH
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	-15219864.643394
FMO2-HF: Nuclear repulsion	14947716.507697
FMO2-HF: Total energy	-272148.135698
FMO2-MP2: Total energy	-272950.094892

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.
-13.863	-9.283	10.23	-4.262	-10.546	-0.003

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 : 0.006 / q_NPA : -0.015

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	-0.028	-0.003	3.214	-1.286	1.336	0.087	-0.924	-1.786	0.004
4	A	18	SER	0	0.063	0.034	5.114	-0.203	-0.126	-0.001	-0.005	-0.071	0.000
5	A	19	PRO	0	0.037	-0.007	8.717	-0.107	-0.107	0.000	0.000	0.000	0.000
6	A	20	LEU	0	-0.006	-0.005	11.201	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	21	GLU	-1	-0.833	-0.938	6.514	0.882	0.882	0.000	0.000	0.000	0.000
8	A	22	ARG	1	0.944	1.000	8.666	0.295	0.295	0.000	0.000	0.000	0.000
9	A	23	SER	0	0.040	0.030	9.490	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	24	LYS	1	0.872	0.931	11.406	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	25	ILE	0	0.019	0.016	6.480	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	26	GLU	-1	-0.904	-0.981	11.005	-0.498	-0.498	0.000	0.000	0.000	0.000
13	A	27	LYS	1	0.859	0.953	13.450	0.135	0.135	0.000	0.000	0.000	0.000
14	A	28	GLN	0	0.006	0.022	13.934	0.048	0.048	0.000	0.000	0.000	0.000
15	A	29	TYR	0	0.048	0.029	16.393	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	30	GLY	0	0.042	0.021	16.610	0.000	0.000	0.000	0.000	0.000	0.000
17	A	31	GLY	0	-0.024	-0.027	12.806	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	32	ALA	0	0.009	0.001	11.682	-0.104	-0.104	0.000	0.000	0.000	0.000
19	A	33	THR	0	0.008	-0.002	12.266	-0.091	-0.091	0.000	0.000	0.000	0.000
20	A	34	THR	0	-0.003	-0.005	8.531	-0.089	-0.089	0.000	0.000	0.000	0.000
21	A	35	LEU	0	0.006	0.007	6.434	-0.232	-0.232	0.000	0.000	0.000	0.000
22	A	36	ALA	0	0.007	0.010	7.165	-0.427	-0.427	0.000	0.000	0.000	0.000
23	A	37	PHE	0	0.006	0.002	8.291	-0.225	-0.225	0.000	0.000	0.000	0.000
24	A	38	ILE	0	0.026	-0.003	2.504	-0.570	-0.151	0.503	-0.161	-0.761	-0.001
25	A	39	SER	0	-0.101	-0.052	4.301	-2.220	-1.937	0.000	-0.048	-0.236	0.000
26	A	40	ASN	0	0.011	0.016	5.255	0.441	0.465	-0.001	0.000	-0.022	0.000
27	A	41	LYS	1	0.895	0.954	7.613	0.928	0.928	0.000	0.000	0.000	0.000
28	A	42	GLN	0	0.002	0.011	2.647	-3.541	-0.853	0.675	-1.213	-2.149	-0.012
29	A	43	GLN	0	0.039	0.003	4.920	-0.084	0.033	-0.001	-0.001	-0.115	0.000
30	A	44	GLU	-1	-0.854	-0.928	7.459	-0.592	-0.592	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.005	0.003	5.149	0.156	0.156	0.000	0.000	0.000	0.000
32	A	46	ALA	0	-0.035	-0.018	4.715	0.176	0.250	-0.001	-0.005	-0.067	0.000
33	A	47	GLN	0	-0.070	-0.024	6.179	0.445	0.445	0.000	0.000	0.000	0.000
34	A	48	ILE	0	-0.053	-0.019	9.303	0.135	0.135	0.000	0.000	0.000	0.000
35	A	49	LEU	0	-0.031	-0.008	6.989	0.117	0.117	0.000	0.000	0.000	0.000
36	A	50	SER	0	0.040	0.029	6.676	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	51	ARG	1	0.934	0.949	2.073	-5.618	-8.070	8.846	-1.775	-4.619	0.006
38	A	52	ALA	0	-0.002	-0.005	4.428	-0.217	-0.162	-0.001	-0.008	-0.046	0.000
39	A	53	ASP	-1	-0.843	-0.931	7.789	-0.108	-0.108	0.000	0.000	0.000	0.000
40	A	54	ILE	0	0.011	0.008	2.825	-0.675	-0.145	0.125	-0.115	-0.539	0.000
41	A	55	LEU	0	-0.024	-0.014	4.460	-0.242	-0.099	-0.001	-0.007	-0.135	0.000
42	A	56	LYS	1	0.967	1.000	6.738	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	57	ILE	0	0.017	0.024	9.502	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	58	ALA	0	-0.035	-0.034	7.820	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	59	SER	0	-0.084	-0.049	9.708	0.021	0.021	0.000	0.000	0.000	0.000
46	A	60	TYR	0	-0.038	-0.019	12.168	0.056	0.056	0.000	0.000	0.000	0.000
47	A	61	ASP	-1	-0.817	-0.929	14.409	-0.264	-0.264	0.000	0.000	0.000	0.000
48	A	62	CYS	0	-0.062	-0.035	15.894	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	63	ALA	0	0.018	0.012	11.508	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	64	ALA	0	0.003	0.018	11.581	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	65	HIS	0	0.061	0.009	12.635	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	66	ALA	0	0.004	0.007	13.685	0.026	0.026	0.000	0.000	0.000	0.000
53	A	67	LEU	0	-0.013	-0.017	7.809	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	68	GLN	0	0.007	-0.016	11.310	-0.079	-0.079	0.000	0.000	0.000	0.000
55	A	69	ALA	0	0.059	0.049	13.710	0.034	0.034	0.000	0.000	0.000	0.000
56	A	70	VAL	0	-0.031	-0.024	11.633	0.054	0.054	0.000	0.000	0.000	0.000
57	A	71	LEU	0	-0.056	-0.038	10.070	0.027	0.027	0.000	0.000	0.000	0.000
58	A	72	ASP	-1	-0.884	-0.912	13.997	-0.365	-0.365	0.000	0.000	0.000	0.000
59	A	73	CYS	0	-0.050	-0.051	17.533	0.034	0.034	0.000	0.000	0.000	0.000
60	A	74	GLY	0	0.038	0.029	15.768	0.029	0.029	0.000	0.000	0.000	0.000
61	A	75	PRO	0	0.073	0.044	15.615	0.043	0.043	0.000	0.000	0.000	0.000
62	A	76	MET	0	-0.096	-0.064	17.948	0.042	0.042	0.000	0.000	0.000	0.000
63	A	77	LEU	0	0.045	0.010	19.793	0.019	0.019	0.000	0.000	0.000	0.000
64	A	78	GLY	0	-0.009	0.012	19.867	0.016	0.016	0.000	0.000	0.000	0.000
65	A	79	LYS	1	0.924	0.947	20.549	0.166	0.166	0.000	0.000	0.000	0.000
66	A	80	ARG	1	0.883	0.973	23.743	0.142	0.142	0.000	0.000	0.000	0.000
67	A	81	GLY	0	0.006	0.001	24.630	0.007	0.007	0.000	0.000	0.000	0.000
68	A	82	PHE	0	0.023	0.018	21.604	0.008	0.008	0.000	0.000	0.000	0.000
69	A	83	SER	0	0.038	0.026	20.438	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	84	GLN	0	0.033	0.002	11.750	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	85	SER	0	0.002	-0.013	15.743	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	86	ASP	-1	-0.912	-0.957	17.559	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	87	ILE	0	0.001	0.001	14.482	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	88	VAL	0	0.021	0.010	12.119	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	89	LYS	1	0.865	0.934	14.830	0.005	0.005	0.000	0.000	0.000	0.000
76	A	90	ILE	0	0.010	0.025	17.859	0.004	0.004	0.000	0.000	0.000	0.000
77	A	91	ALA	0	0.023	0.019	14.173	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	92	GLY	0	-0.040	-0.031	14.296	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	93	ASN	0	0.037	-0.003	14.950	0.041	0.041	0.000	0.000	0.000	0.000
80	A	94	ILE	0	0.018	0.023	17.933	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	95	GLY	0	-0.018	-0.008	19.911	0.015	0.015	0.000	0.000	0.000	0.000
82	A	96	GLY	0	0.037	0.020	17.960	0.010	0.010	0.000	0.000	0.000	0.000
83	A	97	ALA	0	-0.011	-0.020	17.361	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	98	GLN	0	-0.013	0.002	18.665	0.015	0.015	0.000	0.000	0.000	0.000
85	A	99	ALA	0	0.009	0.000	21.400	0.012	0.012	0.000	0.000	0.000	0.000
86	A	100	LEU	0	-0.005	0.005	16.330	0.012	0.012	0.000	0.000	0.000	0.000
87	A	101	GLN	0	0.001	-0.008	20.593	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	102	ALA	0	-0.009	0.003	22.651	0.010	0.010	0.000	0.000	0.000	0.000
89	A	103	VAL	0	0.035	0.023	23.007	0.015	0.015	0.000	0.000	0.000	0.000
90	A	104	LEU	0	-0.092	-0.054	22.144	0.012	0.012	0.000	0.000	0.000	0.000
91	A	105	ASP	-1	-0.884	-0.922	25.122	-0.141	-0.141	0.000	0.000	0.000	0.000
92	A	106	LEU	0	-0.035	-0.034	28.074	0.011	0.011	0.000	0.000	0.000	0.000
93	A	107	GLU	-1	-0.896	-0.955	26.296	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	108	SER	0	-0.019	-0.011	28.827	0.010	0.010	0.000	0.000	0.000	0.000
95	A	109	MET	0	0.000	-0.010	32.114	0.008	0.008	0.000	0.000	0.000	0.000
96	A	110	LEU	0	0.072	0.049	30.387	0.005	0.005	0.000	0.000	0.000	0.000
97	A	111	GLY	0	0.064	0.032	32.957	0.005	0.005	0.000	0.000	0.000	0.000
98	A	112	LYS	1	0.835	0.905	33.870	0.077	0.077	0.000	0.000	0.000	0.000
99	A	113	ARG	1	0.872	0.936	36.597	0.060	0.060	0.000	0.000	0.000	0.000
100	A	114	GLY	0	0.000	0.013	37.317	0.002	0.002	0.000	0.000	0.000	0.000
101	A	115	PHE	0	-0.007	0.003	32.668	0.003	0.003	0.000	0.000	0.000	0.000
102	A	116	SER	0	0.016	-0.004	30.756	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	117	ARG	1	0.882	0.949	26.378	0.071	0.071	0.000	0.000	0.000	0.000
104	A	118	ASP	-1	-0.850	-0.933	26.410	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	119	ASP	-1	-0.913	-0.954	27.711	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	120	ILE	0	-0.010	-0.004	26.205	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	121	ALA	0	-0.011	-0.010	23.668	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	122	LYS	1	0.890	0.934	24.772	0.022	0.022	0.000	0.000	0.000	0.000
109	A	123	MET	0	-0.035	0.014	27.177	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	124	ALA	0	0.026	0.009	23.827	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	125	GLY	0	-0.012	0.007	21.959	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	126	ASN	0	-0.076	-0.042	22.934	0.015	0.015	0.000	0.000	0.000	0.000
113	A	127	ILE	0	0.056	0.020	22.555	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	128	GLY	0	-0.021	-0.020	24.421	0.011	0.011	0.000	0.000	0.000	0.000
115	A	129	GLY	0	-0.005	-0.003	25.199	0.002	0.002	0.000	0.000	0.000	0.000
116	A	130	ALA	0	0.029	0.018	25.181	0.003	0.003	0.000	0.000	0.000	0.000
117	A	131	GLN	0	0.043	0.009	26.875	0.010	0.010	0.000	0.000	0.000	0.000
118	A	132	THR	0	-0.038	-0.021	29.177	0.007	0.007	0.000	0.000	0.000	0.000
119	A	133	LEU	0	0.042	0.033	26.220	0.007	0.007	0.000	0.000	0.000	0.000
120	A	134	GLN	0	-0.014	-0.021	30.668	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	135	ALA	0	0.013	0.027	33.131	0.003	0.003	0.000	0.000	0.000	0.000
122	A	136	VAL	0	-0.013	-0.023	33.635	0.006	0.006	0.000	0.000	0.000	0.000
123	A	137	LEU	0	-0.068	-0.040	33.262	0.004	0.004	0.000	0.000	0.000	0.000
124	A	138	ASP	-1	-0.885	-0.933	36.383	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.101	-0.047	38.908	0.005	0.005	0.000	0.000	0.000	0.000
126	A	140	GLU	-1	-0.852	-0.921	38.732	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	141	SER	0	0.031	-0.015	40.609	0.003	0.003	0.000	0.000	0.000	0.000
128	A	142	ALA	0	0.044	0.005	43.571	0.003	0.003	0.000	0.000	0.000	0.000
129	A	143	PHE	0	-0.013	-0.009	40.387	0.002	0.002	0.000	0.000	0.000	0.000
130	A	144	ARG	1	0.970	1.021	43.873	0.039	0.039	0.000	0.000	0.000	0.000
131	A	145	GLU	-1	-0.983	-0.979	45.654	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	146	ARG	1	0.814	0.902	46.715	0.035	0.035	0.000	0.000	0.000	0.000
133	A	147	GLY	0	-0.074	-0.034	48.635	0.001	0.001	0.000	0.000	0.000	0.000
134	A	148	PHE	0	-0.074	-0.034	42.985	0.002	0.002	0.000	0.000	0.000	0.000
135	A	149	SER	0	0.013	0.016	42.043	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	150	GLN	0	0.053	0.008	37.853	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	151	ALA	0	0.005	-0.005	37.328	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	152	ASP	-1	-0.878	-0.936	37.146	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	153	ILE	0	0.003	-0.002	35.605	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	154	VAL	0	0.008	0.015	31.756	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	155	LYS	1	0.913	0.952	32.909	0.016	0.016	0.000	0.000	0.000	0.000
142	A	156	ILE	0	-0.027	-0.017	33.726	0.000	0.000	0.000	0.000	0.000	0.000
143	A	157	ALA	0	-0.011	0.003	32.177	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	158	GLY	0	0.007	0.033	29.206	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	159	ASN	0	-0.051	-0.038	28.605	0.007	0.007	0.000	0.000	0.000	0.000
146	A	160	ASN	0	0.008	0.003	25.280	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	161	GLY	0	0.030	0.020	28.071	0.004	0.004	0.000	0.000	0.000	0.000
148	A	162	GLY	0	0.054	0.017	30.232	0.004	0.004	0.000	0.000	0.000	0.000
149	A	163	ALA	0	0.057	0.028	32.376	0.004	0.004	0.000	0.000	0.000	0.000
150	A	164	GLN	0	-0.005	0.003	34.094	0.006	0.006	0.000	0.000	0.000	0.000
151	A	165	ALA	0	-0.005	0.007	35.340	0.004	0.004	0.000	0.000	0.000	0.000
152	A	166	LEU	0	0.001	-0.004	34.917	0.004	0.004	0.000	0.000	0.000	0.000
153	A	167	TYR	0	0.014	-0.009	37.264	0.004	0.004	0.000	0.000	0.000	0.000
154	A	168	SER	0	-0.011	0.000	39.739	0.002	0.002	0.000	0.000	0.000	0.000
155	A	169	VAL	0	0.009	-0.001	40.225	0.003	0.003	0.000	0.000	0.000	0.000
156	A	170	LEU	0	-0.052	-0.028	42.580	0.003	0.003	0.000	0.000	0.000	0.000
157	A	171	ASP	-1	-0.913	-0.957	44.676	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	172	VAL	0	-0.001	0.007	44.351	0.002	0.002	0.000	0.000	0.000	0.000
159	A	173	GLU	-1	-0.895	-0.965	46.431	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	174	PRO	0	0.015	0.022	48.124	0.002	0.002	0.000	0.000	0.000	0.000
161	A	175	THR	0	-0.028	-0.025	51.225	0.002	0.002	0.000	0.000	0.000	0.000
162	A	176	LEU	0	-0.024	-0.022	47.292	0.002	0.002	0.000	0.000	0.000	0.000
163	A	177	GLY	0	0.067	0.051	51.427	0.001	0.001	0.000	0.000	0.000	0.000
164	A	178	LYS	1	0.879	0.939	52.065	0.023	0.023	0.000	0.000	0.000	0.000
165	A	179	ARG	1	0.881	0.939	53.265	0.022	0.022	0.000	0.000	0.000	0.000
166	A	180	GLY	0	-0.015	0.004	54.228	0.001	0.001	0.000	0.000	0.000	0.000
167	A	181	PHE	0	-0.017	-0.004	48.914	0.001	0.001	0.000	0.000	0.000	0.000
168	A	182	SER	0	0.039	0.037	48.311	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	183	ARG	1	1.100	1.025	46.644	0.021	0.021	0.000	0.000	0.000	0.000
170	A	184	ALA	0	-0.050	-0.031	44.167	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	185	ASP	-1	-0.910	-0.953	44.796	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	186	ILE	0	0.018	-0.004	43.292	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	187	VAL	0	0.000	0.012	39.231	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	188	LYS	1	0.899	0.946	39.272	0.009	0.009	0.000	0.000	0.000	0.000
175	A	189	ILE	0	-0.020	-0.006	39.099	0.000	0.000	0.000	0.000	0.000	0.000
176	A	190	ALA	0	0.014	0.003	38.320	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	191	GLY	0	-0.016	0.024	35.360	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	192	ASN	0	-0.028	-0.022	33.140	0.005	0.005	0.000	0.000	0.000	0.000
179	A	193	THR	0	0.008	0.004	29.282	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	194	GLY	0	-0.028	-0.011	31.715	0.003	0.003	0.000	0.000	0.000	0.000
181	A	195	GLY	0	0.072	0.030	34.332	0.004	0.004	0.000	0.000	0.000	0.000
182	A	196	ALA	0	0.027	0.011	36.875	0.002	0.002	0.000	0.000	0.000	0.000
183	A	197	GLN	0	-0.003	0.001	37.258	0.004	0.004	0.000	0.000	0.000	0.000
184	A	198	ALA	0	0.014	0.010	39.056	0.002	0.002	0.000	0.000	0.000	0.000
185	A	199	LEU	0	0.004	0.000	40.663	0.003	0.003	0.000	0.000	0.000	0.000
186	A	200	HIS	0	0.065	0.021	42.834	0.004	0.004	0.000	0.000	0.000	0.000
187	A	201	THR	0	-0.049	-0.007	42.923	0.001	0.001	0.000	0.000	0.000	0.000
188	A	202	VAL	0	0.015	0.001	44.969	0.002	0.002	0.000	0.000	0.000	0.000
189	A	203	LEU	0	-0.045	-0.017	47.186	0.002	0.002	0.000	0.000	0.000	0.000
190	A	204	ASP	-1	-0.838	-0.905	48.719	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	205	LEU	0	-0.064	-0.047	47.518	0.001	0.001	0.000	0.000	0.000	0.000
192	A	206	GLU	-1	-0.901	-0.965	50.461	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	207	PRO	0	0.011	0.000	51.913	0.002	0.002	0.000	0.000	0.000	0.000
194	A	208	ALA	0	-0.013	-0.015	53.688	0.001	0.001	0.000	0.000	0.000	0.000
195	A	209	LEU	0	0.023	0.020	49.293	0.001	0.001	0.000	0.000	0.000	0.000
196	A	210	GLY	0	0.043	0.023	53.880	0.001	0.001	0.000	0.000	0.000	0.000
197	A	211	LYS	1	0.849	0.928	56.422	0.017	0.017	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.938	0.969	54.624	0.015	0.015	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.000	0.018	57.053	0.001	0.001	0.000	0.000	0.000	0.000
200	A	214	PHE	0	-0.002	0.019	51.714	0.001	0.001	0.000	0.000	0.000	0.000
201	A	215	SER	0	0.010	0.004	53.293	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	216	ARG	1	0.930	0.953	51.896	0.015	0.015	0.000	0.000	0.000	0.000
203	A	217	ILE	0	0.018	0.004	48.682	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	218	ASP	-1	-0.898	-0.956	47.862	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	219	ILE	0	0.003	0.000	47.146	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	220	VAL	0	-0.004	0.006	44.370	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	221	LYS	1	0.887	0.934	43.212	0.002	0.002	0.000	0.000	0.000	0.000
208	A	222	ILE	0	-0.027	0.000	42.222	0.000	0.000	0.000	0.000	0.000	0.000
209	A	223	ALA	0	0.021	0.014	41.923	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	224	ALA	0	-0.060	-0.012	39.647	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	225	ASN	0	-0.035	-0.018	36.465	0.004	0.004	0.000	0.000	0.000	0.000
212	A	226	ASN	0	0.063	0.008	30.538	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	227	GLY	0	-0.002	-0.001	34.439	0.002	0.002	0.000	0.000	0.000	0.000
214	A	228	GLY	0	0.054	0.034	36.498	0.002	0.002	0.000	0.000	0.000	0.000
215	A	229	ALA	0	0.029	0.001	39.525	0.001	0.001	0.000	0.000	0.000	0.000
216	A	230	GLN	0	0.010	0.006	38.179	0.002	0.002	0.000	0.000	0.000	0.000
217	A	231	ALA	0	-0.026	-0.012	40.801	0.002	0.002	0.000	0.000	0.000	0.000
218	A	232	LEU	0	-0.006	-0.014	42.431	0.002	0.002	0.000	0.000	0.000	0.000
219	A	233	HIS	0	0.017	0.014	44.559	0.001	0.001	0.000	0.000	0.000	0.000
220	A	234	ALA	0	0.049	0.034	44.104	0.001	0.001	0.000	0.000	0.000	0.000
221	A	235	VAL	0	-0.026	-0.009	46.148	0.002	0.002	0.000	0.000	0.000	0.000
222	A	236	LEU	0	-0.069	-0.049	48.797	0.002	0.002	0.000	0.000	0.000	0.000
223	A	237	ASP	-1	-0.896	-0.929	47.722	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	238	LEU	0	-0.015	-0.019	45.933	0.001	0.001	0.000	0.000	0.000	0.000
225	A	239	GLY	0	0.002	0.006	50.520	0.002	0.002	0.000	0.000	0.000	0.000
226	A	240	PRO	0	-0.038	-0.043	52.170	0.001	0.001	0.000	0.000	0.000	0.000
227	A	241	THR	0	0.091	0.042	53.262	0.001	0.001	0.000	0.000	0.000	0.000
228	A	242	LEU	0	0.033	0.023	48.568	0.001	0.001	0.000	0.000	0.000	0.000
229	A	243	ARG	1	0.921	0.957	53.220	0.007	0.007	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.986	-0.976	56.242	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	245	CYS	0	-0.025	-0.011	54.538	0.000	0.000	0.000	0.000	0.000	0.000
232	A	246	GLY	0	-0.024	-0.001	56.538	0.001	0.001	0.000	0.000	0.000	0.000
233	A	247	PHE	0	-0.064	-0.017	50.683	0.001	0.001	0.000	0.000	0.000	0.000
234	A	248	SER	0	-0.003	-0.009	54.201	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	249	GLN	0	0.034	-0.011	53.185	0.000	0.000	0.000	0.000	0.000	0.000
236	A	250	ALA	0	-0.005	0.004	52.212	0.000	0.000	0.000	0.000	0.000	0.000
237	A	251	THR	0	-0.038	-0.048	49.650	0.000	0.000	0.000	0.000	0.000	0.000
238	A	252	ILE	0	0.038	0.033	48.554	0.000	0.000	0.000	0.000	0.000	0.000
239	A	253	ALA	0	0.038	0.019	47.492	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	254	LYS	1	0.916	0.954	45.407	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	255	ILE	0	-0.029	-0.007	43.664	0.001	0.001	0.000	0.000	0.000	0.000
242	A	256	ALA	0	0.009	0.002	42.406	0.000	0.000	0.000	0.000	0.000	0.000
243	A	257	GLY	0	0.000	0.012	42.297	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	258	ASN	0	-0.004	0.022	38.099	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	ILE	0	0.036	0.005	32.403	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	260	GLY	0	0.030	0.012	36.043	0.002	0.002	0.000	0.000	0.000	0.000
247	A	261	GLY	0	0.021	0.028	37.202	0.002	0.002	0.000	0.000	0.000	0.000
248	A	262	ALA	0	0.022	-0.002	40.182	0.001	0.001	0.000	0.000	0.000	0.000
249	A	263	GLN	0	-0.004	-0.007	36.846	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	264	ALA	0	-0.033	-0.016	39.937	0.002	0.002	0.000	0.000	0.000	0.000
251	A	265	LEU	0	-0.013	-0.014	41.640	0.002	0.002	0.000	0.000	0.000	0.000
252	A	266	GLN	0	0.022	0.003	42.898	0.000	0.000	0.000	0.000	0.000	0.000
253	A	267	MET	0	0.029	0.015	39.786	0.000	0.000	0.000	0.000	0.000	0.000
254	A	268	VAL	0	-0.036	-0.013	43.639	0.002	0.002	0.000	0.000	0.000	0.000
255	A	269	LEU	0	-0.033	-0.007	46.623	0.001	0.001	0.000	0.000	0.000	0.000
256	A	270	ASP	-1	-0.850	-0.923	45.024	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	271	LEU	0	0.001	0.001	42.571	0.001	0.001	0.000	0.000	0.000	0.000
258	A	272	GLY	0	-0.008	0.002	47.093	0.002	0.002	0.000	0.000	0.000	0.000
259	A	273	PRO	0	-0.004	-0.008	49.647	0.002	0.002	0.000	0.000	0.000	0.000
260	A	274	ALA	0	0.007	0.010	48.934	0.001	0.001	0.000	0.000	0.000	0.000
261	A	275	LEU	0	0.019	-0.001	45.353	0.002	0.002	0.000	0.000	0.000	0.000
262	A	276	GLY	0	-0.029	-0.012	49.734	0.002	0.002	0.000	0.000	0.000	0.000
263	A	277	LYS	1	0.907	0.950	52.881	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	278	ARG	1	0.854	0.922	49.120	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	279	GLY	0	-0.012	0.000	52.067	0.002	0.002	0.000	0.000	0.000	0.000
266	A	280	PHE	0	-0.021	-0.003	46.374	0.000	0.000	0.000	0.000	0.000	0.000
267	A	281	SER	0	0.063	0.027	51.260	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	282	GLN	0	0.077	0.018	51.264	0.000	0.000	0.000	0.000	0.000	0.000
269	A	283	ALA	0	-0.007	-0.002	50.922	0.000	0.000	0.000	0.000	0.000	0.000
270	A	284	THR	0	-0.038	-0.017	47.561	0.001	0.001	0.000	0.000	0.000	0.000
271	A	285	ILE	0	0.053	0.022	46.716	0.001	0.001	0.000	0.000	0.000	0.000
272	A	286	ALA	0	0.030	0.017	45.687	0.000	0.000	0.000	0.000	0.000	0.000
273	A	287	LYS	1	0.881	0.935	45.312	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	288	ILE	0	-0.020	0.000	41.344	0.001	0.001	0.000	0.000	0.000	0.000
275	A	289	ALA	0	-0.010	0.002	41.138	0.000	0.000	0.000	0.000	0.000	0.000
276	A	290	GLY	0	0.005	0.005	42.160	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	291	ASN	0	-0.032	-0.021	37.730	0.001	0.001	0.000	0.000	0.000	0.000
278	A	292	ILE	0	0.043	0.019	32.759	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	293	GLY	0	-0.003	-0.002	34.387	0.003	0.003	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.023	0.024	35.224	0.002	0.002	0.000	0.000	0.000	0.000
281	A	295	ALA	0	0.035	0.003	37.390	0.001	0.001	0.000	0.000	0.000	0.000
282	A	296	GLN	0	-0.018	-0.013	32.949	0.002	0.002	0.000	0.000	0.000	0.000
283	A	297	ALA	0	-0.023	-0.003	36.310	0.002	0.002	0.000	0.000	0.000	0.000
284	A	298	LEU	0	-0.002	-0.003	38.194	0.002	0.002	0.000	0.000	0.000	0.000
285	A	299	GLN	0	0.011	0.003	37.986	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	300	THR	0	-0.015	-0.002	36.173	0.002	0.002	0.000	0.000	0.000	0.000
287	A	301	VAL	0	-0.038	-0.038	38.522	0.002	0.002	0.000	0.000	0.000	0.000
288	A	302	LEU	0	-0.050	-0.033	41.699	0.001	0.001	0.000	0.000	0.000	0.000
289	A	303	ASP	-1	-0.826	-0.889	39.494	0.007	0.007	0.000	0.000	0.000	0.000
290	A	304	LEU	0	-0.055	-0.047	36.774	0.003	0.003	0.000	0.000	0.000	0.000
291	A	305	GLU	-1	-0.841	-0.914	40.976	0.018	0.018	0.000	0.000	0.000	0.000
292	A	306	PRO	0	0.018	0.034	43.392	0.002	0.002	0.000	0.000	0.000	0.000
293	A	307	ALA	0	0.063	0.018	40.881	0.002	0.002	0.000	0.000	0.000	0.000
294	A	308	LEU	0	-0.050	-0.021	39.270	0.004	0.004	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.071	-0.045	43.094	0.001	0.001	0.000	0.000	0.000	0.000
296	A	310	GLU	-1	-0.971	-0.969	45.666	0.028	0.028	0.000	0.000	0.000	0.000
297	A	311	ARG	1	0.867	0.931	38.998	-0.042	-0.042	0.000	0.000	0.000	0.000
298	A	312	GLY	0	-0.009	0.015	44.793	0.002	0.002	0.000	0.000	0.000	0.000
299	A	313	PHE	0	-0.028	-0.011	40.485	0.000	0.000	0.000	0.000	0.000	0.000
300	A	314	SER	0	0.079	0.044	45.896	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	315	GLN	0	0.083	0.015	47.171	0.001	0.001	0.000	0.000	0.000	0.000
302	A	316	ALA	0	0.015	0.010	47.952	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	317	THR	0	-0.028	-0.025	43.892	0.001	0.001	0.000	0.000	0.000	0.000
304	A	318	ILE	0	-0.004	-0.003	42.860	0.002	0.002	0.000	0.000	0.000	0.000
305	A	319	ALA	0	0.027	0.008	42.497	0.000	0.000	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.851	0.947	41.026	-0.039	-0.039	0.000	0.000	0.000	0.000
307	A	321	MET	0	-0.031	-0.013	38.526	0.001	0.001	0.000	0.000	0.000	0.000
308	A	322	ALA	0	0.040	0.025	38.066	0.001	0.001	0.000	0.000	0.000	0.000
309	A	323	GLY	0	-0.022	0.007	39.381	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	324	ASN	0	-0.073	-0.036	36.876	0.003	0.003	0.000	0.000	0.000	0.000
311	A	325	ASN	0	0.075	0.030	33.050	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	326	GLY	0	-0.023	-0.015	31.779	0.005	0.005	0.000	0.000	0.000	0.000
313	A	327	GLY	0	0.070	0.039	32.730	0.005	0.005	0.000	0.000	0.000	0.000
314	A	328	ALA	0	-0.002	-0.004	33.752	0.003	0.003	0.000	0.000	0.000	0.000
315	A	329	GLN	0	0.002	-0.002	28.939	0.006	0.006	0.000	0.000	0.000	0.000
316	A	330	ALA	0	-0.033	-0.001	31.841	0.007	0.007	0.000	0.000	0.000	0.000
317	A	331	LEU	0	0.008	-0.010	34.051	0.004	0.004	0.000	0.000	0.000	0.000
318	A	332	GLN	0	0.064	0.031	32.222	0.005	0.005	0.000	0.000	0.000	0.000
319	A	333	THR	0	-0.004	-0.006	29.616	0.005	0.005	0.000	0.000	0.000	0.000
320	A	334	VAL	0	-0.018	-0.016	31.933	0.006	0.006	0.000	0.000	0.000	0.000
321	A	335	LEU	0	-0.011	0.001	35.300	0.001	0.001	0.000	0.000	0.000	0.000
322	A	336	ASP	-1	-0.919	-0.949	31.785	0.055	0.055	0.000	0.000	0.000	0.000
323	A	337	LEU	0	-0.065	-0.047	29.063	0.006	0.006	0.000	0.000	0.000	0.000
324	A	338	GLU	-1	-0.830	-0.899	33.589	0.056	0.056	0.000	0.000	0.000	0.000
325	A	339	PRO	0	0.008	-0.005	36.215	0.001	0.001	0.000	0.000	0.000	0.000
326	A	340	ALA	0	0.044	0.010	33.143	0.001	0.001	0.000	0.000	0.000	0.000
327	A	341	LEU	0	0.004	-0.014	33.002	0.002	0.002	0.000	0.000	0.000	0.000
328	A	342	ARG	1	0.827	0.914	36.127	-0.053	-0.053	0.000	0.000	0.000	0.000
329	A	343	LYS	1	0.882	0.955	37.585	-0.065	-0.065	0.000	0.000	0.000	0.000
330	A	344	ARG	1	0.889	0.974	30.034	-0.114	-0.114	0.000	0.000	0.000	0.000
331	A	345	ASP	-1	-0.843	-0.927	37.902	0.082	0.082	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.058	-0.028	35.211	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	347	ARG	1	0.984	0.993	40.275	-0.058	-0.058	0.000	0.000	0.000	0.000
334	A	348	GLN	0	0.035	-0.006	42.175	0.002	0.002	0.000	0.000	0.000	0.000
335	A	349	ALA	0	0.008	-0.004	42.515	0.000	0.000	0.000	0.000	0.000	0.000
336	A	350	ASP	-1	-0.908	-0.961	39.781	0.059	0.059	0.000	0.000	0.000	0.000
337	A	351	ILE	0	0.029	0.007	37.218	0.002	0.002	0.000	0.000	0.000	0.000
338	A	352	ILE	0	0.017	0.000	37.915	0.000	0.000	0.000	0.000	0.000	0.000
339	A	353	LYS	1	0.908	0.959	39.496	-0.053	-0.053	0.000	0.000	0.000	0.000
340	A	354	ILE	0	-0.041	-0.012	33.374	0.000	0.000	0.000	0.000	0.000	0.000
341	A	355	ALA	0	0.037	0.013	34.133	0.003	0.003	0.000	0.000	0.000	0.000
342	A	356	GLY	0	-0.064	-0.017	35.829	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	357	ASN	0	-0.026	-0.017	35.069	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	358	ASP	-1	-0.805	-0.915	33.180	0.031	0.031	0.000	0.000	0.000	0.000
345	A	359	GLY	0	-0.029	-0.013	30.101	0.005	0.005	0.000	0.000	0.000	0.000
346	A	360	GLY	0	0.048	0.024	30.287	0.008	0.008	0.000	0.000	0.000	0.000
347	A	361	ALA	0	0.012	-0.001	29.225	0.005	0.005	0.000	0.000	0.000	0.000
348	A	362	GLN	0	0.014	0.000	24.421	0.016	0.016	0.000	0.000	0.000	0.000
349	A	363	ALA	0	-0.008	0.004	27.348	0.012	0.012	0.000	0.000	0.000	0.000
350	A	364	LEU	0	0.027	0.003	29.797	0.007	0.007	0.000	0.000	0.000	0.000
351	A	365	GLN	0	0.026	0.017	24.815	0.013	0.013	0.000	0.000	0.000	0.000
352	A	366	ALA	0	0.030	0.023	25.719	0.012	0.012	0.000	0.000	0.000	0.000
353	A	367	VAL	0	-0.011	-0.011	26.720	0.007	0.007	0.000	0.000	0.000	0.000
354	A	368	ILE	0	-0.071	-0.044	27.950	0.003	0.003	0.000	0.000	0.000	0.000
355	A	369	GLU	-1	-0.948	-0.965	21.178	0.216	0.216	0.000	0.000	0.000	0.000
356	A	370	HIS	1	0.900	0.954	22.082	-0.186	-0.186	0.000	0.000	0.000	0.000
357	A	371	GLY	0	0.074	0.048	27.076	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	372	PRO	0	-0.080	-0.053	29.251	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	373	THR	0	0.056	0.029	25.755	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	374	LEU	0	0.022	0.020	28.936	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	375	ARG	1	0.868	0.926	31.174	-0.112	-0.112	0.000	0.000	0.000	0.000
362	A	376	GLN	0	-0.032	-0.002	28.612	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	377	HIS	0	0.030	0.006	27.577	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	378	GLY	0	0.041	0.041	32.843	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	379	PHE	0	-0.055	0.001	31.946	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	380	ASN	0	0.026	0.002	36.567	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	381	LEU	0	0.054	0.004	37.585	0.002	0.002	0.000	0.000	0.000	0.000
368	A	382	ALA	0	-0.030	-0.011	38.669	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.885	-0.949	37.351	0.075	0.075	0.000	0.000	0.000	0.000
370	A	384	ILE	0	0.033	0.009	32.716	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	385	VAL	0	-0.007	-0.003	34.745	0.000	0.000	0.000	0.000	0.000	0.000
372	A	386	LYS	1	0.862	0.943	37.300	-0.068	-0.068	0.000	0.000	0.000	0.000
373	A	387	MET	0	-0.024	-0.003	32.797	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	388	ALA	0	0.043	0.024	32.465	0.002	0.002	0.000	0.000	0.000	0.000
375	A	389	GLY	0	-0.063	-0.014	33.438	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	390	ASN	0	-0.045	-0.030	34.245	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	391	ILE	0	0.067	0.021	32.311	0.004	0.004	0.000	0.000	0.000	0.000
378	A	392	GLY	0	-0.031	-0.014	29.144	0.002	0.002	0.000	0.000	0.000	0.000
379	A	393	GLY	0	0.058	0.027	29.463	0.006	0.006	0.000	0.000	0.000	0.000
380	A	394	ALA	0	-0.007	-0.012	25.506	0.006	0.006	0.000	0.000	0.000	0.000
381	A	395	GLN	0	-0.009	-0.013	22.492	0.015	0.015	0.000	0.000	0.000	0.000
382	A	396	ALA	0	-0.023	0.008	25.912	0.007	0.007	0.000	0.000	0.000	0.000
383	A	397	LEU	0	0.016	-0.008	27.843	0.003	0.003	0.000	0.000	0.000	0.000
384	A	398	GLN	0	-0.051	-0.020	21.303	0.006	0.006	0.000	0.000	0.000	0.000
385	A	399	ALA	0	0.041	0.024	24.165	0.011	0.011	0.000	0.000	0.000	0.000
386	A	400	VAL	0	-0.009	-0.007	25.690	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	401	LEU	0	-0.049	-0.032	24.277	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	402	ASP	-1	-0.874	-0.944	21.543	0.221	0.221	0.000	0.000	0.000	0.000
389	A	403	LEU	0	-0.011	-0.014	23.744	0.001	0.001	0.000	0.000	0.000	0.000
390	A	404	LYS	1	0.842	0.954	26.770	-0.144	-0.144	0.000	0.000	0.000	0.000
391	A	405	PRO	0	0.004	-0.005	26.416	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	406	VAL	0	0.103	0.058	26.622	-0.008	-0.008	0.000	0.000	0.000	0.000
393	A	407	LEU	0	-0.023	-0.011	29.674	-0.011	-0.011	0.000	0.000	0.000	0.000
394	A	408	ASP	-1	-0.888	-0.956	32.505	0.108	0.108	0.000	0.000	0.000	0.000
395	A	409	GLU	-1	-0.965	-0.978	29.899	0.126	0.126	0.000	0.000	0.000	0.000
396	A	410	HIS	0	-0.096	-0.048	30.979	-0.011	-0.011	0.000	0.000	0.000	0.000
397	A	411	GLY	0	0.000	0.014	35.672	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	412	PHE	0	-0.058	-0.030	35.329	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	413	SER	0	-0.011	-0.008	37.753	0.003	0.003	0.000	0.000	0.000	0.000
400	A	414	GLN	0	0.058	0.016	37.219	0.004	0.004	0.000	0.000	0.000	0.000
401	A	415	PRO	0	-0.050	-0.038	38.181	0.000	0.000	0.000	0.000	0.000	0.000
402	A	416	ASP	-1	-0.837	-0.954	39.473	0.061	0.061	0.000	0.000	0.000	0.000
403	A	417	ILE	0	0.075	0.054	33.366	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	418	VAL	0	-0.049	-0.044	35.685	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	419	LYS	1	0.855	0.940	37.244	-0.059	-0.059	0.000	0.000	0.000	0.000
406	A	420	MET	0	0.006	0.025	35.187	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	421	ALA	0	-0.002	-0.002	32.626	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	422	GLY	0	-0.040	-0.013	33.957	0.001	0.001	0.000	0.000	0.000	0.000
409	A	423	ASN	0	-0.033	0.004	36.336	-0.006	-0.006	0.000	0.000	0.000	0.000
410	A	424	ILE	0	0.058	0.004	34.048	0.004	0.004	0.000	0.000	0.000	0.000
411	A	425	GLY	0	-0.024	-0.008	31.068	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	426	GLY	0	0.060	0.043	31.944	0.000	0.000	0.000	0.000	0.000	0.000
413	A	427	ALA	0	-0.019	-0.020	26.591	0.003	0.003	0.000	0.000	0.000	0.000
414	A	428	GLN	0	-0.020	-0.014	26.130	0.003	0.003	0.000	0.000	0.000	0.000
415	A	429	ALA	0	-0.031	-0.004	29.565	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	430	LEU	0	0.029	0.002	29.571	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	431	GLN	0	0.069	0.028	24.414	-0.007	-0.007	0.000	0.000	0.000	0.000
418	A	432	ALA	0	-0.007	0.005	28.789	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	433	VAL	0	-0.009	-0.002	31.833	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	434	LEU	0	-0.050	-0.011	28.284	0.001	0.001	0.000	0.000	0.000	0.000
421	A	435	SER	0	-0.029	-0.019	28.604	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	436	LEU	0	-0.037	-0.011	30.938	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	437	GLY	0	0.026	-0.011	34.590	0.003	0.003	0.000	0.000	0.000	0.000
424	A	438	PRO	0	-0.026	-0.021	33.834	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	439	ALA	0	0.077	0.052	36.739	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	440	LEU	0	-0.042	-0.020	38.369	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	441	ARG	1	0.962	0.981	37.634	-0.064	-0.064	0.000	0.000	0.000	0.000
428	A	442	GLU	-1	-0.909	-0.951	39.877	0.045	0.045	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.862	0.952	40.144	-0.033	-0.033	0.000	0.000	0.000	0.000
430	A	444	GLY	0	0.027	0.031	45.344	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	445	PHE	0	-0.056	-0.011	43.967	0.000	0.000	0.000	0.000	0.000	0.000
432	A	446	SER	0	0.022	0.006	45.096	0.003	0.003	0.000	0.000	0.000	0.000
433	A	447	GLN	0	0.057	0.020	39.214	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	448	PRO	0	-0.017	-0.022	42.730	0.001	0.001	0.000	0.000	0.000	0.000
435	A	449	ASP	-1	-0.845	-0.935	44.774	0.037	0.037	0.000	0.000	0.000	0.000
436	A	450	ILE	0	0.023	0.009	38.886	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	451	VAL	0	-0.044	-0.031	39.703	0.001	0.001	0.000	0.000	0.000	0.000
438	A	452	LYS	1	0.893	0.949	41.187	-0.037	-0.037	0.000	0.000	0.000	0.000
439	A	453	ILE	0	-0.024	0.006	40.078	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.023	0.005	36.536	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	455	GLY	0	-0.014	0.009	37.641	0.003	0.003	0.000	0.000	0.000	0.000
442	A	456	ASN	0	-0.036	-0.019	39.823	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	457	THR	0	0.066	0.008	37.352	0.003	0.003	0.000	0.000	0.000	0.000
444	A	458	GLY	0	-0.037	-0.002	36.191	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	459	GLY	0	0.057	0.030	37.157	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	460	ALA	0	0.012	-0.006	32.480	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	461	GLN	0	-0.019	-0.009	34.320	0.001	0.001	0.000	0.000	0.000	0.000
448	A	462	ALA	0	-0.021	-0.009	36.361	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	463	LEU	0	0.037	0.014	35.770	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	464	GLN	0	0.004	0.016	34.557	0.003	0.003	0.000	0.000	0.000	0.000
451	A	465	ALA	0	-0.001	-0.005	37.281	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	466	VAL	0	-0.004	-0.008	40.642	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	467	LEU	0	-0.021	-0.005	37.198	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	468	ASP	-1	-0.917	-0.959	38.849	0.020	0.020	0.000	0.000	0.000	0.000
455	A	469	LEU	0	-0.043	-0.033	41.453	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	470	GLU	-1	-0.895	-0.973	44.757	0.025	0.025	0.000	0.000	0.000	0.000
457	A	471	LEU	0	0.024	0.013	45.143	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	472	THR	0	0.006	0.007	47.006	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	473	LEU	0	-0.009	-0.012	48.244	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	474	VAL	0	-0.036	-0.021	50.829	0.000	0.000	0.000	0.000	0.000	0.000
461	A	475	GLU	-1	-0.945	-0.969	52.526	0.012	0.012	0.000	0.000	0.000	0.000
462	A	476	HIS	0	-0.097	-0.057	53.417	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	477	GLY	0	-0.034	0.006	55.455	0.000	0.000	0.000	0.000	0.000	0.000
464	A	478	PHE	0	-0.054	-0.028	53.257	0.000	0.000	0.000	0.000	0.000	0.000
465	A	479	SER	0	-0.017	-0.065	53.544	0.001	0.001	0.000	0.000	0.000	0.000
466	A	480	GLN	0	0.068	0.015	48.181	0.001	0.001	0.000	0.000	0.000	0.000
467	A	481	PRO	0	0.042	0.027	49.995	0.001	0.001	0.000	0.000	0.000	0.000
468	A	482	ASP	-1	-0.894	-0.933	51.778	0.022	0.022	0.000	0.000	0.000	0.000
469	A	483	ILE	0	0.059	0.043	46.639	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	484	VAL	0	-0.052	-0.025	46.450	0.001	0.001	0.000	0.000	0.000	0.000
471	A	485	ARG	1	0.880	0.960	47.836	-0.022	-0.022	0.000	0.000	0.000	0.000
472	A	486	ILE	0	0.048	0.008	48.047	0.001	0.001	0.000	0.000	0.000	0.000
473	A	487	THR	0	-0.033	-0.004	43.693	0.001	0.001	0.000	0.000	0.000	0.000
474	A	488	GLY	0	-0.023	0.000	44.550	0.002	0.002	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.091	-0.046	46.046	0.002	0.002	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.923	0.950	43.893	-0.036	-0.036	0.000	0.000	0.000	0.000
477	A	491	GLY	0	0.036	0.047	44.880	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	492	GLY	0	-0.015	-0.021	42.803	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	493	ALA	0	0.071	0.018	40.087	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	494	GLN	0	-0.021	-0.018	40.405	-0.004	-0.004	0.000	0.000	0.000	0.000
481	A	495	ALA	0	0.028	0.014	44.055	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	496	LEU	0	0.031	0.029	44.094	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	497	GLN	0	-0.008	-0.003	41.443	0.001	0.001	0.000	0.000	0.000	0.000
484	A	498	ALA	0	-0.007	-0.010	46.214	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	499	VAL	0	0.022	-0.002	49.214	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	500	LEU	0	-0.006	0.005	48.152	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	501	ALA	0	-0.025	-0.009	49.478	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	502	LEU	0	-0.013	-0.005	51.434	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	503	GLU	-1	-0.836	-0.926	54.215	0.010	0.010	0.000	0.000	0.000	0.000
490	A	504	LEU	0	0.070	0.034	56.056	0.000	0.000	0.000	0.000	0.000	0.000
491	A	505	THR	0	0.022	0.015	57.290	0.000	0.000	0.000	0.000	0.000	0.000
492	A	506	LEU	0	-0.068	-0.043	56.439	0.000	0.000	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.856	0.940	58.243	-0.010	-0.010	0.000	0.000	0.000	0.000
494	A	508	GLU	-1	-0.944	-0.958	62.050	0.002	0.002	0.000	0.000	0.000	0.000
495	A	509	ARG	1	0.856	0.933	61.816	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	510	GLY	0	-0.002	0.008	64.923	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	-0.032	-0.005	61.651	0.001	0.001	0.000	0.000	0.000	0.000
498	A	512	SER	0	0.028	0.020	63.055	0.000	0.000	0.000	0.000	0.000	0.000
499	A	513	GLN	0	0.069	0.033	56.971	0.000	0.000	0.000	0.000	0.000	0.000
500	A	514	PRO	0	0.002	-0.006	58.454	0.001	0.001	0.000	0.000	0.000	0.000
501	A	515	ASP	-1	-0.871	-0.934	59.350	0.013	0.013	0.000	0.000	0.000	0.000
502	A	516	ILE	0	0.020	0.001	55.167	0.001	0.001	0.000	0.000	0.000	0.000
503	A	517	VAL	0	-0.049	-0.021	54.121	0.001	0.001	0.000	0.000	0.000	0.000
504	A	518	LYS	1	0.850	0.928	54.525	-0.015	-0.015	0.000	0.000	0.000	0.000
505	A	519	ILE	0	-0.008	-0.005	55.101	0.001	0.001	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.043	0.034	51.062	0.000	0.000	0.000	0.000	0.000	0.000
507	A	521	GLY	0	-0.046	-0.002	50.670	0.001	0.001	0.000	0.000	0.000	0.000
508	A	522	ASN	0	-0.058	-0.047	50.585	0.000	0.000	0.000	0.000	0.000	0.000
509	A	523	SER	0	0.031	0.025	46.662	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	GLY	0	-0.010	-0.027	47.157	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	525	GLY	0	0.052	0.020	48.682	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	526	ALA	0	-0.002	-0.002	47.518	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	527	GLN	0	-0.035	-0.018	46.886	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	528	ALA	0	0.005	-0.002	50.920	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	529	LEU	0	-0.002	0.013	51.452	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	530	GLN	0	0.011	-0.010	52.693	0.000	0.000	0.000	0.000	0.000	0.000
517	A	531	ALA	0	0.004	0.003	54.703	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	532	VAL	0	0.011	-0.009	56.645	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	533	LEU	0	-0.018	0.012	56.237	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.874	-0.922	56.576	0.002	0.002	0.000	0.000	0.000	0.000
521	A	535	LEU	0	-0.056	-0.034	60.024	0.000	0.000	0.000	0.000	0.000	0.000
522	A	536	GLU	-1	-0.899	-0.974	62.537	0.005	0.005	0.000	0.000	0.000	0.000
523	A	537	LEU	0	0.036	0.012	64.498	0.000	0.000	0.000	0.000	0.000	0.000
524	A	538	THR	0	0.040	0.014	65.754	0.000	0.000	0.000	0.000	0.000	0.000
525	A	539	PHE	0	-0.016	-0.011	62.792	0.000	0.000	0.000	0.000	0.000	0.000
526	A	540	ARG	1	0.957	0.999	67.810	-0.006	-0.006	0.000	0.000	0.000	0.000
527	A	541	GLU	-1	-0.948	-0.976	70.352	0.002	0.002	0.000	0.000	0.000	0.000
528	A	542	ARG	1	0.818	0.921	68.152	-0.004	-0.004	0.000	0.000	0.000	0.000
529	A	543	GLY	0	-0.021	0.004	72.225	0.000	0.000	0.000	0.000	0.000	0.000
530	A	544	PHE	0	-0.101	-0.057	68.662	0.000	0.000	0.000	0.000	0.000	0.000
531	A	545	SER	0	-0.042	-0.046	70.380	0.000	0.000	0.000	0.000	0.000	0.000
532	A	546	GLN	0	0.035	0.001	66.442	0.001	0.001	0.000	0.000	0.000	0.000
533	A	547	ALA	0	0.040	0.021	65.568	0.000	0.000	0.000	0.000	0.000	0.000
534	A	548	ASP	-1	-0.832	-0.910	65.487	0.010	0.010	0.000	0.000	0.000	0.000
535	A	549	ILE	0	0.034	0.021	62.321	0.000	0.000	0.000	0.000	0.000	0.000
536	A	550	VAL	0	0.027	0.014	60.591	0.001	0.001	0.000	0.000	0.000	0.000
537	A	551	LYS	1	0.799	0.914	60.680	-0.013	-0.013	0.000	0.000	0.000	0.000
538	A	552	ILE	0	-0.035	-0.019	60.641	0.001	0.001	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.006	0.005	57.861	0.000	0.000	0.000	0.000	0.000	0.000
540	A	554	GLY	0	-0.007	0.018	56.521	0.001	0.001	0.000	0.000	0.000	0.000
541	A	555	ASN	0	-0.067	-0.050	55.345	0.001	0.001	0.000	0.000	0.000	0.000
542	A	556	ASP	-1	-0.826	-0.918	50.593	0.024	0.024	0.000	0.000	0.000	0.000
543	A	557	GLY	0	-0.070	-0.038	51.617	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	558	GLY	0	0.082	0.040	52.719	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	559	THR	0	0.011	0.010	52.689	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	560	GLN	0	-0.010	0.011	53.297	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	561	ALA	0	-0.013	-0.010	56.052	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	562	LEU	0	-0.011	-0.001	57.906	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	563	HIS	0	0.013	-0.026	56.849	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.012	0.014	60.131	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	565	VAL	0	0.031	0.009	61.785	0.000	0.000	0.000	0.000	0.000	0.000
552	A	566	LEU	0	-0.012	-0.001	63.607	0.000	0.000	0.000	0.000	0.000	0.000
553	A	567	ASP	-1	-0.908	-0.939	61.735	0.003	0.003	0.000	0.000	0.000	0.000
554	A	568	LEU	0	-0.076	-0.042	63.449	0.000	0.000	0.000	0.000	0.000	0.000
555	A	569	GLU	-1	-0.866	-0.945	67.336	0.005	0.005	0.000	0.000	0.000	0.000
556	A	570	ARG	1	0.963	0.989	69.698	-0.003	-0.003	0.000	0.000	0.000	0.000
557	A	571	MET	0	0.045	0.012	69.007	0.000	0.000	0.000	0.000	0.000	0.000
558	A	572	LEU	0	-0.014	-0.006	67.545	0.000	0.000	0.000	0.000	0.000	0.000
559	A	573	GLY	0	0.018	0.018	72.077	0.000	0.000	0.000	0.000	0.000	0.000
560	A	574	ASP	-1	-0.921	-0.947	74.938	0.004	0.004	0.000	0.000	0.000	0.000
561	A	575	ARG	1	0.801	0.907	71.205	-0.006	-0.006	0.000	0.000	0.000	0.000
562	A	576	GLY	0	0.005	-0.003	76.294	0.000	0.000	0.000	0.000	0.000	0.000
563	A	577	PHE	0	-0.069	-0.011	72.862	0.000	0.000	0.000	0.000	0.000	0.000
564	A	578	SER	0	0.023	0.011	74.936	0.000	0.000	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.928	0.929	72.348	-0.006	-0.006	0.000	0.000	0.000	0.000
566	A	580	ALA	0	0.012	0.008	71.080	0.000	0.000	0.000	0.000	0.000	0.000
567	A	581	ASP	-1	-0.812	-0.910	70.882	0.011	0.011	0.000	0.000	0.000	0.000
568	A	582	ILE	0	-0.025	-0.016	67.414	0.001	0.001	0.000	0.000	0.000	0.000
569	A	583	VAL	0	-0.005	-0.001	66.290	0.000	0.000	0.000	0.000	0.000	0.000
570	A	584	ASN	0	-0.043	-0.040	65.472	0.001	0.001	0.000	0.000	0.000	0.000
571	A	585	VAL	0	-0.023	0.003	64.684	0.001	0.001	0.000	0.000	0.000	0.000
572	A	586	ALA	0	-0.003	-0.003	62.531	0.001	0.001	0.000	0.000	0.000	0.000
573	A	587	GLY	0	-0.020	0.005	61.058	0.000	0.000	0.000	0.000	0.000	0.000
574	A	588	ASN	0	-0.018	-0.015	59.257	0.001	0.001	0.000	0.000	0.000	0.000
575	A	589	ASN	0	0.043	0.016	52.619	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	590	GLY	0	-0.019	-0.018	55.595	0.000	0.000	0.000	0.000	0.000	0.000
577	A	591	GLY	0	0.071	0.058	56.604	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	592	ALA	0	0.041	0.016	57.211	-0.001	-0.001	0.000	0.000	0.000	0.000
579	A	593	GLN	0	-0.045	-0.038	56.194	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	594	ALA	0	-0.050	-0.029	59.000	0.000	0.000	0.000	0.000	0.000	0.000
581	A	595	LEU	0	0.044	0.021	61.905	0.000	0.000	0.000	0.000	0.000	0.000
582	A	596	LYS	1	0.943	0.969	57.920	-0.009	-0.009	0.000	0.000	0.000	0.000
583	A	597	ALA	0	-0.032	-0.011	62.421	0.000	0.000	0.000	0.000	0.000	0.000
584	A	598	VAL	0	0.049	0.025	64.297	0.000	0.000	0.000	0.000	0.000	0.000
585	A	599	LEU	0	0.007	-0.004	66.969	0.000	0.000	0.000	0.000	0.000	0.000
586	A	600	GLU	-1	-0.945	-0.978	63.262	0.009	0.009	0.000	0.000	0.000	0.000
587	A	601	HIS	0	-0.058	-0.027	64.952	0.001	0.001	0.000	0.000	0.000	0.000
588	A	602	GLU	-1	-0.806	-0.892	69.106	0.008	0.008	0.000	0.000	0.000	0.000
589	A	603	ALA	0	0.017	0.005	71.957	0.000	0.000	0.000	0.000	0.000	0.000
590	A	604	THR	0	0.026	0.000	71.606	0.000	0.000	0.000	0.000	0.000	0.000
591	A	605	LEU	0	-0.002	-0.001	69.991	0.000	0.000	0.000	0.000	0.000	0.000
592	A	606	ASN	0	-0.017	0.002	73.849	0.000	0.000	0.000	0.000	0.000	0.000
593	A	607	GLU	-1	-0.948	-0.971	76.952	0.008	0.008	0.000	0.000	0.000	0.000
594	A	608	ARG	1	0.865	0.947	70.921	-0.011	-0.011	0.000	0.000	0.000	0.000
595	A	609	GLY	0	0.011	0.009	76.924	0.001	0.001	0.000	0.000	0.000	0.000
596	A	610	PHE	0	-0.041	-0.016	73.185	0.000	0.000	0.000	0.000	0.000	0.000
597	A	611	SER	0	0.011	-0.001	76.560	0.000	0.000	0.000	0.000	0.000	0.000
598	A	612	ARG	1	0.881	0.916	75.302	-0.008	-0.008	0.000	0.000	0.000	0.000
599	A	613	ALA	0	0.018	-0.007	74.350	0.000	0.000	0.000	0.000	0.000	0.000
600	A	614	ASP	-1	-0.838	-0.904	73.754	0.013	0.013	0.000	0.000	0.000	0.000
601	A	615	ILE	0	0.013	0.013	69.736	0.001	0.001	0.000	0.000	0.000	0.000
602	A	616	VAL	0	0.005	0.009	69.270	0.001	0.001	0.000	0.000	0.000	0.000
603	A	617	LYS	1	0.948	0.971	68.911	-0.013	-0.013	0.000	0.000	0.000	0.000
604	A	618	ILE	0	-0.036	-0.017	66.426	0.001	0.001	0.000	0.000	0.000	0.000
605	A	619	ALA	0	-0.040	-0.032	65.069	0.001	0.001	0.000	0.000	0.000	0.000
606	A	620	GLY	0	-0.010	0.022	64.259	0.000	0.000	0.000	0.000	0.000	0.000
607	A	621	ASN	0	-0.033	-0.022	62.040	0.001	0.001	0.000	0.000	0.000	0.000
608	A	622	GLY	0	0.041	0.019	58.152	0.000	0.000	0.000	0.000	0.000	0.000
609	A	623	GLY	0	-0.032	-0.027	57.853	0.001	0.001	0.000	0.000	0.000	0.000
610	A	624	GLY	0	0.064	0.048	58.648	0.000	0.000	0.000	0.000	0.000	0.000
611	A	625	ALA	0	-0.006	-0.016	59.067	0.000	0.000	0.000	0.000	0.000	0.000
612	A	626	GLN	0	-0.048	-0.030	56.921	0.000	0.000	0.000	0.000	0.000	0.000
613	A	627	ALA	0	-0.003	-0.002	60.199	0.000	0.000	0.000	0.000	0.000	0.000
614	A	628	LEU	0	0.049	0.029	63.259	0.000	0.000	0.000	0.000	0.000	0.000
615	A	629	LYS	1	0.920	0.975	60.721	-0.013	-0.013	0.000	0.000	0.000	0.000
616	A	630	ALA	0	-0.031	-0.022	62.467	0.000	0.000	0.000	0.000	0.000	0.000
617	A	631	VAL	0	-0.024	-0.008	64.320	0.000	0.000	0.000	0.000	0.000	0.000
618	A	632	LEU	0	-0.032	-0.013	66.927	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	633	GLU	-1	-0.961	-0.986	62.381	0.017	0.017	0.000	0.000	0.000	0.000
620	A	634	HIS	0	-0.067	-0.050	63.781	0.001	0.001	0.000	0.000	0.000	0.000
621	A	635	GLU	-1	-0.823	-0.908	68.484	0.012	0.012	0.000	0.000	0.000	0.000
622	A	636	ALA	0	0.062	0.040	71.787	0.000	0.000	0.000	0.000	0.000	0.000
623	A	637	THR	0	-0.002	-0.025	70.376	0.000	0.000	0.000	0.000	0.000	0.000
624	A	638	LEU	0	-0.028	-0.015	69.013	0.001	0.001	0.000	0.000	0.000	0.000
625	A	639	ASP	-1	-0.880	-0.935	72.839	0.013	0.013	0.000	0.000	0.000	0.000
626	A	640	GLU	-1	-0.955	-0.959	74.325	0.015	0.015	0.000	0.000	0.000	0.000
627	A	641	ARG	1	0.847	0.922	68.815	-0.018	-0.018	0.000	0.000	0.000	0.000
628	A	642	GLY	0	-0.035	-0.014	75.731	0.000	0.000	0.000	0.000	0.000	0.000
629	A	643	PHE	0	-0.067	-0.019	72.158	0.000	0.000	0.000	0.000	0.000	0.000
630	A	644	SER	0	0.026	0.018	76.219	-0.001	-0.001	0.000	0.000	0.000	0.000
631	A	645	ARG	1	0.903	0.936	75.316	-0.012	-0.012	0.000	0.000	0.000	0.000
632	A	646	ALA	0	0.026	0.001	75.105	0.000	0.000	0.000	0.000	0.000	0.000
633	A	647	ASP	-1	-0.825	-0.912	74.079	0.016	0.016	0.000	0.000	0.000	0.000
634	A	648	ILE	0	-0.025	-0.014	70.441	0.001	0.001	0.000	0.000	0.000	0.000
635	A	649	VAL	0	-0.042	-0.018	70.251	0.001	0.001	0.000	0.000	0.000	0.000
636	A	650	ARG	1	0.821	0.896	70.336	-0.017	-0.017	0.000	0.000	0.000	0.000
637	A	651	ILE	0	-0.033	-0.006	66.392	0.001	0.001	0.000	0.000	0.000	0.000
638	A	652	ALA	0	0.000	-0.004	65.763	0.001	0.001	0.000	0.000	0.000	0.000
639	A	653	GLY	0	0.001	0.028	65.454	0.000	0.000	0.000	0.000	0.000	0.000
640	A	654	ASN	0	-0.036	-0.032	63.611	0.000	0.000	0.000	0.000	0.000	0.000
641	A	655	GLY	0	0.048	0.021	60.141	0.000	0.000	0.000	0.000	0.000	0.000
642	A	656	GLY	0	-0.044	-0.034	58.664	0.001	0.001	0.000	0.000	0.000	0.000
643	A	657	GLY	0	0.067	0.046	59.443	0.000	0.000	0.000	0.000	0.000	0.000
644	A	658	ALA	0	0.004	-0.019	59.660	0.000	0.000	0.000	0.000	0.000	0.000
645	A	659	GLN	0	-0.055	-0.038	56.366	0.000	0.000	0.000	0.000	0.000	0.000
646	A	660	ALA	0	-0.015	-0.005	59.903	0.001	0.001	0.000	0.000	0.000	0.000
647	A	661	LEU	0	0.066	0.037	62.932	0.000	0.000	0.000	0.000	0.000	0.000
648	A	662	LYS	1	0.966	0.993	58.368	-0.021	-0.021	0.000	0.000	0.000	0.000
649	A	663	ALA	0	-0.030	-0.002	61.501	0.000	0.000	0.000	0.000	0.000	0.000
650	A	664	VAL	0	0.032	0.019	63.026	0.000	0.000	0.000	0.000	0.000	0.000
651	A	665	LEU	0	0.000	-0.002	65.376	0.000	0.000	0.000	0.000	0.000	0.000
652	A	666	GLU	-1	-0.948	-0.977	59.780	0.026	0.026	0.000	0.000	0.000	0.000
653	A	667	HIS	0	-0.081	-0.066	60.561	0.001	0.001	0.000	0.000	0.000	0.000
654	A	668	GLY	0	0.049	0.037	65.437	0.000	0.000	0.000	0.000	0.000	0.000
655	A	669	PRO	0	0.015	0.015	67.927	0.000	0.000	0.000	0.000	0.000	0.000
656	A	670	THR	0	0.066	0.010	66.049	0.000	0.000	0.000	0.000	0.000	0.000
657	A	671	LEU	0	-0.067	-0.029	66.027	0.001	0.001	0.000	0.000	0.000	0.000
658	A	672	ASN	0	0.069	0.031	69.761	0.000	0.000	0.000	0.000	0.000	0.000
659	A	673	GLU	-1	-0.926	-0.953	71.238	0.022	0.022	0.000	0.000	0.000	0.000
660	A	674	ARG	1	0.808	0.900	65.188	-0.027	-0.027	0.000	0.000	0.000	0.000
661	A	675	GLY	0	0.003	0.009	72.383	0.000	0.000	0.000	0.000	0.000	0.000
662	A	676	PHE	0	-0.091	-0.034	69.361	0.000	0.000	0.000	0.000	0.000	0.000
663	A	677	ASN	0	0.051	0.032	73.846	0.000	0.000	0.000	0.000	0.000	0.000
664	A	678	LEU	0	0.078	0.021	73.916	0.001	0.001	0.000	0.000	0.000	0.000
665	A	679	THR	0	0.039	0.004	74.204	0.000	0.000	0.000	0.000	0.000	0.000
666	A	680	ASP	-1	-0.834	-0.909	72.743	0.021	0.021	0.000	0.000	0.000	0.000
667	A	681	ILE	0	-0.065	-0.035	69.180	0.001	0.001	0.000	0.000	0.000	0.000
668	A	682	VAL	0	0.001	0.000	69.450	0.001	0.001	0.000	0.000	0.000	0.000
669	A	683	GLU	-1	-0.820	-0.894	70.157	0.019	0.019	0.000	0.000	0.000	0.000
670	A	684	MET	0	-0.105	-0.046	66.823	0.001	0.001	0.000	0.000	0.000	0.000
671	A	685	ALA	0	-0.027	-0.018	65.507	0.001	0.001	0.000	0.000	0.000	0.000
672	A	686	ALA	0	-0.020	0.015	65.907	0.000	0.000	0.000	0.000	0.000	0.000
673	A	687	ASN	0	0.013	0.008	64.476	-0.001	-0.001	0.000	0.000	0.000	0.000
674	A	688	SER	0	-0.016	-0.010	59.512	0.000	0.000	0.000	0.000	0.000	0.000
675	A	689	GLY	0	-0.017	-0.017	58.828	0.001	0.001	0.000	0.000	0.000	0.000
676	A	690	GLY	0	0.061	0.042	59.738	0.001	0.001	0.000	0.000	0.000	0.000
677	A	691	ALA	0	0.047	0.009	58.919	0.000	0.000	0.000	0.000	0.000	0.000
678	A	692	GLN	0	-0.071	-0.045	55.021	0.000	0.000	0.000	0.000	0.000	0.000
679	A	693	ALA	0	-0.012	0.007	58.902	0.001	0.001	0.000	0.000	0.000	0.000
680	A	694	LEU	0	0.076	0.041	62.110	0.000	0.000	0.000	0.000	0.000	0.000
681	A	695	LYS	1	0.920	0.967	56.668	-0.029	-0.029	0.000	0.000	0.000	0.000
682	A	696	ALA	0	-0.035	-0.024	59.057	0.001	0.001	0.000	0.000	0.000	0.000
683	A	697	VAL	0	0.026	0.015	60.358	0.001	0.001	0.000	0.000	0.000	0.000
684	A	698	LEU	0	-0.016	-0.002	61.265	0.000	0.000	0.000	0.000	0.000	0.000
685	A	699	GLU	-1	-0.924	-0.968	56.869	0.037	0.037	0.000	0.000	0.000	0.000
686	A	700	HIS	0	-0.087	-0.058	56.815	0.001	0.001	0.000	0.000	0.000	0.000
687	A	701	GLY	0	0.025	0.020	61.960	0.000	0.000	0.000	0.000	0.000	0.000
688	A	702	PRO	0	0.016	-0.009	64.259	0.000	0.000	0.000	0.000	0.000	0.000
689	A	703	THR	0	0.034	0.023	61.902	0.000	0.000	0.000	0.000	0.000	0.000
690	A	704	LEU	0	-0.028	-0.026	63.515	0.000	0.000	0.000	0.000	0.000	0.000
691	A	705	ARG	1	0.927	0.977	66.601	-0.026	-0.026	0.000	0.000	0.000	0.000
692	A	706	GLN	0	-0.016	-0.011	66.752	0.000	0.000	0.000	0.000	0.000	0.000
693	A	707	ARG	1	0.839	0.912	60.831	-0.036	-0.036	0.000	0.000	0.000	0.000
694	A	708	GLY	0	0.012	0.018	69.002	0.000	0.000	0.000	0.000	0.000	0.000
695	A	709	LEU	0	-0.057	-0.011	67.681	0.000	0.000	0.000	0.000	0.000	0.000
696	A	710	SER	0	-0.056	-0.009	71.497	0.000	0.000	0.000	0.000	0.000	0.000
697	A	711	LEU	0	0.034	-0.002	72.219	0.001	0.001	0.000	0.000	0.000	0.000
698	A	712	ILE	0	0.083	0.033	72.530	0.000	0.000	0.000	0.000	0.000	0.000
699	A	713	ASP	-1	-0.742	-0.879	70.960	0.025	0.025	0.000	0.000	0.000	0.000
700	A	714	ILE	0	-0.077	-0.033	67.028	0.001	0.001	0.000	0.000	0.000	0.000
701	A	715	VAL	0	0.046	0.020	68.258	0.001	0.001	0.000	0.000	0.000	0.000
702	A	716	GLU	-1	-0.871	-0.909	70.036	0.022	0.022	0.000	0.000	0.000	0.000
703	A	717	ILE	0	-0.070	-0.049	64.646	0.001	0.001	0.000	0.000	0.000	0.000
704	A	718	ALA	0	-0.020	-0.031	64.900	0.001	0.001	0.000	0.000	0.000	0.000
705	A	719	SER	0	-0.049	-0.041	65.267	0.000	0.000	0.000	0.000	0.000	0.000
706	A	720	ASN	0	0.042	0.051	66.610	-0.001	-0.001	0.000	0.000	0.000	0.000
707	A	721	GLY	0	-0.074	-0.034	63.983	0.000	0.000	0.000	0.000	0.000	0.000
708	A	722	GLY	0	-0.016	-0.007	61.558	0.001	0.001	0.000	0.000	0.000	0.000
709	A	723	ALA	0	0.050	0.004	58.059	0.001	0.001	0.000	0.000	0.000	0.000
710	A	724	GLN	0	-0.065	-0.043	54.338	0.002	0.002	0.000	0.000	0.000	0.000
711	A	725	ALA	0	0.015	0.002	57.799	0.001	0.001	0.000	0.000	0.000	0.000
712	A	726	LEU	0	0.066	0.054	60.945	0.000	0.000	0.000	0.000	0.000	0.000
713	A	727	LYS	1	0.938	0.964	53.850	-0.039	-0.039	0.000	0.000	0.000	0.000
714	A	728	ALA	0	-0.056	-0.021	57.855	0.001	0.001	0.000	0.000	0.000	0.000
715	A	729	VAL	0	0.067	0.033	58.773	0.001	0.001	0.000	0.000	0.000	0.000
716	A	730	LEU	0	-0.021	0.002	57.914	0.000	0.000	0.000	0.000	0.000	0.000
717	A	731	LYS	1	0.911	0.965	51.552	-0.049	-0.049	0.000	0.000	0.000	0.000
718	A	732	TYR	0	0.030	-0.003	53.438	0.001	0.001	0.000	0.000	0.000	0.000
719	A	733	GLY	0	0.057	0.052	59.875	0.000	0.000	0.000	0.000	0.000	0.000
720	A	734	PRO	0	0.014	-0.006	61.777	-0.001	-0.001	0.000	0.000	0.000	0.000
721	A	735	VAL	0	0.050	0.027	58.944	0.000	0.000	0.000	0.000	0.000	0.000
722	A	736	LEU	0	-0.026	-0.018	62.367	0.000	0.000	0.000	0.000	0.000	0.000
723	A	737	MET	0	0.010	0.005	64.629	-0.001	-0.001	0.000	0.000	0.000	0.000
724	A	738	GLN	0	-0.033	-0.012	62.224	0.000	0.000	0.000	0.000	0.000	0.000
725	A	739	ALA	0	-0.051	-0.016	64.669	0.000	0.000	0.000	0.000	0.000	0.000
726	A	740	GLY	0	-0.001	0.001	66.765	0.000	0.000	0.000	0.000	0.000	0.000
727	A	741	ARG	1	0.839	0.935	65.430	-0.033	-0.033	0.000	0.000	0.000	0.000
728	A	742	SER	0	0.034	0.016	69.732	0.000	0.000	0.000	0.000	0.000	0.000
729	A	743	ASN	0	0.032	-0.018	70.460	0.001	0.001	0.000	0.000	0.000	0.000
730	A	744	GLU	-1	-0.836	-0.928	71.082	0.024	0.024	0.000	0.000	0.000	0.000
731	A	745	GLU	-1	-0.876	-0.930	69.964	0.029	0.029	0.000	0.000	0.000	0.000
732	A	746	ILE	0	-0.050	-0.031	65.338	0.000	0.000	0.000	0.000	0.000	0.000
733	A	747	VAL	0	0.037	0.025	66.951	0.001	0.001	0.000	0.000	0.000	0.000
734	A	748	HIS	0	0.042	0.035	69.075	0.000	0.000	0.000	0.000	0.000	0.000
735	A	749	VAL	0	-0.056	-0.038	64.911	0.000	0.000	0.000	0.000	0.000	0.000
736	A	750	ALA	0	-0.010	-0.026	63.873	0.001	0.001	0.000	0.000	0.000	0.000
737	A	751	ALA	0	0.034	0.035	65.015	0.000	0.000	0.000	0.000	0.000	0.000
738	A	752	ARG	1	0.932	0.958	65.892	-0.026	-0.026	0.000	0.000	0.000	0.000
739	A	753	ARG	1	0.996	1.000	62.236	-0.024	-0.024	0.000	0.000	0.000	0.000
740	A	754	GLY	0	-0.012	-0.015	60.079	0.000	0.000	0.000	0.000	0.000	0.000
741	A	755	GLY	0	0.039	0.037	61.055	0.001	0.001	0.000	0.000	0.000	0.000
742	A	756	ALA	0	-0.005	-0.013	57.408	0.001	0.001	0.000	0.000	0.000	0.000
743	A	757	GLY	0	-0.029	-0.030	57.162	0.001	0.001	0.000	0.000	0.000	0.000
744	A	758	ARG	1	0.922	0.967	58.147	-0.029	-0.029	0.000	0.000	0.000	0.000
745	A	759	ILE	0	0.048	0.036	60.043	0.000	0.000	0.000	0.000	0.000	0.000
746	A	760	ARG	1	0.938	0.963	54.146	-0.041	-0.041	0.000	0.000	0.000	0.000
747	A	761	LYS	1	0.914	0.954	57.172	-0.036	-0.036	0.000	0.000	0.000	0.000
748	A	762	MET	0	-0.005	0.012	58.968	0.000	0.000	0.000	0.000	0.000	0.000
749	A	763	VAL	0	-0.005	0.004	57.719	0.000	0.000	0.000	0.000	0.000	0.000
750	A	764	ALA	0	0.001	-0.006	55.661	0.000	0.000	0.000	0.000	0.000	0.000
751	A	765	PRO	0	-0.015	0.002	56.583	0.001	0.001	0.000	0.000	0.000	0.000
752	A	766	LEU	0	-0.028	0.000	58.554	0.000	0.000	0.000	0.000	0.000	0.000
753	A	767	LEU	0	-0.039	-0.006	53.437	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)