FMO DATABASE

FMODB ID: ZV35N

Calculation Name: 4M57-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M57

Chain ID: A

ChEMBL ID:

UniProt ID: B8Y6I0

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	707
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13705582.252921
FMO2-HF: Nuclear repulsion	13426640.490916
FMO2-HF: Total energy	-278941.762005
FMO2-MP2: Total energy	-279736.712804

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:69:HIS)

Summations of interaction energy for fragment #1(A:69:HIS)

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.
-20.711	-11.215	5.893	-6.536	-8.849	-0.001

Interaction energy analysis for fragmet #1(A:69:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.006

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	71	PHE	0	-0.041	-0.031	3.241	-7.079	-1.908	0.089	-2.533	-2.727	0.009
4	A	72	LEU	0	-0.025	0.010	2.541	-5.157	-3.085	0.732	-0.930	-1.874	0.007
5	A	73	SER	0	0.038	0.018	4.902	-1.414	-1.400	-0.001	-0.011	-0.002	0.000
6	A	74	PRO	0	0.048	0.001	6.094	0.526	0.526	0.000	0.000	0.000	0.000
7	A	75	ASP	-1	-0.868	-0.931	7.088	1.130	1.130	0.000	0.000	0.000	0.000
8	A	76	ALA	0	0.013	0.000	7.139	-0.157	-0.157	0.000	0.000	0.000	0.000
9	A	77	GLN	0	-0.036	-0.019	2.502	-3.423	-2.186	5.068	-2.957	-3.348	-0.017
10	A	78	VAL	0	0.020	0.011	4.836	-0.783	-0.709	-0.001	-0.005	-0.067	0.000
11	A	79	LEU	0	0.004	0.009	8.127	-0.243	-0.243	0.000	0.000	0.000	0.000
12	A	80	VAL	0	0.018	0.001	4.756	-0.327	-0.261	-0.001	-0.002	-0.063	0.000
13	A	81	LEU	0	0.007	0.019	4.774	-0.522	-0.406	-0.001	-0.008	-0.107	0.000
14	A	82	ALA	0	-0.005	0.024	7.672	-0.256	-0.256	0.000	0.000	0.000	0.000
15	A	83	ILE	0	-0.025	-0.019	10.253	-0.136	-0.136	0.000	0.000	0.000	0.000
16	A	84	SER	0	-0.031	-0.040	8.469	-0.172	-0.172	0.000	0.000	0.000	0.000
17	A	85	SER	0	-0.054	-0.025	10.941	-0.174	-0.174	0.000	0.000	0.000	0.000
18	A	86	HIS	0	-0.021	-0.003	12.696	-0.081	-0.081	0.000	0.000	0.000	0.000
19	A	87	PRO	0	0.015	0.010	15.770	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	88	LEU	0	0.071	0.019	16.723	0.047	0.047	0.000	0.000	0.000	0.000
21	A	89	PRO	0	-0.015	-0.010	19.157	0.037	0.037	0.000	0.000	0.000	0.000
22	A	90	THR	0	0.007	0.006	21.287	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	91	LEU	0	-0.022	0.004	14.847	0.019	0.019	0.000	0.000	0.000	0.000
24	A	92	ALA	0	0.014	-0.005	18.820	0.044	0.044	0.000	0.000	0.000	0.000
25	A	93	ALA	0	0.009	0.019	20.762	0.032	0.032	0.000	0.000	0.000	0.000
26	A	94	PHE	0	0.026	0.008	13.761	0.014	0.014	0.000	0.000	0.000	0.000
27	A	95	LEU	0	0.011	0.002	14.419	0.050	0.050	0.000	0.000	0.000	0.000
28	A	96	ALA	0	0.031	0.012	17.823	0.041	0.041	0.000	0.000	0.000	0.000
29	A	97	SER	0	-0.089	-0.034	19.791	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	98	ARG	1	0.841	0.896	15.025	-0.706	-0.706	0.000	0.000	0.000	0.000
31	A	99	ARG	1	0.941	0.949	17.490	-0.425	-0.425	0.000	0.000	0.000	0.000
32	A	100	ASP	-1	-0.877	-0.899	19.315	0.584	0.584	0.000	0.000	0.000	0.000
33	A	101	GLU	-1	-0.840	-0.915	15.763	0.826	0.826	0.000	0.000	0.000	0.000
34	A	102	LEU	0	-0.014	0.002	13.013	0.172	0.172	0.000	0.000	0.000	0.000
35	A	103	LEU	0	-0.054	-0.030	15.706	0.100	0.100	0.000	0.000	0.000	0.000
36	A	104	ARG	1	0.850	0.921	16.853	-0.843	-0.843	0.000	0.000	0.000	0.000
37	A	105	ALA	0	-0.039	-0.007	11.616	0.105	0.105	0.000	0.000	0.000	0.000
38	A	106	ASP	-1	-0.769	-0.854	11.274	2.410	2.410	0.000	0.000	0.000	0.000
39	A	107	ILE	0	0.020	-0.014	10.826	0.459	0.459	0.000	0.000	0.000	0.000
40	A	108	THR	0	0.044	0.017	11.540	0.080	0.080	0.000	0.000	0.000	0.000
41	A	109	SER	0	-0.063	-0.069	7.314	0.425	0.425	0.000	0.000	0.000	0.000
42	A	110	LEU	0	-0.012	0.003	6.816	1.104	1.104	0.000	0.000	0.000	0.000
43	A	111	LEU	0	-0.013	0.008	7.649	0.020	0.020	0.000	0.000	0.000	0.000
44	A	112	LYS	1	0.934	0.967	6.955	-4.250	-4.250	0.000	0.000	0.000	0.000
45	A	113	ALA	0	-0.032	-0.011	3.386	-0.323	-0.056	0.008	-0.049	-0.225	0.000
46	A	114	LEU	0	0.003	0.000	5.049	-0.808	-0.743	-0.001	0.000	-0.062	0.000
47	A	115	GLU	-1	-0.795	-0.885	7.846	-0.128	-0.128	0.000	0.000	0.000	0.000
48	A	116	LEU	0	-0.100	-0.055	3.756	-0.804	-0.505	0.002	-0.035	-0.265	0.000
49	A	117	SER	0	-0.059	-0.026	5.170	-1.484	-1.369	-0.001	-0.006	-0.109	0.000
50	A	118	GLY	0	0.031	0.029	6.847	-0.377	-0.377	0.000	0.000	0.000	0.000
51	A	119	HIS	0	-0.039	-0.020	8.619	-0.140	-0.140	0.000	0.000	0.000	0.000
52	A	120	TRP	0	0.102	0.041	11.782	0.275	0.275	0.000	0.000	0.000	0.000
53	A	121	GLU	-1	-0.934	-0.964	13.748	0.157	0.157	0.000	0.000	0.000	0.000
54	A	122	TRP	0	-0.001	-0.021	12.200	0.038	0.038	0.000	0.000	0.000	0.000
55	A	123	ALA	0	-0.038	-0.006	11.664	0.106	0.106	0.000	0.000	0.000	0.000
56	A	124	LEU	0	0.022	0.001	13.088	0.030	0.030	0.000	0.000	0.000	0.000
57	A	125	ALA	0	-0.024	-0.008	16.250	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	126	LEU	0	-0.020	-0.012	11.327	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	127	LEU	0	0.013	0.006	15.483	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	128	ARG	1	0.814	0.852	17.134	-0.397	-0.397	0.000	0.000	0.000	0.000
61	A	129	TRP	0	-0.090	-0.037	16.821	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	130	ALA	0	0.039	0.005	17.145	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	131	GLY	0	-0.019	-0.017	19.285	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	132	LYS	1	0.888	0.957	22.213	-0.419	-0.419	0.000	0.000	0.000	0.000
65	A	133	GLU	-1	-0.882	-0.944	21.809	0.508	0.508	0.000	0.000	0.000	0.000
66	A	134	GLY	0	-0.012	-0.013	23.444	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	135	ALA	0	-0.027	-0.026	17.715	0.013	0.013	0.000	0.000	0.000	0.000
68	A	136	ALA	0	0.002	0.041	18.365	0.102	0.102	0.000	0.000	0.000	0.000
69	A	137	ASP	-1	-0.793	-0.899	17.708	0.978	0.978	0.000	0.000	0.000	0.000
70	A	138	ALA	0	0.008	-0.008	19.217	0.039	0.039	0.000	0.000	0.000	0.000
71	A	139	SER	0	-0.044	-0.024	16.337	0.047	0.047	0.000	0.000	0.000	0.000
72	A	140	ALA	0	0.036	0.024	15.033	0.076	0.076	0.000	0.000	0.000	0.000
73	A	141	LEU	0	0.015	0.004	16.091	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	142	GLU	-1	-0.764	-0.876	18.593	0.502	0.502	0.000	0.000	0.000	0.000
75	A	143	MET	0	-0.065	-0.012	10.765	0.048	0.048	0.000	0.000	0.000	0.000
76	A	144	VAL	0	0.022	-0.005	14.384	-0.054	-0.054	0.000	0.000	0.000	0.000
77	A	145	VAL	0	0.004	0.012	15.877	-0.111	-0.111	0.000	0.000	0.000	0.000
78	A	146	ARG	1	0.962	0.980	13.480	-0.579	-0.579	0.000	0.000	0.000	0.000
79	A	147	ALA	0	-0.074	-0.019	12.933	-0.107	-0.107	0.000	0.000	0.000	0.000
80	A	148	LEU	0	0.047	0.014	14.259	-0.133	-0.133	0.000	0.000	0.000	0.000
81	A	149	GLY	0	0.012	0.008	17.261	-0.079	-0.079	0.000	0.000	0.000	0.000
82	A	150	ARG	1	0.772	0.868	9.044	0.302	0.302	0.000	0.000	0.000	0.000
83	A	151	GLU	-1	-0.911	-0.951	13.220	-0.305	-0.305	0.000	0.000	0.000	0.000
84	A	152	GLY	0	-0.034	-0.011	16.124	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	153	GLN	0	-0.051	-0.031	18.343	0.009	0.009	0.000	0.000	0.000	0.000
86	A	154	HIS	0	0.070	0.030	20.902	0.067	0.067	0.000	0.000	0.000	0.000
87	A	155	ASP	-1	-0.838	-0.906	23.980	0.081	0.081	0.000	0.000	0.000	0.000
88	A	156	ALA	0	0.026	0.007	21.605	0.019	0.019	0.000	0.000	0.000	0.000
89	A	157	VAL	0	0.015	0.014	20.772	0.040	0.040	0.000	0.000	0.000	0.000
90	A	158	CYS	0	-0.077	-0.049	23.196	0.017	0.017	0.000	0.000	0.000	0.000
91	A	159	ALA	0	0.036	0.017	25.578	0.007	0.007	0.000	0.000	0.000	0.000
92	A	160	LEU	0	-0.012	-0.004	19.891	0.018	0.018	0.000	0.000	0.000	0.000
93	A	161	LEU	0	-0.039	-0.044	23.621	0.018	0.018	0.000	0.000	0.000	0.000
94	A	162	ASP	-1	-0.844	-0.892	26.414	0.177	0.177	0.000	0.000	0.000	0.000
95	A	163	GLU	-1	-0.886	-0.886	25.498	0.310	0.310	0.000	0.000	0.000	0.000
96	A	164	THR	0	-0.083	-0.051	24.491	0.034	0.034	0.000	0.000	0.000	0.000
97	A	165	PRO	0	-0.012	0.026	27.527	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	166	LEU	0	0.019	-0.004	25.107	0.032	0.032	0.000	0.000	0.000	0.000
99	A	167	PRO	0	0.025	-0.003	23.921	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	168	PRO	0	0.016	0.013	27.262	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	169	GLY	0	0.111	0.054	27.833	0.028	0.028	0.000	0.000	0.000	0.000
102	A	170	SER	0	-0.050	-0.012	28.066	0.016	0.016	0.000	0.000	0.000	0.000
103	A	171	ARG	1	0.873	0.931	23.764	-0.509	-0.509	0.000	0.000	0.000	0.000
104	A	172	LEU	0	-0.004	0.010	23.640	0.033	0.033	0.000	0.000	0.000	0.000
105	A	173	ASP	-1	-0.801	-0.882	21.039	0.401	0.401	0.000	0.000	0.000	0.000
106	A	174	VAL	0	0.028	0.007	22.544	0.000	0.000	0.000	0.000	0.000	0.000
107	A	175	ARG	1	0.817	0.893	20.166	-0.385	-0.385	0.000	0.000	0.000	0.000
108	A	176	ALA	0	-0.065	-0.021	18.821	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	177	TYR	0	0.007	-0.027	19.813	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	178	THR	0	-0.028	-0.005	21.759	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	179	THR	0	0.028	0.017	17.828	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	180	VAL	0	0.093	0.064	20.750	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	181	LEU	0	-0.002	0.003	22.676	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	182	HIS	0	-0.029	-0.026	22.972	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	183	ALA	0	-0.016	-0.021	22.398	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	184	LEU	0	-0.015	-0.003	24.541	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	185	SER	0	-0.019	-0.011	27.684	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	186	ARG	1	0.813	0.896	26.734	0.045	0.045	0.000	0.000	0.000	0.000
119	A	187	ALA	0	-0.003	0.010	27.780	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	188	GLY	0	-0.016	-0.001	29.696	0.001	0.001	0.000	0.000	0.000	0.000
121	A	189	ARG	1	0.814	0.894	28.256	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	190	TYR	0	0.062	0.009	31.562	0.008	0.008	0.000	0.000	0.000	0.000
123	A	191	GLU	-1	-0.835	-0.931	33.999	0.063	0.063	0.000	0.000	0.000	0.000
124	A	192	ARG	1	0.760	0.842	30.352	-0.135	-0.135	0.000	0.000	0.000	0.000
125	A	193	ALA	0	-0.023	-0.004	29.727	0.017	0.017	0.000	0.000	0.000	0.000
126	A	194	LEU	0	-0.003	-0.016	30.776	0.016	0.016	0.000	0.000	0.000	0.000
127	A	195	GLU	-1	-0.786	-0.852	32.789	0.132	0.132	0.000	0.000	0.000	0.000
128	A	196	LEU	0	0.000	0.007	25.309	0.016	0.016	0.000	0.000	0.000	0.000
129	A	197	PHE	0	-0.005	-0.016	29.946	0.015	0.015	0.000	0.000	0.000	0.000
130	A	198	ALA	0	0.000	-0.005	31.269	0.008	0.008	0.000	0.000	0.000	0.000
131	A	199	GLU	-1	-0.793	-0.863	29.953	0.260	0.260	0.000	0.000	0.000	0.000
132	A	200	LEU	0	-0.015	-0.017	26.258	0.013	0.013	0.000	0.000	0.000	0.000
133	A	201	ARG	1	0.831	0.888	30.403	-0.142	-0.142	0.000	0.000	0.000	0.000
134	A	202	ARG	1	0.761	0.865	32.000	-0.246	-0.246	0.000	0.000	0.000	0.000
135	A	203	GLN	0	-0.043	-0.017	29.876	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	204	GLY	0	-0.035	-0.024	32.203	0.015	0.015	0.000	0.000	0.000	0.000
137	A	205	VAL	0	-0.017	-0.005	27.719	0.002	0.002	0.000	0.000	0.000	0.000
138	A	206	ALA	0	0.000	0.002	30.840	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	207	PRO	0	-0.016	-0.004	29.473	0.012	0.012	0.000	0.000	0.000	0.000
140	A	208	THR	0	0.040	0.014	26.268	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	209	LEU	0	0.046	0.020	28.866	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	210	VAL	0	0.021	-0.001	24.297	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	211	THR	0	0.002	0.010	26.532	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	212	TYR	0	0.042	-0.012	28.382	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	213	ASN	0	-0.004	0.012	29.533	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	214	VAL	0	-0.002	-0.001	26.252	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	215	VAL	0	-0.002	0.005	29.724	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	216	LEU	0	0.006	0.001	32.478	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	217	ASP	-1	-0.798	-0.885	31.432	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	218	VAL	0	-0.039	-0.010	31.476	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	219	TYR	0	0.021	-0.006	34.123	0.000	0.000	0.000	0.000	0.000	0.000
152	A	220	GLY	0	0.003	-0.020	37.101	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	221	ARG	1	0.750	0.863	32.332	0.027	0.027	0.000	0.000	0.000	0.000
154	A	222	MET	0	-0.033	-0.001	37.545	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	223	GLY	0	0.030	0.039	39.289	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	224	ARG	1	0.850	0.907	42.564	0.001	0.001	0.000	0.000	0.000	0.000
157	A	225	SER	0	-0.004	-0.005	41.558	0.007	0.007	0.000	0.000	0.000	0.000
158	A	226	TRP	0	0.007	0.002	42.717	0.005	0.005	0.000	0.000	0.000	0.000
159	A	227	PRO	0	0.060	0.023	44.514	0.002	0.002	0.000	0.000	0.000	0.000
160	A	228	ARG	1	0.909	0.970	38.682	-0.080	-0.080	0.000	0.000	0.000	0.000
161	A	229	ILE	0	0.043	0.018	39.271	0.006	0.006	0.000	0.000	0.000	0.000
162	A	230	VAL	0	0.033	0.018	40.989	0.003	0.003	0.000	0.000	0.000	0.000
163	A	231	ALA	0	0.022	0.015	42.841	0.003	0.003	0.000	0.000	0.000	0.000
164	A	232	LEU	0	-0.062	-0.038	35.645	0.007	0.007	0.000	0.000	0.000	0.000
165	A	233	LEU	0	0.008	-0.002	38.595	0.004	0.004	0.000	0.000	0.000	0.000
166	A	234	ASP	-1	-0.918	-0.953	40.113	0.058	0.058	0.000	0.000	0.000	0.000
167	A	235	GLU	-1	-0.858	-0.890	36.530	0.121	0.121	0.000	0.000	0.000	0.000
168	A	236	MET	0	-0.036	-0.006	35.177	0.003	0.003	0.000	0.000	0.000	0.000
169	A	237	ARG	1	0.902	0.940	37.622	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	238	ALA	0	-0.001	0.014	40.411	0.002	0.002	0.000	0.000	0.000	0.000
171	A	239	ALA	0	-0.053	-0.011	36.072	0.006	0.006	0.000	0.000	0.000	0.000
172	A	240	GLY	0	-0.022	-0.018	36.532	0.006	0.006	0.000	0.000	0.000	0.000
173	A	241	VAL	0	-0.088	-0.042	32.830	0.002	0.002	0.000	0.000	0.000	0.000
174	A	242	GLU	-1	-0.879	-0.928	35.027	0.029	0.029	0.000	0.000	0.000	0.000
175	A	243	PRO	0	-0.041	-0.034	34.516	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	244	ASP	-1	-0.720	-0.866	30.982	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	245	GLY	0	-0.005	-0.002	32.821	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	246	PHE	0	-0.049	-0.041	27.601	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	247	THR	0	0.026	0.016	32.377	0.001	0.001	0.000	0.000	0.000	0.000
180	A	248	ALA	0	0.025	0.024	34.624	0.002	0.002	0.000	0.000	0.000	0.000
181	A	249	SER	0	-0.024	-0.016	34.686	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	250	THR	0	-0.036	-0.031	33.473	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	251	VAL	0	0.000	0.007	35.895	0.002	0.002	0.000	0.000	0.000	0.000
184	A	252	ILE	0	0.044	0.024	39.108	0.000	0.000	0.000	0.000	0.000	0.000
185	A	253	ALA	0	0.015	0.007	37.636	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	254	ALA	0	-0.045	-0.021	38.650	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	255	CYS	0	-0.017	0.011	40.247	0.003	0.003	0.000	0.000	0.000	0.000
188	A	256	SER	0	-0.088	-0.030	41.676	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	257	ARG	1	0.851	0.929	35.347	0.020	0.020	0.000	0.000	0.000	0.000
190	A	258	ASP	-1	-0.797	-0.895	43.191	0.003	0.003	0.000	0.000	0.000	0.000
191	A	259	GLY	0	-0.001	0.019	46.223	0.000	0.000	0.000	0.000	0.000	0.000
192	A	260	LEU	0	-0.029	-0.008	45.405	0.001	0.001	0.000	0.000	0.000	0.000
193	A	261	VAL	0	-0.003	-0.019	47.975	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	262	ASP	-1	-0.882	-0.942	49.795	0.000	0.000	0.000	0.000	0.000	0.000
195	A	263	GLU	-1	-0.851	-0.938	48.008	0.015	0.015	0.000	0.000	0.000	0.000
196	A	264	ALA	0	-0.004	-0.001	45.578	0.001	0.001	0.000	0.000	0.000	0.000
197	A	265	VAL	0	-0.035	-0.022	46.509	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	266	ALA	0	0.053	0.034	49.057	0.000	0.000	0.000	0.000	0.000	0.000
199	A	267	PHE	0	-0.021	-0.015	39.829	0.002	0.002	0.000	0.000	0.000	0.000
200	A	268	PHE	0	-0.020	-0.026	43.573	0.000	0.000	0.000	0.000	0.000	0.000
201	A	269	GLU	-1	-0.931	-0.966	45.590	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	270	ASP	-1	-0.814	-0.875	45.273	0.026	0.026	0.000	0.000	0.000	0.000
203	A	271	LEU	0	-0.038	-0.032	39.755	0.002	0.002	0.000	0.000	0.000	0.000
204	A	272	LYS	1	0.868	0.928	43.694	0.017	0.017	0.000	0.000	0.000	0.000
205	A	273	ALA	0	-0.012	0.007	46.105	0.000	0.000	0.000	0.000	0.000	0.000
206	A	274	ARG	1	0.763	0.861	43.604	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	275	GLY	0	0.010	0.011	43.983	0.002	0.002	0.000	0.000	0.000	0.000
208	A	276	HIS	0	-0.082	-0.041	39.897	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	277	ALA	0	0.017	-0.002	39.938	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	278	PRO	0	-0.042	-0.012	39.373	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	279	SER	0	0.055	0.024	35.505	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	280	VAL	0	0.085	0.012	37.091	0.004	0.004	0.000	0.000	0.000	0.000
213	A	281	VAL	0	-0.023	0.005	33.652	0.001	0.001	0.000	0.000	0.000	0.000
214	A	282	THR	0	0.009	-0.001	36.824	0.002	0.002	0.000	0.000	0.000	0.000
215	A	283	TYR	0	0.011	-0.014	39.336	0.003	0.003	0.000	0.000	0.000	0.000
216	A	284	ASN	0	-0.002	-0.014	39.064	0.003	0.003	0.000	0.000	0.000	0.000
217	A	285	ALA	0	-0.016	0.004	38.690	0.000	0.000	0.000	0.000	0.000	0.000
218	A	286	LEU	0	0.036	0.003	40.646	0.003	0.003	0.000	0.000	0.000	0.000
219	A	287	LEU	0	-0.029	-0.010	43.862	0.002	0.002	0.000	0.000	0.000	0.000
220	A	288	GLN	0	-0.028	-0.029	39.691	0.007	0.007	0.000	0.000	0.000	0.000
221	A	289	VAL	0	-0.028	-0.012	43.898	0.002	0.002	0.000	0.000	0.000	0.000
222	A	290	PHE	0	0.020	0.005	45.919	0.002	0.002	0.000	0.000	0.000	0.000
223	A	291	GLY	0	0.007	0.006	47.433	0.000	0.000	0.000	0.000	0.000	0.000
224	A	292	LYS	1	0.851	0.901	41.255	0.046	0.046	0.000	0.000	0.000	0.000
225	A	293	ALA	0	-0.018	0.003	48.080	0.002	0.002	0.000	0.000	0.000	0.000
226	A	294	GLY	0	-0.009	0.003	51.086	0.001	0.001	0.000	0.000	0.000	0.000
227	A	295	ASN	0	-0.029	-0.019	52.394	0.000	0.000	0.000	0.000	0.000	0.000
228	A	296	TYR	0	0.067	0.019	53.061	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	297	THR	0	0.023	-0.027	54.407	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	298	GLU	-1	-0.847	-0.902	52.468	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	299	ALA	0	-0.010	0.006	50.167	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	300	LEU	0	0.001	-0.003	50.597	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	301	ARG	1	0.920	0.974	52.078	0.024	0.024	0.000	0.000	0.000	0.000
234	A	302	VAL	0	0.000	0.001	46.352	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	303	LEU	0	-0.028	-0.016	47.340	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	304	GLY	0	0.028	0.017	49.187	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	305	GLU	-1	-0.807	-0.899	48.048	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	306	MET	0	-0.004	0.011	42.569	0.000	0.000	0.000	0.000	0.000	0.000
239	A	307	GLU	-1	-0.920	-0.938	46.066	-0.063	-0.063	0.000	0.000	0.000	0.000
240	A	308	GLN	0	0.015	0.014	48.477	0.000	0.000	0.000	0.000	0.000	0.000
241	A	309	ASN	0	-0.114	-0.065	45.578	0.003	0.003	0.000	0.000	0.000	0.000
242	A	310	GLY	0	0.014	0.011	43.601	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	311	CYS	0	-0.111	-0.044	41.684	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	312	GLN	0	-0.061	-0.050	42.869	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	313	PRO	0	-0.050	-0.021	44.827	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	314	ASP	-1	-0.723	-0.845	41.850	-0.119	-0.119	0.000	0.000	0.000	0.000
247	A	315	ALA	0	0.007	-0.013	44.611	0.006	0.006	0.000	0.000	0.000	0.000
248	A	316	VAL	0	-0.046	-0.036	39.224	0.003	0.003	0.000	0.000	0.000	0.000
249	A	317	THR	0	0.020	0.014	42.682	0.002	0.002	0.000	0.000	0.000	0.000
250	A	318	TYR	0	0.055	0.015	43.979	0.004	0.004	0.000	0.000	0.000	0.000
251	A	319	ASN	0	0.007	0.005	44.520	0.007	0.007	0.000	0.000	0.000	0.000
252	A	320	GLU	-1	-0.862	-0.922	40.238	-0.086	-0.086	0.000	0.000	0.000	0.000
253	A	321	LEU	0	0.010	0.013	43.964	0.004	0.004	0.000	0.000	0.000	0.000
254	A	322	ALA	0	0.030	0.022	47.000	0.004	0.004	0.000	0.000	0.000	0.000
255	A	323	GLY	0	-0.006	-0.016	46.113	0.003	0.003	0.000	0.000	0.000	0.000
256	A	324	THR	0	-0.042	-0.043	44.426	0.000	0.000	0.000	0.000	0.000	0.000
257	A	325	TYR	0	0.045	0.033	46.499	0.002	0.002	0.000	0.000	0.000	0.000
258	A	326	ALA	0	-0.023	-0.012	49.668	0.003	0.003	0.000	0.000	0.000	0.000
259	A	327	ARG	1	0.827	0.913	43.033	0.076	0.076	0.000	0.000	0.000	0.000
260	A	328	ALA	0	-0.036	0.004	48.323	0.002	0.002	0.000	0.000	0.000	0.000
261	A	329	GLY	0	-0.006	0.006	49.734	0.004	0.004	0.000	0.000	0.000	0.000
262	A	330	PHE	0	-0.021	0.000	52.034	0.001	0.001	0.000	0.000	0.000	0.000
263	A	331	PHE	0	0.037	-0.007	54.179	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	332	GLU	-1	-0.849	-0.892	55.730	-0.041	-0.041	0.000	0.000	0.000	0.000
265	A	333	GLU	-1	-0.750	-0.863	54.231	-0.039	-0.039	0.000	0.000	0.000	0.000
266	A	334	ALA	0	-0.016	-0.005	52.144	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	335	ALA	0	-0.033	-0.019	53.505	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	336	ARG	1	0.831	0.882	56.401	0.038	0.038	0.000	0.000	0.000	0.000
269	A	337	CYS	0	-0.082	-0.030	51.811	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	338	LEU	0	-0.039	-0.034	51.238	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	339	ASP	-1	-0.920	-0.938	54.162	-0.056	-0.056	0.000	0.000	0.000	0.000
272	A	340	THR	0	0.009	-0.017	54.280	0.000	0.000	0.000	0.000	0.000	0.000
273	A	341	MET	0	-0.069	-0.034	48.394	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	342	ALA	0	0.008	0.011	53.252	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	343	SER	0	-0.029	-0.007	56.080	0.000	0.000	0.000	0.000	0.000	0.000
276	A	344	LYS	1	0.882	0.945	52.085	0.066	0.066	0.000	0.000	0.000	0.000
277	A	345	GLY	0	-0.007	0.014	53.505	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	346	LEU	0	-0.058	-0.019	48.305	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	347	LEU	0	0.032	0.004	46.390	0.003	0.003	0.000	0.000	0.000	0.000
280	A	348	PRO	0	0.014	0.014	47.923	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	349	ASN	0	-0.026	-0.025	42.949	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	350	ALA	0	0.049	0.033	45.833	0.002	0.002	0.000	0.000	0.000	0.000
283	A	351	PHE	0	0.023	-0.007	43.020	0.005	0.005	0.000	0.000	0.000	0.000
284	A	352	THR	0	0.028	0.029	45.424	0.004	0.004	0.000	0.000	0.000	0.000
285	A	353	TYR	0	0.068	0.034	47.632	0.006	0.006	0.000	0.000	0.000	0.000
286	A	354	ASN	0	0.012	-0.024	48.219	0.007	0.007	0.000	0.000	0.000	0.000
287	A	355	THR	0	-0.033	-0.021	46.946	0.004	0.004	0.000	0.000	0.000	0.000
288	A	356	VAL	0	0.044	0.017	49.337	0.005	0.005	0.000	0.000	0.000	0.000
289	A	357	MET	0	-0.070	-0.013	52.641	0.003	0.003	0.000	0.000	0.000	0.000
290	A	358	THR	0	0.006	-0.021	50.247	0.003	0.003	0.000	0.000	0.000	0.000
291	A	359	ALA	0	-0.029	0.006	52.614	0.003	0.003	0.000	0.000	0.000	0.000
292	A	360	TYR	0	0.013	-0.012	54.093	0.004	0.004	0.000	0.000	0.000	0.000
293	A	361	GLY	0	0.082	0.013	56.213	0.002	0.002	0.000	0.000	0.000	0.000
294	A	362	ASN	0	-0.060	-0.014	52.088	0.003	0.003	0.000	0.000	0.000	0.000
295	A	363	VAL	0	-0.006	0.008	56.319	0.002	0.002	0.000	0.000	0.000	0.000
296	A	364	GLY	0	-0.097	-0.056	58.926	0.003	0.003	0.000	0.000	0.000	0.000
297	A	365	LYS	1	0.815	0.866	60.769	0.041	0.041	0.000	0.000	0.000	0.000
298	A	366	VAL	0	0.028	0.012	60.204	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	367	ASP	-1	-0.784	-0.882	61.526	-0.047	-0.047	0.000	0.000	0.000	0.000
300	A	368	GLU	-1	-0.752	-0.862	61.091	-0.047	-0.047	0.000	0.000	0.000	0.000
301	A	369	ALA	0	0.000	0.005	57.494	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	370	LEU	0	-0.043	-0.033	58.513	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	371	ALA	0	0.015	0.016	60.766	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	372	LEU	0	-0.012	-0.006	54.323	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	373	PHE	0	0.009	-0.006	54.254	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	374	ASP	-1	-0.843	-0.931	57.598	-0.069	-0.069	0.000	0.000	0.000	0.000
307	A	375	GLN	0	-0.020	0.000	57.782	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	376	MET	0	-0.050	-0.021	50.027	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	377	LYS	1	0.849	0.925	55.123	0.070	0.070	0.000	0.000	0.000	0.000
310	A	378	LYS	1	0.976	0.999	56.844	0.064	0.064	0.000	0.000	0.000	0.000
311	A	379	THR	0	-0.070	-0.030	54.676	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	380	GLY	0	0.008	-0.007	54.062	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	381	PHE	0	-0.022	-0.010	47.384	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	382	VAL	0	0.028	0.015	50.637	0.004	0.004	0.000	0.000	0.000	0.000
315	A	383	PRO	0	-0.044	-0.002	50.049	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	384	ASN	0	0.070	0.016	45.468	0.003	0.003	0.000	0.000	0.000	0.000
317	A	385	VAL	0	0.075	0.010	48.299	0.005	0.005	0.000	0.000	0.000	0.000
318	A	386	ASN	0	-0.019	-0.007	44.198	0.007	0.007	0.000	0.000	0.000	0.000
319	A	387	THR	0	0.002	0.020	48.422	0.004	0.004	0.000	0.000	0.000	0.000
320	A	388	TYR	0	0.026	-0.018	50.651	0.006	0.006	0.000	0.000	0.000	0.000
321	A	389	ASN	0	0.033	0.033	49.599	0.006	0.006	0.000	0.000	0.000	0.000
322	A	390	LEU	0	-0.031	0.010	49.174	0.004	0.004	0.000	0.000	0.000	0.000
323	A	391	VAL	0	0.056	0.014	52.309	0.005	0.005	0.000	0.000	0.000	0.000
324	A	392	LEU	0	0.000	-0.002	55.648	0.004	0.004	0.000	0.000	0.000	0.000
325	A	393	GLY	0	0.053	0.018	54.917	0.004	0.004	0.000	0.000	0.000	0.000
326	A	394	MET	0	-0.080	-0.010	52.928	0.005	0.005	0.000	0.000	0.000	0.000
327	A	395	LEU	0	-0.033	-0.019	57.299	0.004	0.004	0.000	0.000	0.000	0.000
328	A	396	GLY	0	0.026	-0.012	59.249	0.003	0.003	0.000	0.000	0.000	0.000
329	A	397	LYS	1	0.901	0.950	54.953	0.052	0.052	0.000	0.000	0.000	0.000
330	A	398	LYS	1	0.859	0.972	60.315	0.044	0.044	0.000	0.000	0.000	0.000
331	A	399	SER	0	0.038	0.008	63.739	0.002	0.002	0.000	0.000	0.000	0.000
332	A	400	ARG	1	0.829	0.917	64.361	0.047	0.047	0.000	0.000	0.000	0.000
333	A	401	PHE	0	0.012	-0.018	66.003	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	402	THR	0	0.033	0.033	66.299	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	403	VAL	0	0.096	0.051	64.508	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	404	MET	0	-0.091	-0.020	60.162	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	405	LEU	0	-0.005	-0.010	61.980	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	406	GLU	-1	-0.885	-0.944	64.004	-0.057	-0.057	0.000	0.000	0.000	0.000
339	A	407	MET	0	-0.015	-0.005	57.508	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	408	LEU	0	-0.001	-0.001	58.293	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	409	GLY	0	0.015	-0.008	59.978	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	410	GLU	-1	-0.856	-0.920	59.106	-0.075	-0.075	0.000	0.000	0.000	0.000
343	A	411	MET	0	-0.048	0.016	53.531	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	412	SER	0	0.008	0.001	56.442	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	413	ARG	1	0.880	0.933	57.874	0.070	0.070	0.000	0.000	0.000	0.000
346	A	414	SER	0	-0.026	-0.016	55.663	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	415	GLY	0	-0.003	0.002	54.478	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	416	CYS	0	-0.123	-0.029	50.757	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	417	THR	0	0.062	0.021	51.206	0.003	0.003	0.000	0.000	0.000	0.000
350	A	418	PRO	0	-0.003	-0.009	51.656	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	419	ASN	0	0.064	0.040	47.612	0.003	0.003	0.000	0.000	0.000	0.000
352	A	420	ARG	1	0.950	0.928	48.511	0.099	0.099	0.000	0.000	0.000	0.000
353	A	421	VAL	0	0.001	0.010	47.502	0.005	0.005	0.000	0.000	0.000	0.000
354	A	422	THR	0	0.046	0.010	50.850	0.003	0.003	0.000	0.000	0.000	0.000
355	A	423	TRP	0	0.026	0.017	53.792	0.006	0.006	0.000	0.000	0.000	0.000
356	A	424	ASN	0	-0.011	-0.018	52.198	0.006	0.006	0.000	0.000	0.000	0.000
357	A	425	THR	0	-0.033	-0.016	53.240	0.004	0.004	0.000	0.000	0.000	0.000
358	A	426	MET	0	-0.035	0.000	55.735	0.003	0.003	0.000	0.000	0.000	0.000
359	A	427	LEU	0	0.031	0.016	58.585	0.004	0.004	0.000	0.000	0.000	0.000
360	A	428	ALA	0	-0.034	0.008	57.046	0.003	0.003	0.000	0.000	0.000	0.000
361	A	429	VAL	0	0.039	0.038	59.067	0.001	0.001	0.000	0.000	0.000	0.000
362	A	430	SER	0	-0.058	-0.035	62.211	0.002	0.002	0.000	0.000	0.000	0.000
363	A	431	GLY	0	0.099	0.039	65.191	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	432	LYS	1	0.934	0.963	68.424	0.031	0.031	0.000	0.000	0.000	0.000
365	A	433	ARG	1	0.884	0.906	71.653	0.035	0.035	0.000	0.000	0.000	0.000
366	A	434	GLY	0	0.063	0.028	72.398	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	435	MET	0	0.016	0.044	65.047	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	436	GLU	-1	-0.788	-0.872	68.697	-0.039	-0.039	0.000	0.000	0.000	0.000
369	A	437	ASP	-1	-0.831	-0.887	70.204	-0.047	-0.047	0.000	0.000	0.000	0.000
370	A	438	TYR	0	-0.005	-0.007	61.999	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	439	VAL	0	0.018	-0.001	64.654	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	440	THR	0	-0.051	-0.037	65.925	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	441	ARG	1	0.896	0.953	67.362	0.048	0.048	0.000	0.000	0.000	0.000
374	A	442	VAL	0	-0.023	-0.018	61.262	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	443	LEU	0	-0.033	-0.009	62.621	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	444	GLU	-1	-0.923	-0.974	63.815	-0.057	-0.057	0.000	0.000	0.000	0.000
377	A	445	GLY	0	0.019	0.002	62.794	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	446	MET	0	-0.076	-0.034	58.210	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	447	ARG	1	0.856	0.898	59.747	0.061	0.061	0.000	0.000	0.000	0.000
380	A	448	SER	0	-0.103	-0.032	62.222	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	449	SER	0	-0.021	-0.025	58.059	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	450	GLY	0	0.001	0.010	56.365	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	451	VAL	0	-0.063	-0.034	54.559	0.002	0.002	0.000	0.000	0.000	0.000
384	A	452	GLU	-1	-0.851	-0.912	53.832	-0.079	-0.079	0.000	0.000	0.000	0.000
385	A	453	LEU	0	-0.051	-0.024	54.740	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	454	SER	0	0.042	0.032	52.404	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	455	ARG	1	0.926	0.919	52.944	0.066	0.066	0.000	0.000	0.000	0.000
388	A	456	ASP	-1	-0.862	-0.952	52.123	-0.073	-0.073	0.000	0.000	0.000	0.000
389	A	457	THR	0	-0.018	-0.006	54.852	0.001	0.001	0.000	0.000	0.000	0.000
390	A	458	TYR	0	0.057	0.006	56.760	0.002	0.002	0.000	0.000	0.000	0.000
391	A	459	ASN	0	-0.011	-0.021	57.467	0.002	0.002	0.000	0.000	0.000	0.000
392	A	460	THR	0	-0.015	-0.007	56.677	0.002	0.002	0.000	0.000	0.000	0.000
393	A	461	LEU	0	0.029	0.018	59.073	0.003	0.003	0.000	0.000	0.000	0.000
394	A	462	ILE	0	-0.034	-0.015	62.233	0.003	0.003	0.000	0.000	0.000	0.000
395	A	463	ALA	0	0.002	0.002	61.277	0.003	0.003	0.000	0.000	0.000	0.000
396	A	464	ALA	0	-0.003	0.004	62.612	0.002	0.002	0.000	0.000	0.000	0.000
397	A	465	TYR	0	0.019	-0.019	64.312	0.002	0.002	0.000	0.000	0.000	0.000
398	A	466	GLY	0	0.010	-0.027	66.735	0.002	0.002	0.000	0.000	0.000	0.000
399	A	467	ARG	1	0.849	0.911	60.966	0.049	0.049	0.000	0.000	0.000	0.000
400	A	468	CYS	0	-0.048	-0.006	67.534	0.001	0.001	0.000	0.000	0.000	0.000
401	A	469	GLY	0	-0.013	-0.010	70.828	0.002	0.002	0.000	0.000	0.000	0.000
402	A	470	SER	0	0.014	0.011	71.159	0.000	0.000	0.000	0.000	0.000	0.000
403	A	471	ARG	1	0.850	0.889	71.836	0.029	0.029	0.000	0.000	0.000	0.000
404	A	472	THR	0	0.004	-0.005	72.744	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	473	ASN	0	0.015	-0.004	70.057	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	474	ALA	0	0.017	0.007	68.126	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	475	PHE	0	0.020	-0.017	68.105	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	476	LYS	1	0.951	0.999	69.956	0.046	0.046	0.000	0.000	0.000	0.000
409	A	477	MET	0	0.014	0.006	64.810	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	478	TYR	0	0.019	0.020	65.097	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	479	ASN	0	0.013	-0.002	65.856	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	480	GLU	-1	-0.756	-0.829	64.131	-0.061	-0.061	0.000	0.000	0.000	0.000
413	A	481	MET	0	-0.025	0.017	58.760	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	482	THR	0	-0.085	-0.059	62.315	0.000	0.000	0.000	0.000	0.000	0.000
415	A	483	SER	0	-0.049	-0.026	64.458	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	484	ALA	0	-0.030	0.003	60.724	0.000	0.000	0.000	0.000	0.000	0.000
417	A	485	GLY	0	0.018	0.006	60.265	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	486	PHE	0	0.040	-0.001	55.168	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	487	THR	0	-0.030	-0.017	56.748	0.002	0.002	0.000	0.000	0.000	0.000
420	A	488	PRO	0	-0.056	-0.005	58.518	0.000	0.000	0.000	0.000	0.000	0.000
421	A	489	CYM	-1	-0.827	-0.861	56.969	-0.050	-0.050	0.000	0.000	0.000	0.000
422	A	490	ILE	0	0.048	0.021	58.072	0.002	0.002	0.000	0.000	0.000	0.000
423	A	491	THR	0	-0.012	-0.020	56.784	0.001	0.001	0.000	0.000	0.000	0.000
424	A	492	THR	0	0.038	0.020	59.905	0.002	0.002	0.000	0.000	0.000	0.000
425	A	493	TYR	0	0.071	0.030	62.158	0.002	0.002	0.000	0.000	0.000	0.000
426	A	494	ASN	0	0.047	0.028	61.626	0.003	0.003	0.000	0.000	0.000	0.000
427	A	495	ALA	0	0.015	0.025	63.099	0.001	0.001	0.000	0.000	0.000	0.000
428	A	496	LEU	0	-0.021	-0.017	65.005	0.001	0.001	0.000	0.000	0.000	0.000
429	A	497	LEU	0	-0.019	-0.012	66.787	0.001	0.001	0.000	0.000	0.000	0.000
430	A	498	ASN	0	-0.006	0.017	66.634	0.001	0.001	0.000	0.000	0.000	0.000
431	A	499	VAL	0	0.008	0.040	68.726	0.001	0.001	0.000	0.000	0.000	0.000
432	A	500	LEU	0	-0.058	-0.026	71.034	0.001	0.001	0.000	0.000	0.000	0.000
433	A	501	SER	0	0.018	0.005	71.839	0.002	0.002	0.000	0.000	0.000	0.000
434	A	502	ARG	1	0.791	0.902	69.342	0.034	0.034	0.000	0.000	0.000	0.000
435	A	503	GLN	0	0.006	-0.005	76.259	0.001	0.001	0.000	0.000	0.000	0.000
436	A	504	GLY	0	0.058	0.044	77.833	0.000	0.000	0.000	0.000	0.000	0.000
437	A	505	ASP	-1	-0.731	-0.828	77.084	-0.026	-0.026	0.000	0.000	0.000	0.000
438	A	506	TRP	0	0.036	0.001	76.308	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	507	SER	0	-0.011	0.021	76.802	0.000	0.000	0.000	0.000	0.000	0.000
440	A	508	THR	0	0.014	-0.040	74.013	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	509	ALA	0	-0.007	0.002	72.616	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	510	GLN	0	0.042	0.034	72.224	0.000	0.000	0.000	0.000	0.000	0.000
443	A	511	SER	0	0.013	0.009	72.982	0.000	0.000	0.000	0.000	0.000	0.000
444	A	512	ILE	0	-0.030	-0.013	68.192	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	513	VAL	0	0.002	-0.008	68.503	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	514	SER	0	0.023	0.012	68.787	0.001	0.001	0.000	0.000	0.000	0.000
447	A	515	LYS	1	0.911	0.956	67.739	0.038	0.038	0.000	0.000	0.000	0.000
448	A	516	MET	0	-0.037	-0.014	63.594	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	517	ARG	1	0.950	0.964	64.483	0.019	0.019	0.000	0.000	0.000	0.000
450	A	518	THR	0	0.021	0.030	65.658	0.000	0.000	0.000	0.000	0.000	0.000
451	A	519	LYS	1	0.887	0.955	63.317	0.041	0.041	0.000	0.000	0.000	0.000
452	A	520	GLY	0	0.045	0.014	61.872	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	521	PHE	0	-0.054	-0.008	58.285	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	522	LYS	1	0.872	0.928	60.152	0.020	0.020	0.000	0.000	0.000	0.000
455	A	523	PRO	0	-0.028	-0.029	60.998	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	524	ASN	0	0.019	0.006	57.857	0.002	0.002	0.000	0.000	0.000	0.000
457	A	525	GLU	-1	-0.709	-0.828	60.522	-0.016	-0.016	0.000	0.000	0.000	0.000
458	A	526	GLN	0	-0.005	0.000	60.769	0.002	0.002	0.000	0.000	0.000	0.000
459	A	527	SER	0	-0.022	-0.048	63.549	0.000	0.000	0.000	0.000	0.000	0.000
460	A	528	TYR	0	-0.043	-0.039	65.630	0.000	0.000	0.000	0.000	0.000	0.000
461	A	529	SER	0	-0.001	0.010	66.361	0.000	0.000	0.000	0.000	0.000	0.000
462	A	530	LEU	0	-0.014	-0.020	65.390	0.000	0.000	0.000	0.000	0.000	0.000
463	A	531	LEU	0	0.021	0.019	69.229	0.000	0.000	0.000	0.000	0.000	0.000
464	A	532	LEU	0	0.060	0.032	70.641	0.001	0.001	0.000	0.000	0.000	0.000
465	A	533	GLN	0	-0.068	-0.039	68.577	0.000	0.000	0.000	0.000	0.000	0.000
466	A	534	CYS	0	-0.071	-0.027	72.649	0.000	0.000	0.000	0.000	0.000	0.000
467	A	535	TYR	0	-0.039	-0.034	75.149	0.000	0.000	0.000	0.000	0.000	0.000
468	A	536	ALA	0	0.005	0.002	76.760	0.000	0.000	0.000	0.000	0.000	0.000
469	A	537	LYS	1	0.811	0.906	77.374	0.023	0.023	0.000	0.000	0.000	0.000
470	A	538	GLY	0	0.021	0.006	79.239	0.000	0.000	0.000	0.000	0.000	0.000
471	A	539	GLY	0	-0.004	0.016	81.402	0.000	0.000	0.000	0.000	0.000	0.000
472	A	540	ASN	0	0.002	0.009	80.702	0.002	0.002	0.000	0.000	0.000	0.000
473	A	541	VAL	0	0.074	0.004	80.934	0.000	0.000	0.000	0.000	0.000	0.000
474	A	542	ALA	0	0.019	0.020	81.504	0.001	0.001	0.000	0.000	0.000	0.000
475	A	543	GLY	0	0.033	0.008	78.708	0.001	0.001	0.000	0.000	0.000	0.000
476	A	544	ILE	0	-0.027	-0.016	76.610	0.000	0.000	0.000	0.000	0.000	0.000
477	A	545	ALA	0	0.018	0.010	77.027	0.001	0.001	0.000	0.000	0.000	0.000
478	A	546	ALA	0	-0.028	-0.001	77.933	0.001	0.001	0.000	0.000	0.000	0.000
479	A	547	ILE	0	0.019	-0.006	71.856	0.000	0.000	0.000	0.000	0.000	0.000
480	A	548	GLU	-1	-0.792	-0.869	73.362	-0.007	-0.007	0.000	0.000	0.000	0.000
481	A	549	ASN	0	0.003	-0.003	74.220	0.002	0.002	0.000	0.000	0.000	0.000
482	A	550	GLU	-1	-0.869	-0.917	70.474	-0.013	-0.013	0.000	0.000	0.000	0.000
483	A	551	VAL	0	-0.074	-0.056	69.383	0.000	0.000	0.000	0.000	0.000	0.000
484	A	552	TYR	0	-0.041	-0.045	70.200	0.001	0.001	0.000	0.000	0.000	0.000
485	A	553	GLY	0	0.054	0.049	72.005	0.001	0.001	0.000	0.000	0.000	0.000
486	A	554	SER	0	-0.009	-0.033	68.810	0.000	0.000	0.000	0.000	0.000	0.000
487	A	555	GLY	0	0.019	0.022	65.982	0.000	0.000	0.000	0.000	0.000	0.000
488	A	556	ALA	0	-0.035	-0.014	65.573	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	557	VAL	0	0.010	0.036	65.640	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	558	PHE	0	0.014	-0.021	59.824	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	559	PRO	0	0.020	0.026	64.180	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	560	SER	0	-0.005	-0.039	61.810	0.002	0.002	0.000	0.000	0.000	0.000
493	A	561	TRP	0	0.052	0.029	62.750	0.002	0.002	0.000	0.000	0.000	0.000
494	A	562	VAL	0	0.023	0.010	62.881	0.000	0.000	0.000	0.000	0.000	0.000
495	A	563	ILE	0	-0.022	0.015	65.023	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	564	LEU	0	0.076	0.039	67.688	0.000	0.000	0.000	0.000	0.000	0.000
497	A	565	ARG	1	0.835	0.901	67.242	0.015	0.015	0.000	0.000	0.000	0.000
498	A	566	THR	0	-0.060	-0.049	68.242	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	567	LEU	0	0.017	0.015	70.901	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	568	VAL	0	0.029	0.025	73.246	0.000	0.000	0.000	0.000	0.000	0.000
501	A	569	ILE	0	0.007	-0.003	71.281	0.000	0.000	0.000	0.000	0.000	0.000
502	A	570	ALA	0	-0.025	-0.014	74.943	0.000	0.000	0.000	0.000	0.000	0.000
503	A	571	ASN	0	0.063	0.023	76.585	0.000	0.000	0.000	0.000	0.000	0.000
504	A	572	PHE	0	0.029	0.016	78.204	0.000	0.000	0.000	0.000	0.000	0.000
505	A	573	LYS	1	0.810	0.914	75.346	0.019	0.019	0.000	0.000	0.000	0.000
506	A	574	CYS	0	-0.067	-0.035	80.305	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	575	ARG	1	0.881	0.947	82.325	0.013	0.013	0.000	0.000	0.000	0.000
508	A	576	ARG	1	0.853	0.916	79.668	0.009	0.009	0.000	0.000	0.000	0.000
509	A	577	LEU	0	0.054	0.011	82.118	0.000	0.000	0.000	0.000	0.000	0.000
510	A	578	ASP	-1	-0.873	-0.923	82.176	-0.005	-0.005	0.000	0.000	0.000	0.000
511	A	579	GLY	0	0.050	0.025	79.432	0.001	0.001	0.000	0.000	0.000	0.000
512	A	580	MET	0	-0.093	-0.019	77.766	0.000	0.000	0.000	0.000	0.000	0.000
513	A	581	GLU	-1	-0.775	-0.876	77.650	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	582	THR	0	0.000	-0.001	76.598	0.001	0.001	0.000	0.000	0.000	0.000
515	A	583	ALA	0	0.030	0.013	73.526	0.001	0.001	0.000	0.000	0.000	0.000
516	A	584	PHE	0	-0.034	-0.022	73.013	0.000	0.000	0.000	0.000	0.000	0.000
517	A	585	GLN	0	-0.025	-0.008	73.473	0.001	0.001	0.000	0.000	0.000	0.000
518	A	586	GLU	-1	-0.861	-0.934	70.432	0.002	0.002	0.000	0.000	0.000	0.000
519	A	587	VAL	0	-0.036	-0.033	68.342	0.000	0.000	0.000	0.000	0.000	0.000
520	A	588	LYS	1	0.861	0.926	68.847	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	589	ALA	0	0.047	0.040	70.640	0.001	0.001	0.000	0.000	0.000	0.000
522	A	590	ARG	1	0.781	0.907	65.229	0.003	0.003	0.000	0.000	0.000	0.000
523	A	591	GLY	0	0.047	0.011	65.405	0.000	0.000	0.000	0.000	0.000	0.000
524	A	592	TYR	0	-0.040	-0.011	62.021	0.000	0.000	0.000	0.000	0.000	0.000
525	A	593	ASN	0	-0.014	-0.014	62.467	0.002	0.002	0.000	0.000	0.000	0.000
526	A	594	PRO	0	-0.021	0.007	66.410	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	595	ASP	-1	-0.688	-0.840	67.469	-0.012	-0.012	0.000	0.000	0.000	0.000
528	A	596	LEU	0	0.049	0.023	69.091	0.000	0.000	0.000	0.000	0.000	0.000
529	A	597	VAL	0	-0.016	-0.007	70.476	0.000	0.000	0.000	0.000	0.000	0.000
530	A	598	ILE	0	0.008	0.015	70.036	0.000	0.000	0.000	0.000	0.000	0.000
531	A	599	PHE	0	0.040	0.012	71.271	0.000	0.000	0.000	0.000	0.000	0.000
532	A	600	ASN	0	0.053	0.045	75.498	0.001	0.001	0.000	0.000	0.000	0.000
533	A	601	SER	0	-0.069	-0.032	75.888	0.000	0.000	0.000	0.000	0.000	0.000
534	A	602	MET	0	0.008	0.002	76.981	0.000	0.000	0.000	0.000	0.000	0.000
535	A	603	LEU	0	0.015	0.020	79.637	0.000	0.000	0.000	0.000	0.000	0.000
536	A	604	SER	0	0.028	0.011	81.195	0.000	0.000	0.000	0.000	0.000	0.000
537	A	605	ILE	0	-0.034	-0.031	82.001	0.000	0.000	0.000	0.000	0.000	0.000
538	A	606	TYR	0	-0.043	-0.045	81.677	0.000	0.000	0.000	0.000	0.000	0.000
539	A	607	ALA	0	-0.002	0.007	85.674	0.000	0.000	0.000	0.000	0.000	0.000
540	A	608	LYS	1	0.847	0.912	84.212	0.011	0.011	0.000	0.000	0.000	0.000
541	A	609	ASN	0	-0.027	-0.021	87.995	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	610	GLY	0	0.047	0.029	90.179	0.000	0.000	0.000	0.000	0.000	0.000
543	A	611	MET	0	-0.020	0.006	87.843	0.001	0.001	0.000	0.000	0.000	0.000
544	A	612	TYR	0	0.092	0.030	88.016	0.000	0.000	0.000	0.000	0.000	0.000
545	A	613	SER	0	0.028	0.013	87.971	0.000	0.000	0.000	0.000	0.000	0.000
546	A	614	LYS	1	0.941	0.981	84.723	0.001	0.001	0.000	0.000	0.000	0.000
547	A	615	ALA	0	0.003	-0.006	83.462	0.000	0.000	0.000	0.000	0.000	0.000
548	A	616	THR	0	-0.032	-0.020	83.145	0.000	0.000	0.000	0.000	0.000	0.000
549	A	617	GLU	-1	-0.893	-0.948	82.277	0.003	0.003	0.000	0.000	0.000	0.000
550	A	618	VAL	0	-0.066	-0.016	78.216	0.000	0.000	0.000	0.000	0.000	0.000
551	A	619	PHE	0	0.010	-0.006	78.422	0.000	0.000	0.000	0.000	0.000	0.000
552	A	620	ASP	-1	-0.812	-0.886	78.476	0.004	0.004	0.000	0.000	0.000	0.000
553	A	621	SER	0	-0.069	-0.062	76.063	0.001	0.001	0.000	0.000	0.000	0.000
554	A	622	ILE	0	-0.082	-0.025	73.673	0.000	0.000	0.000	0.000	0.000	0.000
555	A	623	LYS	1	0.969	0.976	73.689	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	624	ARG	1	0.781	0.881	74.232	-0.004	-0.004	0.000	0.000	0.000	0.000
557	A	625	SER	0	-0.045	-0.022	69.777	0.000	0.000	0.000	0.000	0.000	0.000
558	A	626	GLY	0	0.065	0.030	69.001	0.001	0.001	0.000	0.000	0.000	0.000
559	A	627	LEU	0	-0.072	-0.019	67.878	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	628	SER	0	0.047	0.025	70.356	0.001	0.001	0.000	0.000	0.000	0.000
561	A	629	PRO	0	-0.054	-0.030	72.608	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	630	ASP	-1	-0.780	-0.899	73.639	-0.012	-0.012	0.000	0.000	0.000	0.000
563	A	631	LEU	0	0.026	0.004	75.666	0.001	0.001	0.000	0.000	0.000	0.000
564	A	632	ILE	0	-0.047	-0.014	75.184	0.000	0.000	0.000	0.000	0.000	0.000
565	A	633	THR	0	-0.006	-0.012	77.028	0.000	0.000	0.000	0.000	0.000	0.000
566	A	634	TYR	0	0.055	0.019	78.002	0.001	0.001	0.000	0.000	0.000	0.000
567	A	635	ASN	0	0.019	0.005	81.674	0.001	0.001	0.000	0.000	0.000	0.000
568	A	636	SER	0	-0.066	-0.043	81.342	0.000	0.000	0.000	0.000	0.000	0.000
569	A	637	LEU	0	-0.026	-0.009	82.823	0.000	0.000	0.000	0.000	0.000	0.000
570	A	638	MET	0	-0.039	0.000	85.511	0.000	0.000	0.000	0.000	0.000	0.000
571	A	639	ASP	-1	-0.846	-0.911	87.114	-0.009	-0.009	0.000	0.000	0.000	0.000
572	A	640	MET	0	-0.005	0.005	87.651	0.000	0.000	0.000	0.000	0.000	0.000
573	A	641	TYR	0	0.057	0.012	87.575	0.000	0.000	0.000	0.000	0.000	0.000
574	A	642	ALA	0	-0.009	0.002	91.597	0.000	0.000	0.000	0.000	0.000	0.000
575	A	643	LYS	1	0.740	0.851	90.903	0.009	0.009	0.000	0.000	0.000	0.000
576	A	644	CYS	0	-0.019	-0.001	92.798	0.000	0.000	0.000	0.000	0.000	0.000
577	A	645	SER	0	-0.049	-0.023	95.818	0.000	0.000	0.000	0.000	0.000	0.000
578	A	646	GLU	-1	-0.895	-0.929	94.292	-0.002	-0.002	0.000	0.000	0.000	0.000
579	A	647	SER	0	-0.027	-0.030	94.352	0.000	0.000	0.000	0.000	0.000	0.000
580	A	648	TRP	0	0.044	0.019	94.842	0.000	0.000	0.000	0.000	0.000	0.000
581	A	649	GLU	-1	-0.812	-0.880	90.383	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	650	ALA	0	-0.013	-0.008	89.566	0.000	0.000	0.000	0.000	0.000	0.000
583	A	651	GLU	-1	-0.794	-0.906	89.477	-0.006	-0.006	0.000	0.000	0.000	0.000
584	A	652	LYS	1	0.851	0.906	89.811	0.001	0.001	0.000	0.000	0.000	0.000
585	A	653	ILE	0	0.000	-0.002	84.371	0.000	0.000	0.000	0.000	0.000	0.000
586	A	654	LEU	0	0.001	0.002	85.489	0.000	0.000	0.000	0.000	0.000	0.000
587	A	655	ASN	0	0.042	0.007	86.273	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	656	GLN	0	-0.040	-0.022	83.587	0.000	0.000	0.000	0.000	0.000	0.000
589	A	657	LEU	0	-0.027	-0.029	80.390	0.000	0.000	0.000	0.000	0.000	0.000
590	A	658	LYS	1	0.774	0.889	81.918	0.008	0.008	0.000	0.000	0.000	0.000
591	A	659	CYS	0	-0.059	-0.018	82.808	0.000	0.000	0.000	0.000	0.000	0.000
592	A	660	SER	0	0.005	0.021	78.113	0.001	0.001	0.000	0.000	0.000	0.000
593	A	661	GLN	0	-0.032	-0.028	76.671	0.001	0.001	0.000	0.000	0.000	0.000
594	A	662	THR	0	-0.008	-0.001	72.793	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	663	MET	0	-0.053	-0.011	74.620	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	664	LYS	1	0.927	0.958	77.249	0.014	0.014	0.000	0.000	0.000	0.000
597	A	665	PRO	0	0.048	0.033	80.009	0.000	0.000	0.000	0.000	0.000	0.000
598	A	666	ASP	-1	-0.801	-0.911	81.000	-0.015	-0.015	0.000	0.000	0.000	0.000
599	A	667	VAL	0	0.046	0.015	83.094	0.001	0.001	0.000	0.000	0.000	0.000
600	A	668	VAL	0	-0.014	-0.004	83.576	0.001	0.001	0.000	0.000	0.000	0.000
601	A	669	SER	0	0.029	0.015	84.675	0.001	0.001	0.000	0.000	0.000	0.000
602	A	670	TYR	0	-0.019	-0.049	85.815	0.001	0.001	0.000	0.000	0.000	0.000
603	A	671	ASN	0	0.016	-0.009	89.344	0.001	0.001	0.000	0.000	0.000	0.000
604	A	672	THR	0	-0.049	-0.018	88.232	0.000	0.000	0.000	0.000	0.000	0.000
605	A	673	VAL	0	0.006	0.004	90.200	0.001	0.001	0.000	0.000	0.000	0.000
606	A	674	ILE	0	0.009	0.011	92.661	0.000	0.000	0.000	0.000	0.000	0.000
607	A	675	ASN	0	-0.013	-0.017	94.034	0.000	0.000	0.000	0.000	0.000	0.000
608	A	676	GLY	0	0.032	0.021	94.796	0.000	0.000	0.000	0.000	0.000	0.000
609	A	677	PHE	0	0.001	-0.004	95.678	0.000	0.000	0.000	0.000	0.000	0.000
610	A	678	CYS	0	-0.065	-0.018	98.614	0.000	0.000	0.000	0.000	0.000	0.000
611	A	679	LYS	1	0.883	0.955	97.692	0.007	0.007	0.000	0.000	0.000	0.000
612	A	680	GLN	0	-0.045	-0.034	99.264	0.000	0.000	0.000	0.000	0.000	0.000
613	A	681	GLY	0	0.020	0.008	101.774	0.000	0.000	0.000	0.000	0.000	0.000
614	A	682	LEU	0	-0.005	0.015	100.670	0.000	0.000	0.000	0.000	0.000	0.000
615	A	683	VAL	0	0.002	-0.025	101.567	0.000	0.000	0.000	0.000	0.000	0.000
616	A	684	LYS	1	0.897	0.951	102.104	0.006	0.006	0.000	0.000	0.000	0.000
617	A	685	GLU	-1	-0.826	-0.896	98.853	-0.006	-0.006	0.000	0.000	0.000	0.000
618	A	686	ALA	0	0.012	0.002	97.420	0.000	0.000	0.000	0.000	0.000	0.000
619	A	687	GLN	0	0.017	0.029	97.505	0.000	0.000	0.000	0.000	0.000	0.000
620	A	688	ARG	1	0.817	0.903	96.287	0.005	0.005	0.000	0.000	0.000	0.000
621	A	689	VAL	0	0.040	0.017	92.478	0.000	0.000	0.000	0.000	0.000	0.000
622	A	690	LEU	0	-0.040	-0.020	93.444	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	691	SER	0	-0.036	-0.038	94.372	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	692	GLU	-1	-0.881	-0.925	91.544	-0.008	-0.008	0.000	0.000	0.000	0.000
625	A	693	MET	0	-0.063	-0.014	88.970	0.000	0.000	0.000	0.000	0.000	0.000
626	A	694	VAL	0	-0.043	-0.026	89.834	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	695	ALA	0	-0.006	0.011	91.128	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	696	ASP	-1	-0.853	-0.897	86.209	-0.010	-0.010	0.000	0.000	0.000	0.000
629	A	697	GLY	0	-0.004	0.001	86.015	-0.001	-0.001	0.000	0.000	0.000	0.000
630	A	698	MET	0	-0.057	-0.023	82.474	-0.001	-0.001	0.000	0.000	0.000	0.000
631	A	699	ALA	0	0.019	0.001	87.657	0.001	0.001	0.000	0.000	0.000	0.000
632	A	700	PRO	0	-0.012	0.005	89.330	0.000	0.000	0.000	0.000	0.000	0.000
633	A	701	CYS	0	-0.034	0.005	91.090	0.000	0.000	0.000	0.000	0.000	0.000
634	A	702	ALA	0	0.092	0.021	92.835	0.001	0.001	0.000	0.000	0.000	0.000
635	A	703	VAL	0	0.052	0.008	94.769	0.001	0.001	0.000	0.000	0.000	0.000
636	A	704	THR	0	0.024	0.019	93.026	0.000	0.000	0.000	0.000	0.000	0.000
637	A	705	TYR	0	0.051	0.014	95.477	0.001	0.001	0.000	0.000	0.000	0.000
638	A	706	HIS	0	0.020	0.022	98.981	0.000	0.000	0.000	0.000	0.000	0.000
639	A	707	THR	0	-0.041	-0.032	97.748	0.000	0.000	0.000	0.000	0.000	0.000
640	A	708	LEU	0	0.019	0.013	99.259	0.001	0.001	0.000	0.000	0.000	0.000
641	A	709	VAL	0	-0.010	0.011	101.386	0.000	0.000	0.000	0.000	0.000	0.000
642	A	710	GLY	0	0.002	-0.004	103.844	0.000	0.000	0.000	0.000	0.000	0.000
643	A	711	GLY	0	0.009	0.006	103.796	0.000	0.000	0.000	0.000	0.000	0.000
644	A	712	TYR	0	0.019	-0.043	104.268	0.001	0.001	0.000	0.000	0.000	0.000
645	A	713	SER	0	-0.034	-0.027	107.352	0.000	0.000	0.000	0.000	0.000	0.000
646	A	714	SER	0	-0.083	-0.037	106.934	0.000	0.000	0.000	0.000	0.000	0.000
647	A	715	LEU	0	-0.016	0.004	107.427	0.000	0.000	0.000	0.000	0.000	0.000
648	A	716	GLU	-1	-0.863	-0.925	111.187	-0.006	-0.006	0.000	0.000	0.000	0.000
649	A	717	MET	0	-0.026	0.007	109.494	0.000	0.000	0.000	0.000	0.000	0.000
650	A	718	PHE	0	0.010	-0.011	110.525	0.000	0.000	0.000	0.000	0.000	0.000
651	A	719	SER	0	0.018	-0.001	111.691	0.000	0.000	0.000	0.000	0.000	0.000
652	A	720	GLU	-1	-0.809	-0.895	107.071	-0.007	-0.007	0.000	0.000	0.000	0.000
653	A	721	ALA	0	-0.017	0.003	106.890	0.000	0.000	0.000	0.000	0.000	0.000
654	A	722	ARG	1	0.852	0.914	107.062	0.010	0.010	0.000	0.000	0.000	0.000
655	A	723	GLU	-1	-0.887	-0.934	104.329	-0.010	-0.010	0.000	0.000	0.000	0.000
656	A	724	VAL	0	0.048	0.024	101.629	-0.001	-0.001	0.000	0.000	0.000	0.000
657	A	725	ILE	0	-0.008	-0.015	103.207	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	726	GLY	0	-0.014	-0.008	104.676	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	727	TYR	0	0.043	0.024	96.459	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	728	MET	0	-0.045	-0.018	99.296	0.000	0.000	0.000	0.000	0.000	0.000
661	A	729	VAL	0	0.032	0.017	100.752	-0.001	-0.001	0.000	0.000	0.000	0.000
662	A	730	GLN	0	-0.017	0.019	102.233	0.000	0.000	0.000	0.000	0.000	0.000
663	A	731	HIS	1	0.818	0.888	96.543	0.014	0.014	0.000	0.000	0.000	0.000
664	A	732	GLY	0	-0.016	0.001	97.437	0.000	0.000	0.000	0.000	0.000	0.000
665	A	733	LEU	0	-0.025	0.001	94.961	-0.001	-0.001	0.000	0.000	0.000	0.000
666	A	734	LYS	1	0.886	0.946	98.467	0.015	0.015	0.000	0.000	0.000	0.000
667	A	735	PRO	0	0.018	0.007	100.259	0.000	0.000	0.000	0.000	0.000	0.000
668	A	736	MET	0	0.022	0.011	99.188	0.000	0.000	0.000	0.000	0.000	0.000
669	A	737	GLU	-1	-0.842	-0.921	102.185	-0.015	-0.015	0.000	0.000	0.000	0.000
670	A	738	LEU	0	-0.004	-0.020	102.236	0.001	0.001	0.000	0.000	0.000	0.000
671	A	739	THR	0	0.011	-0.019	103.054	0.000	0.000	0.000	0.000	0.000	0.000
672	A	740	TYR	0	0.033	0.020	105.445	0.000	0.000	0.000	0.000	0.000	0.000
673	A	741	ARG	1	0.878	0.930	108.399	0.012	0.012	0.000	0.000	0.000	0.000
674	A	742	ARG	1	0.898	0.949	105.833	0.010	0.010	0.000	0.000	0.000	0.000
675	A	743	VAL	0	0.006	0.014	108.461	0.000	0.000	0.000	0.000	0.000	0.000
676	A	744	VAL	0	0.039	0.010	110.761	0.000	0.000	0.000	0.000	0.000	0.000
677	A	745	GLU	-1	-0.820	-0.888	109.971	-0.010	-0.010	0.000	0.000	0.000	0.000
678	A	746	SER	0	-0.019	-0.024	111.497	0.000	0.000	0.000	0.000	0.000	0.000
679	A	747	TYR	0	-0.005	-0.013	113.427	0.000	0.000	0.000	0.000	0.000	0.000
680	A	748	CYS	0	-0.041	-0.011	116.381	0.000	0.000	0.000	0.000	0.000	0.000
681	A	749	ARG	1	0.808	0.895	110.653	0.009	0.009	0.000	0.000	0.000	0.000
682	A	750	ALA	0	0.028	0.029	117.110	0.000	0.000	0.000	0.000	0.000	0.000
683	A	751	LYS	1	0.828	0.924	118.895	0.008	0.008	0.000	0.000	0.000	0.000
684	A	752	ARG	1	0.840	0.890	117.501	0.007	0.007	0.000	0.000	0.000	0.000
685	A	753	PHE	0	0.055	0.019	120.312	0.000	0.000	0.000	0.000	0.000	0.000
686	A	754	GLU	-1	-0.836	-0.921	121.656	-0.008	-0.008	0.000	0.000	0.000	0.000
687	A	755	GLU	-1	-0.752	-0.851	118.391	-0.008	-0.008	0.000	0.000	0.000	0.000
688	A	756	ALA	0	0.000	0.013	117.226	0.000	0.000	0.000	0.000	0.000	0.000
689	A	757	ARG	1	0.815	0.868	117.625	0.009	0.009	0.000	0.000	0.000	0.000
690	A	758	GLY	0	0.036	0.030	119.523	0.000	0.000	0.000	0.000	0.000	0.000
691	A	759	PHE	0	-0.005	-0.015	110.112	0.000	0.000	0.000	0.000	0.000	0.000
692	A	760	LEU	0	-0.061	-0.047	113.907	0.000	0.000	0.000	0.000	0.000	0.000
693	A	761	SER	0	-0.052	-0.022	116.056	0.000	0.000	0.000	0.000	0.000	0.000
694	A	762	GLU	-1	-0.892	-0.915	114.444	-0.010	-0.010	0.000	0.000	0.000	0.000
695	A	763	VAL	0	-0.112	-0.042	109.981	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	773	LYS	1	0.907	0.923	115.128	0.012	0.012	0.000	0.000	0.000	0.000
697	A	774	ALA	0	0.009	0.000	112.897	0.000	0.000	0.000	0.000	0.000	0.000
698	A	775	LEU	0	0.007	0.001	110.836	0.000	0.000	0.000	0.000	0.000	0.000
699	A	776	GLU	-1	-0.789	-0.873	114.975	-0.011	-0.011	0.000	0.000	0.000	0.000
700	A	777	ALA	0	0.009	0.005	117.965	0.000	0.000	0.000	0.000	0.000	0.000
701	A	778	TYR	0	-0.023	-0.010	114.541	0.000	0.000	0.000	0.000	0.000	0.000
702	A	779	ILE	0	0.024	0.000	117.292	0.000	0.000	0.000	0.000	0.000	0.000
703	A	780	GLU	-1	-0.849	-0.908	119.756	-0.009	-0.009	0.000	0.000	0.000	0.000
704	A	781	ASP	-1	-0.995	-0.992	120.013	-0.010	-0.010	0.000	0.000	0.000	0.000
705	A	782	ALA	0	-0.037	-0.023	119.323	0.000	0.000	0.000	0.000	0.000	0.000
706	A	783	GLN	0	-0.092	-0.027	121.413	0.000	0.000	0.000	0.000	0.000	0.000
707	A	784	PHE	0	-0.018	0.001	124.724	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:69:HIS)