FMO DATABASE

FMODB ID: 2KVMR

Calculation Name: 5RME-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile

ligand 3-letter code: RYM

PDB ID: 5RME

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-01

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	763
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13285377.354802
FMO2-HF: Nuclear repulsion	13043302.598983
FMO2-HF: Total energy	-242074.755819
FMO2-MP2: Total energy	-242764.315362

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:1:ALA )

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

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.
-8.426	-14.756	20.53	-5.995	-8.204	0.001

Interaction energy analysis for fragmet #1(A:1:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.002

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	3	GLY	0	0.022	0.017	3.866	2.526	3.591	-0.014	-0.450	-0.601	0.001
4	A	4	ALA	0	-0.010	0.001	6.382	-0.490	-0.490	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.693	-0.735	9.173	-0.022	-0.022	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.026	-0.021	10.956	0.025	0.025	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.052	-0.034	13.426	0.009	0.009	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.114	-0.096	15.150	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.024	-0.025	14.152	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.003	-0.028	12.924	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.070	0.045	9.460	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.051	-0.035	8.071	0.074	0.074	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.030	0.012	4.062	-0.064	0.084	0.000	-0.065	-0.082	0.000
14	A	14	LEU	0	-0.009	0.002	3.396	-1.224	-0.456	0.033	-0.385	-0.416	-0.003
15	A	15	ARG	1	0.918	0.986	3.282	-1.663	-0.955	0.101	-0.242	-0.567	-0.001
16	A	16	CYM	-1	-0.783	-0.664	7.183	-0.052	-0.052	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.013	-0.011	10.517	0.119	0.119	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.042	-0.006	11.067	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.029	-0.109	12.985	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.021	0.004	13.635	0.041	0.041	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.729	0.843	12.841	-0.489	-0.489	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.840	0.939	8.129	-0.222	-0.222	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.012	0.004	8.051	0.199	0.199	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.013	-0.005	2.701	-0.654	-0.085	0.480	-0.255	-0.793	-0.002
25	A	25	LEU	0	-0.004	0.006	7.839	0.054	0.054	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.035	-0.045	10.045	-0.160	-0.160	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.031	-0.006	11.426	0.047	0.047	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.900	0.935	12.966	0.355	0.355	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.054	0.059	14.856	0.022	0.022	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.013	-0.029	11.522	0.028	0.028	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.026	0.032	13.676	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.805	-0.906	16.459	-0.088	-0.088	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.690	0.785	13.932	0.026	0.026	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.024	0.020	14.087	0.016	0.016	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.061	-0.025	17.248	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.029	-0.013	20.440	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.035	-0.022	19.088	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.000	0.015	20.352	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.007	-0.009	15.616	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.860	0.935	16.245	0.080	0.080	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.032	-0.005	11.143	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.031	0.013	8.069	0.037	0.037	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.038	-0.029	5.554	0.063	0.063	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.022	0.009	2.485	-0.448	-0.338	0.659	-0.288	-0.481	-0.001
45	A	45	VAL	0	-0.017	-0.020	2.461	0.377	-0.473	4.562	-0.990	-2.722	-0.005
46	A	46	ASN	0	0.033	0.043	3.127	1.409	0.206	0.136	1.245	-0.178	-0.001
47	A	47	PRO	0	0.030	-0.010	6.276	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.049	-0.031	7.995	-0.081	-0.081	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.035	0.024	10.445	0.076	0.076	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.042	0.021	13.704	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.028	-0.016	14.199	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.002	0.000	16.547	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.026	-0.004	20.393	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.011	0.009	21.582	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.096	-0.049	20.408	0.013	0.013	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.840	-0.917	19.652	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.016	-0.020	18.566	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.006	-0.011	15.016	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.765	-0.842	14.774	-0.150	-0.150	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.061	0.020	12.695	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.056	-0.076	15.206	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.066	-0.016	18.673	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.002	0.010	14.358	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.004	-0.008	17.317	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.002	0.018	13.339	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.004	-0.021	16.310	0.039	0.039	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.031	0.013	17.846	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.025	-0.021	13.277	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.000	0.013	12.724	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.014	-0.011	8.233	0.017	0.017	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.036	0.015	14.901	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	CYS	0	0.024	0.026	18.263	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	LYS	1	1.027	0.987	20.525	0.112	0.112	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.027	-0.028	23.871	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.054	0.011	21.853	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.823	0.956	21.361	0.178	0.178	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.056	0.049	21.286	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.017	-0.007	24.306	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.002	0.005	23.337	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.007	-0.026	20.591	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.005	0.013	18.478	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.009	0.005	18.590	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.027	-0.011	12.413	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.043	0.006	15.382	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.050	0.013	17.716	0.024	0.024	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.016	-0.012	19.509	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.027	0.005	20.536	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.053	-0.022	16.086	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.046	0.022	11.390	0.018	0.018	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.016	0.001	11.271	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.090	0.044	9.166	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.022	-0.009	6.392	0.169	0.169	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.010	-0.009	7.365	0.167	0.167	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.922	0.989	12.614	0.603	0.603	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.049	0.028	14.575	0.048	0.048	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.026	0.000	22.360	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.002	-0.007	18.435	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.050	0.030	20.891	0.005	0.005	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.855	-0.924	23.175	0.044	0.044	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.039	0.004	14.301	0.012	0.012	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.028	0.014	19.296	0.023	0.023	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.044	0.038	20.821	0.010	0.010	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.004	0.001	19.895	0.010	0.010	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.061	-0.031	17.418	0.018	0.018	0.000	0.000	0.000	0.000
105	A	111	THR	0	0.001	-0.008	18.968	0.011	0.011	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.051	0.030	21.789	0.002	0.002	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.759	-0.803	23.434	0.091	0.091	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.002	-0.008	21.632	0.008	0.008	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.012	0.002	27.363	0.000	0.000	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.018	0.000	29.680	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.075	0.041	30.852	0.007	0.007	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.038	0.018	31.490	0.005	0.005	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.729	-0.842	26.868	0.079	0.079	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.005	-0.022	27.165	0.012	0.012	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.035	-0.001	28.941	0.005	0.005	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.051	0.036	25.075	0.001	0.001	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.036	-0.015	24.557	0.003	0.003	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.019	-0.027	25.460	0.019	0.019	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.014	0.018	28.112	0.000	0.000	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.042	0.015	23.329	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.046	0.010	21.004	0.008	0.008	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.705	-0.832	22.358	0.161	0.161	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.921	0.956	14.807	-0.127	-0.127	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.037	0.016	17.896	0.030	0.030	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.862	0.961	19.624	-0.097	-0.097	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.023	0.032	17.851	0.005	0.005	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.046	0.025	14.281	0.024	0.024	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.021	0.009	17.144	0.013	0.013	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.024	-0.015	20.638	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.781	-0.876	13.963	0.595	0.595	0.000	0.000	0.000	0.000
131	A	137	THR	0	0.005	-0.015	17.465	0.018	0.018	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.054	0.023	18.839	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.964	0.997	21.212	-0.257	-0.257	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.019	-0.001	18.114	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.030	0.019	20.161	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.784	-0.846	22.552	0.152	0.152	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.824	-0.900	22.338	0.191	0.191	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.018	-0.033	20.304	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	145	PHE	0	-0.008	0.008	23.510	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.776	0.867	26.913	-0.195	-0.195	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.008	-0.003	23.369	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.032	-0.016	27.979	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.064	-0.028	30.167	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.002	0.005	33.178	0.003	0.003	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.002	-0.006	32.615	0.001	0.001	0.000	0.000	0.000	0.000
146	A	152	ALA	0	0.002	0.010	36.505	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.028	0.007	39.835	0.005	0.005	0.000	0.000	0.000	0.000
148	A	154	VAL	0	0.005	0.015	42.103	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.896	0.939	45.539	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.793	-0.888	48.259	0.044	0.044	0.000	0.000	0.000	0.000
151	A	157	VAL	0	0.019	0.006	48.995	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.067	-0.016	51.266	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.007	-0.023	53.310	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.814	-0.874	52.086	0.056	0.056	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.833	0.885	49.986	-0.052	-0.052	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.871	-0.931	50.337	0.051	0.051	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.017	-0.006	45.695	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	HIS	0	-0.047	-0.038	49.618	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.002	0.000	42.696	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.060	-0.034	44.642	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.010	-0.008	38.216	0.004	0.004	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.828	-0.890	35.412	0.077	0.077	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.013	0.000	39.462	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.010	-0.013	38.115	0.002	0.002	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.874	0.932	32.475	-0.081	-0.081	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.028	0.004	34.717	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.998	0.983	37.114	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.008	0.021	35.639	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.039	-0.012	37.231	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.006	0.001	39.707	0.004	0.004	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.027	-0.006	40.032	0.000	0.000	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.824	0.869	41.244	-0.071	-0.071	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.039	-0.015	36.807	0.001	0.001	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.012	0.000	33.557	0.006	0.006	0.000	0.000	0.000	0.000
175	A	181	VAL	0	0.008	0.009	34.609	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	182	PHE	0	-0.015	-0.026	34.193	0.008	0.008	0.000	0.000	0.000	0.000
177	A	183	THR	0	0.001	0.012	32.770	0.000	0.000	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.045	0.042	34.962	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.047	-0.036	31.288	0.012	0.012	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.069	0.047	37.312	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.033	0.008	35.421	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.049	-0.051	31.717	0.014	0.014	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.028	0.031	35.623	0.002	0.002	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.056	0.018	37.176	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.908	-0.971	33.639	0.142	0.142	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.040	0.030	37.343	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.041	-0.002	38.778	0.002	0.002	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.038	0.017	39.834	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.867	-0.894	43.697	0.068	0.068	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.943	0.993	46.586	-0.051	-0.051	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.013	0.013	49.091	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.034	0.006	55.165	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.067	-0.048	51.134	0.000	0.000	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.045	0.039	50.235	0.002	0.002	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.068	-0.026	45.461	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.034	0.010	48.606	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.066	-0.026	45.078	0.004	0.004	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.872	0.906	43.116	-0.078	-0.078	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.069	0.022	42.521	0.004	0.004	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.069	-0.039	38.682	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.003	0.013	40.386	0.001	0.001	0.000	0.000	0.000	0.000
202	A	216	THR	0	0.001	-0.005	43.070	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.007	-0.013	43.814	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.950	0.977	46.553	-0.057	-0.057	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.035	-0.003	42.441	0.000	0.000	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.036	-0.021	44.880	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.021	0.008	45.833	0.002	0.002	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.044	-0.014	44.188	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.797	-0.891	41.401	0.081	0.081	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.061	-0.046	33.938	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.008	-0.023	37.436	0.005	0.005	0.000	0.000	0.000	0.000
212	A	226	VAL	0	-0.012	-0.014	31.338	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.001	0.007	31.521	0.002	0.002	0.000	0.000	0.000	0.000
214	A	228	THR	0	-0.001	-0.012	28.827	0.005	0.005	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.041	-0.010	24.853	0.010	0.010	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.038	-0.015	22.398	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.019	-0.003	17.605	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.010	0.016	18.243	0.001	0.001	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.044	0.021	16.430	0.079	0.079	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.041	0.028	12.442	-0.061	-0.061	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.045	0.010	14.993	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.027	-0.017	15.212	0.046	0.046	0.000	0.000	0.000	0.000
223	A	237	ALA	0	-0.004	0.021	16.844	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.003	0.031	20.537	0.007	0.007	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.036	-0.041	22.416	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.019	0.001	25.258	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.021	0.025	26.087	0.004	0.004	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.005	0.003	25.975	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.032	-0.003	28.721	0.005	0.005	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.834	-0.888	31.082	0.091	0.091	0.000	0.000	0.000	0.000
231	A	245	HIS	0	-0.011	-0.003	34.588	0.003	0.003	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.043	-0.042	34.560	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.024	0.010	40.685	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.937	0.959	43.476	-0.052	-0.052	0.000	0.000	0.000	0.000
235	A	249	ILE	0	-0.011	-0.009	42.849	0.003	0.003	0.000	0.000	0.000	0.000
236	A	250	THR	0	0.039	0.041	37.809	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.018	-0.012	39.055	0.003	0.003	0.000	0.000	0.000	0.000
238	A	252	LEU	0	-0.012	0.000	40.045	0.004	0.004	0.000	0.000	0.000	0.000
239	A	253	TYR	0	-0.006	-0.019	42.885	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	254	PRO	0	-0.008	0.007	46.654	0.001	0.001	0.000	0.000	0.000	0.000
241	A	255	THR	0	0.007	0.011	49.010	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.046	-0.028	52.303	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	257	ASN	0	0.010	-0.003	55.254	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.049	-0.007	51.792	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.037	0.009	55.059	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.780	-0.907	56.201	0.039	0.039	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.843	-0.865	55.512	0.049	0.049	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.062	-0.018	50.660	0.001	0.001	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.095	0.046	52.821	0.002	0.002	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.004	-0.004	53.195	0.000	0.000	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.070	-0.034	49.147	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.049	0.032	49.174	0.002	0.002	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.064	0.041	49.271	0.002	0.002	0.000	0.000	0.000	0.000
254	A	268	ASN	0	0.005	-0.009	46.088	0.000	0.000	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.004	0.004	44.927	0.002	0.002	0.000	0.000	0.000	0.000
256	A	270	GLN	0	-0.007	0.016	45.187	0.002	0.002	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.853	0.921	42.050	-0.055	-0.055	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.022	-0.004	39.889	0.002	0.002	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.050	0.023	39.778	0.005	0.005	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.068	-0.027	41.104	0.000	0.000	0.000	0.000	0.000	0.000
261	A	275	GLN	0	-0.001	-0.010	37.718	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.903	0.980	30.405	-0.105	-0.105	0.000	0.000	0.000	0.000
263	A	277	TYR	0	0.006	0.002	31.318	0.006	0.006	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.028	0.005	34.740	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.031	-0.020	36.185	0.004	0.004	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.001	-0.004	38.700	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.005	-0.012	41.296	0.003	0.003	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.013	-0.015	43.088	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.001	0.023	45.549	0.003	0.003	0.000	0.000	0.000	0.000
270	A	284	PRO	0	0.012	0.031	47.459	0.001	0.001	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.040	0.030	49.019	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.045	-0.048	48.525	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.019	0.021	49.809	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.868	0.964	42.628	-0.071	-0.071	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.057	0.021	45.285	0.000	0.000	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.031	-0.020	46.268	0.003	0.003	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.038	0.010	42.925	0.000	0.000	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.008	0.000	42.338	0.001	0.001	0.000	0.000	0.000	0.000
279	A	293	ILE	0	0.003	0.010	43.896	0.002	0.002	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.049	0.011	46.193	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.045	-0.009	41.226	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	296	ALA	0	0.003	-0.006	44.316	0.000	0.000	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.016	0.017	45.535	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	298	TYR	0	0.012	0.000	47.243	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.013	-0.047	44.037	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.063	0.052	45.164	0.004	0.004	0.000	0.000	0.000	0.000
287	A	301	SER	0	-0.038	-0.004	45.475	0.002	0.002	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.022	-0.008	41.112	0.003	0.003	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.830	0.922	33.740	-0.131	-0.131	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.034	-0.023	38.222	0.003	0.003	0.000	0.000	0.000	0.000
291	A	305	VAL	0	-0.009	0.004	33.111	0.001	0.001	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.024	-0.023	36.293	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.007	-0.021	32.110	0.007	0.007	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.010	0.002	34.806	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.055	0.000	32.157	0.010	0.010	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.005	-0.006	33.248	0.006	0.006	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.095	0.030	35.106	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.049	0.041	38.330	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.039	0.028	38.551	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.025	0.025	36.319	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.731	-0.867	39.619	0.097	0.097	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.052	-0.010	42.905	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.001	0.007	39.830	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.038	-0.001	42.052	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.881	-0.946	44.767	0.067	0.067	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.785	0.908	46.863	-0.062	-0.062	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.027	-0.006	45.345	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.038	-0.008	47.472	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.876	0.959	49.832	-0.054	-0.054	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.100	-0.082	50.352	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.024	0.014	45.561	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.017	-0.008	48.970	0.000	0.000	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.065	0.032	48.269	0.003	0.003	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.856	-0.925	47.650	0.071	0.071	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.841	0.929	44.910	-0.066	-0.066	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.021	-0.004	43.132	0.003	0.003	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.071	-0.056	39.459	0.001	0.001	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.835	0.911	37.293	-0.110	-0.110	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.033	-0.022	33.324	0.000	0.000	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.020	-0.002	36.173	0.001	0.001	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.028	-0.013	31.676	0.004	0.004	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.055	0.010	32.362	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.909	0.967	30.370	-0.179	-0.179	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.028	0.016	34.059	0.005	0.005	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.931	0.969	32.085	-0.158	-0.158	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.053	-0.033	37.305	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.916	-0.939	40.508	0.081	0.081	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.092	-0.043	40.112	0.003	0.003	0.000	0.000	0.000	0.000
329	A	343	PHE	0	0.037	0.009	42.841	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.860	-0.922	43.907	0.088	0.088	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.838	0.930	46.417	-0.072	-0.072	0.000	0.000	0.000	0.000
332	A	346	PHE	0	0.032	0.015	43.329	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.921	0.952	42.647	-0.090	-0.090	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.057	0.040	39.515	0.004	0.004	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.026	-0.008	36.312	0.002	0.002	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.010	-0.016	36.914	0.006	0.006	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.030	-0.014	32.329	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.019	-0.010	34.282	0.004	0.004	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.750	-0.793	37.411	0.089	0.089	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.049	-0.042	39.256	0.005	0.005	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.014	-0.032	40.283	0.002	0.002	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.013	0.024	35.082	0.001	0.001	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.006	-0.009	37.715	0.001	0.001	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.018	-0.022	32.304	0.002	0.002	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.065	0.056	32.644	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.053	0.026	27.584	0.008	0.008	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.039	-0.013	26.842	0.029	0.029	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.056	-0.027	28.052	0.010	0.010	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.022	0.005	28.215	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.031	0.013	27.724	0.020	0.020	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.917	-0.952	22.193	0.343	0.343	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.019	-0.008	26.813	-0.017	-0.017	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.016	0.006	29.110	0.006	0.006	0.000	0.000	0.000	0.000
354	A	368	ALA	0	0.011	0.004	31.507	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.724	-0.789	34.221	0.096	0.096	0.000	0.000	0.000	0.000
356	A	370	ILE	0	0.011	-0.014	36.848	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.007	0.019	31.813	0.004	0.004	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.003	-0.006	35.091	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.007	-0.008	29.691	0.006	0.006	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.691	-0.780	35.194	0.081	0.081	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.727	-0.794	36.476	0.102	0.102	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.005	0.006	32.668	0.004	0.004	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.018	0.010	34.586	0.004	0.004	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.041	0.006	35.264	0.000	0.000	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.018	0.001	30.777	0.008	0.008	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.011	-0.015	27.094	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.070	-0.007	24.677	0.000	0.000	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.009	-0.021	19.094	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.763	-0.806	23.798	0.197	0.197	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.036	-0.002	26.631	0.003	0.003	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.043	0.025	20.943	0.011	0.011	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.020	-0.018	22.511	0.009	0.009	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.017	0.011	23.783	0.005	0.005	0.000	0.000	0.000	0.000
374	A	388	ASN	0	0.009	0.015	24.553	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.042	-0.014	20.827	0.001	0.001	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.850	0.927	22.653	-0.267	-0.267	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.008	0.014	25.211	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.878	0.965	23.739	-0.239	-0.239	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.034	-0.010	28.579	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.763	0.906	31.889	-0.092	-0.092	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.767	0.871	34.612	-0.088	-0.088	0.000	0.000	0.000	0.000
382	A	396	TYR	0	-0.006	-0.012	28.556	0.002	0.002	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.000	-0.002	34.227	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.019	-0.018	29.799	0.003	0.003	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.022	0.011	36.430	-0.008	-0.008	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.026	-0.002	38.848	0.005	0.005	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.695	-0.819	40.362	0.058	0.058	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.034	0.020	38.754	0.003	0.003	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.010	0.017	40.196	0.000	0.000	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.052	-0.041	41.987	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	405	LEU	0	-0.003	0.010	40.162	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.005	0.027	34.944	0.004	0.004	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.045	0.014	32.289	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.041	-0.015	33.936	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.819	0.933	29.374	-0.115	-0.115	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.027	-0.009	30.232	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.010	0.013	26.242	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.060	0.007	30.707	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	413	THR	0	-0.008	-0.008	32.778	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.854	0.943	32.237	-0.066	-0.066	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.077	0.033	35.287	0.002	0.002	0.000	0.000	0.000	0.000
402	A	416	THR	0	-0.004	0.000	37.431	0.003	0.003	0.000	0.000	0.000	0.000
403	A	417	LEU	0	0.002	0.006	32.465	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.791	-0.883	36.092	0.055	0.055	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.009	-0.020	36.371	0.005	0.005	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.832	-0.868	35.656	0.060	0.060	0.000	0.000	0.000	0.000
407	A	421	TYR	0	0.012	-0.010	32.145	0.002	0.002	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.052	0.003	31.602	0.007	0.007	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.042	0.016	29.742	0.006	0.006	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.047	0.000	27.241	-0.011	-0.011	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.015	0.024	30.287	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.073	-0.033	33.366	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.877	0.939	31.452	-0.072	-0.072	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.019	0.008	32.520	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.021	-0.016	35.611	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.829	0.909	37.943	-0.059	-0.059	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.052	-0.027	36.104	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.016	-0.003	36.737	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.033	0.039	40.026	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.049	-0.025	40.206	0.003	0.003	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.781	-0.852	38.926	0.065	0.065	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.034	-0.008	41.708	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.032	0.012	44.219	0.003	0.003	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.054	-0.012	46.856	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.085	0.032	49.159	0.000	0.000	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.034	-0.022	52.014	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	441	CYS	0	-0.023	0.014	52.830	0.002	0.002	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.932	0.961	54.292	-0.044	-0.044	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.843	0.916	49.172	-0.057	-0.057	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.057	-0.013	54.654	0.000	0.000	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.066	0.034	57.207	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.064	0.031	59.331	0.001	0.001	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.725	-0.841	59.852	0.033	0.033	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.040	0.022	54.874	0.000	0.000	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.051	-0.035	55.098	0.001	0.001	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.820	-0.899	55.663	0.033	0.033	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.051	-0.019	54.845	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.022	0.009	50.982	0.000	0.000	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.065	-0.043	51.628	0.001	0.001	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.070	0.040	52.626	0.000	0.000	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.077	-0.013	50.076	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.016	-0.015	46.548	0.000	0.000	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.048	-0.047	46.145	0.002	0.002	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.778	-0.875	49.311	0.033	0.033	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.045	-0.025	51.158	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.828	0.902	50.470	-0.036	-0.036	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.056	-0.011	50.856	0.001	0.001	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.905	0.960	53.250	-0.035	-0.035	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.010	-0.002	56.138	0.002	0.002	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.028	0.021	58.512	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.803	0.904	59.069	-0.042	-0.042	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.798	-0.886	62.149	0.029	0.029	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.863	0.921	63.200	-0.029	-0.029	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.052	-0.030	63.444	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.015	0.027	65.614	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.012	0.025	64.913	0.000	0.000	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.030	0.022	61.416	0.002	0.002	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.063	0.031	62.735	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.780	0.902	61.047	-0.028	-0.028	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.025	0.013	61.547	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	475	PHE	0	-0.014	0.011	59.112	0.001	0.001	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.064	0.025	60.965	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.847	0.924	57.674	-0.029	-0.029	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.016	0.029	58.823	0.002	0.002	0.000	0.000	0.000	0.000
465	A	479	VAL	0	-0.006	-0.016	59.031	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.006	0.016	52.633	0.001	0.001	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.047	-0.023	54.750	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.036	-0.003	49.264	0.002	0.002	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.875	-0.922	48.364	0.052	0.052	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.006	0.001	43.846	0.003	0.003	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.002	-0.001	43.561	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.075	-0.043	45.594	0.001	0.001	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.063	0.043	46.873	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.041	-0.014	50.144	0.002	0.002	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.001	-0.030	53.561	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.958	0.970	56.820	-0.038	-0.038	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.044	0.027	59.807	0.000	0.000	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.003	0.000	56.779	0.001	0.001	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.027	-0.015	56.472	0.000	0.000	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.036	-0.010	60.489	0.000	0.000	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.068	0.023	63.340	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.012	0.007	60.062	0.000	0.000	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.855	0.901	63.430	-0.030	-0.030	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.817	-0.878	65.584	0.027	0.027	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.048	0.023	64.612	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.007	-0.003	62.909	0.000	0.000	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.131	-0.065	67.198	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.902	0.943	70.702	-0.027	-0.027	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.027	-0.001	68.023	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.046	0.017	68.034	0.001	0.001	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.016	0.015	67.955	0.001	0.001	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.026	-0.017	61.265	0.002	0.002	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.901	0.960	63.122	-0.031	-0.031	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.886	0.941	61.646	-0.040	-0.040	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.048	-0.017	59.639	0.002	0.002	0.000	0.000	0.000	0.000
496	A	510	VAL	0	0.009	0.012	52.930	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.005	0.006	53.957	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.004	-0.013	50.069	0.003	0.003	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.003	-0.011	50.729	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.014	-0.006	47.036	0.003	0.003	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.017	0.017	46.163	0.003	0.003	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.060	0.024	43.528	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.045	0.034	47.674	0.000	0.000	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.058	0.024	50.034	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.013	0.006	49.288	-0.004	-0.004	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.029	0.025	50.896	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.025	-0.018	52.828	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.014	0.001	55.556	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.018	0.009	54.737	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.922	0.959	56.802	-0.041	-0.041	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.066	-0.039	59.125	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.030	-0.009	59.028	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.008	0.008	60.180	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.055	-0.007	58.305	0.000	0.000	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.014	0.011	54.531	0.001	0.001	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.008	-0.009	50.897	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	531	GLN	0	-0.027	-0.012	47.114	0.005	0.005	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.033	0.007	44.138	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.060	0.023	46.143	0.001	0.001	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.736	-0.779	41.119	0.075	0.075	0.000	0.000	0.000	0.000
521	A	535	SER	0	0.040	0.027	43.036	0.001	0.001	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.013	-0.012	44.030	0.000	0.000	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.013	0.005	40.048	-0.005	-0.005	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.023	0.015	44.421	0.003	0.003	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.043	-0.006	45.717	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.831	-0.888	48.893	0.051	0.051	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.073	0.016	50.071	0.001	0.001	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.851	-0.897	55.748	0.043	0.043	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.009	-0.026	59.093	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	544	VAL	0	-0.002	0.001	54.351	0.002	0.002	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.022	0.004	57.116	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.063	0.007	50.600	0.002	0.002	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.009	0.023	54.477	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.089	0.031	51.313	0.000	0.000	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.055	-0.023	51.723	0.002	0.002	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.000	-0.011	49.571	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.687	-0.752	51.859	0.033	0.033	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.011	-0.007	46.444	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.104	0.046	43.727	0.000	0.000	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.038	-0.010	42.575	0.002	0.002	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.031	-0.036	44.626	0.002	0.002	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.019	0.015	47.806	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.068	0.068	42.507	0.001	0.001	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.063	0.014	45.496	0.001	0.001	0.000	0.000	0.000	0.000
545	A	559	ASN	0	0.017	0.021	41.225	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.784	0.872	40.705	-0.067	-0.067	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.055	0.010	45.565	0.000	0.000	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.008	-0.025	46.109	-0.003	-0.003	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.016	0.026	44.389	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.026	-0.009	47.835	0.000	0.000	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.014	-0.001	50.351	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.042	-0.044	49.925	0.000	0.000	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.813	0.897	47.389	-0.059	-0.059	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.031	0.027	52.318	0.000	0.000	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.854	0.917	56.007	-0.048	-0.048	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.029	-0.009	58.281	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.076	0.027	61.034	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.037	-0.029	55.619	0.002	0.002	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.011	0.028	59.716	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.055	-0.014	56.129	0.002	0.002	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.001	0.005	58.339	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.048	-0.020	54.157	0.002	0.002	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.030	-0.014	54.736	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.766	-0.870	53.411	0.034	0.034	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.840	0.928	55.559	-0.026	-0.026	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.709	-0.817	52.986	0.034	0.034	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.014	-0.010	50.620	0.000	0.000	0.000	0.000	0.000	0.000
568	A	582	TYR	0	-0.021	-0.024	55.203	0.000	0.000	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.800	-0.869	58.653	0.026	0.026	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.817	0.907	52.638	-0.035	-0.035	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.014	0.015	56.135	0.000	0.000	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.031	0.004	58.765	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.042	-0.047	57.413	0.001	0.001	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.048	0.023	63.194	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.025	-0.016	65.579	0.001	0.001	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.015	-0.010	65.885	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.949	-0.972	67.839	0.022	0.022	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.938	-0.968	68.069	0.026	0.026	0.000	0.000	0.000	0.000
579	A	802	HOH	0	0.014	0.021	31.462	-0.004	-0.004	0.000	0.000	0.000	0.000
580	A	803	HOH	0	0.039	0.023	17.755	-0.011	-0.011	0.000	0.000	0.000	0.000
581	A	804	HOH	0	0.005	-0.031	44.328	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	806	HOH	0	0.017	0.001	59.822	0.000	0.000	0.000	0.000	0.000	0.000
583	A	807	HOH	0	-0.049	-0.062	26.122	0.005	0.005	0.000	0.000	0.000	0.000
584	A	808	HOH	0	-0.009	-0.020	34.105	0.001	0.001	0.000	0.000	0.000	0.000
585	A	809	HOH	0	-0.020	-0.024	41.853	-0.002	-0.002	0.000	0.000	0.000	0.000
586	A	810	HOH	0	-0.008	-0.009	47.452	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	812	HOH	0	0.021	0.003	44.146	0.002	0.002	0.000	0.000	0.000	0.000
588	A	813	HOH	0	-0.054	-0.035	26.087	0.002	0.002	0.000	0.000	0.000	0.000
589	A	816	HOH	0	0.000	-0.015	15.650	0.018	0.018	0.000	0.000	0.000	0.000
590	A	817	HOH	0	-0.068	-0.051	50.218	0.000	0.000	0.000	0.000	0.000	0.000
591	A	818	HOH	0	0.003	-0.006	19.608	0.015	0.015	0.000	0.000	0.000	0.000
592	A	819	HOH	0	-0.050	-0.042	56.979	0.000	0.000	0.000	0.000	0.000	0.000
593	A	820	HOH	0	-0.020	-0.034	43.621	0.000	0.000	0.000	0.000	0.000	0.000
594	A	821	HOH	0	-0.018	-0.028	29.221	0.000	0.000	0.000	0.000	0.000	0.000
595	A	822	HOH	0	0.014	-0.017	28.646	-0.002	-0.002	0.000	0.000	0.000	0.000
596	A	823	HOH	0	-0.026	-0.020	67.696	0.000	0.000	0.000	0.000	0.000	0.000
597	A	824	HOH	0	-0.019	-0.029	20.382	0.002	0.002	0.000	0.000	0.000	0.000
598	A	825	HOH	0	0.000	0.001	32.630	0.001	0.001	0.000	0.000	0.000	0.000
599	A	826	HOH	0	-0.025	-0.013	45.156	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	827	HOH	0	-0.026	-0.021	27.666	-0.006	-0.006	0.000	0.000	0.000	0.000
601	A	828	HOH	0	-0.028	-0.039	28.693	-0.004	-0.004	0.000	0.000	0.000	0.000
602	A	829	HOH	0	0.015	0.010	14.863	0.009	0.009	0.000	0.000	0.000	0.000
603	A	830	HOH	0	0.001	-0.028	27.592	-0.002	-0.002	0.000	0.000	0.000	0.000
604	A	831	HOH	0	0.005	-0.005	43.880	0.000	0.000	0.000	0.000	0.000	0.000
605	A	832	HOH	0	-0.027	-0.022	54.852	0.000	0.000	0.000	0.000	0.000	0.000
606	A	833	HOH	0	-0.035	-0.046	51.389	0.001	0.001	0.000	0.000	0.000	0.000
607	A	834	HOH	0	-0.011	-0.006	60.888	0.000	0.000	0.000	0.000	0.000	0.000
608	A	835	HOH	0	-0.027	-0.029	42.969	-0.002	-0.002	0.000	0.000	0.000	0.000
609	A	836	HOH	0	-0.034	-0.026	23.676	-0.002	-0.002	0.000	0.000	0.000	0.000
610	A	837	HOH	0	-0.026	-0.026	65.849	0.000	0.000	0.000	0.000	0.000	0.000
611	A	838	HOH	0	-0.029	-0.014	23.228	0.000	0.000	0.000	0.000	0.000	0.000
612	A	839	HOH	0	-0.029	-0.035	36.228	0.002	0.002	0.000	0.000	0.000	0.000
613	A	840	HOH	0	-0.007	-0.014	54.893	0.000	0.000	0.000	0.000	0.000	0.000
614	A	841	HOH	0	-0.016	-0.008	56.237	0.001	0.001	0.000	0.000	0.000	0.000
615	A	843	HOH	0	-0.026	-0.028	57.681	0.000	0.000	0.000	0.000	0.000	0.000
616	A	844	HOH	0	-0.045	-0.038	64.012	0.000	0.000	0.000	0.000	0.000	0.000
617	A	845	HOH	0	0.033	0.012	49.897	0.001	0.001	0.000	0.000	0.000	0.000
618	A	846	HOH	0	-0.045	-0.034	48.040	0.001	0.001	0.000	0.000	0.000	0.000
619	A	847	HOH	0	-0.006	-0.019	21.008	0.010	0.010	0.000	0.000	0.000	0.000
620	A	848	HOH	0	-0.036	-0.031	30.306	-0.002	-0.002	0.000	0.000	0.000	0.000
621	A	849	HOH	0	0.015	0.005	61.740	0.000	0.000	0.000	0.000	0.000	0.000
622	A	852	HOH	0	-0.005	-0.012	44.958	0.001	0.001	0.000	0.000	0.000	0.000
623	A	853	HOH	0	-0.003	-0.025	43.425	0.000	0.000	0.000	0.000	0.000	0.000
624	A	854	HOH	0	0.007	0.005	42.361	0.002	0.002	0.000	0.000	0.000	0.000
625	A	855	HOH	0	0.008	0.002	55.567	0.000	0.000	0.000	0.000	0.000	0.000
626	A	856	HOH	0	0.002	0.002	40.094	0.000	0.000	0.000	0.000	0.000	0.000
627	A	857	HOH	0	0.006	-0.001	61.415	0.000	0.000	0.000	0.000	0.000	0.000
628	A	858	HOH	0	0.011	-0.006	39.641	0.001	0.001	0.000	0.000	0.000	0.000
629	A	859	HOH	0	-0.037	-0.037	30.566	0.003	0.003	0.000	0.000	0.000	0.000
630	A	860	HOH	0	-0.018	-0.011	37.023	0.000	0.000	0.000	0.000	0.000	0.000
631	A	861	HOH	0	-0.019	-0.026	20.230	-0.004	-0.004	0.000	0.000	0.000	0.000
632	A	862	HOH	0	-0.009	-0.021	1.836	-9.204	-16.849	14.573	-4.565	-2.364	0.013
633	A	863	HOH	0	-0.001	-0.003	56.876	0.000	0.000	0.000	0.000	0.000	0.000
634	A	864	HOH	0	-0.013	-0.027	43.928	0.000	0.000	0.000	0.000	0.000	0.000
635	A	865	HOH	0	0.000	-0.005	32.409	-0.001	-0.001	0.000	0.000	0.000	0.000
636	A	866	HOH	0	0.018	0.000	46.321	0.000	0.000	0.000	0.000	0.000	0.000
637	A	868	HOH	0	-0.053	-0.040	39.319	0.001	0.001	0.000	0.000	0.000	0.000
638	A	869	HOH	0	-0.010	-0.022	55.009	0.000	0.000	0.000	0.000	0.000	0.000
639	A	870	HOH	0	0.015	0.004	45.142	0.001	0.001	0.000	0.000	0.000	0.000
640	A	871	HOH	0	-0.037	-0.029	29.422	0.000	0.000	0.000	0.000	0.000	0.000
641	A	872	HOH	0	-0.014	-0.011	32.557	-0.003	-0.003	0.000	0.000	0.000	0.000
642	A	873	HOH	0	-0.011	-0.023	29.842	0.000	0.000	0.000	0.000	0.000	0.000
643	A	874	HOH	0	0.028	0.007	67.641	0.000	0.000	0.000	0.000	0.000	0.000
644	A	875	HOH	0	-0.039	-0.040	37.906	0.002	0.002	0.000	0.000	0.000	0.000
645	A	877	HOH	0	0.020	0.002	43.428	-0.001	-0.001	0.000	0.000	0.000	0.000
646	A	878	HOH	0	0.007	-0.002	47.789	-0.001	-0.001	0.000	0.000	0.000	0.000
647	A	879	HOH	0	-0.005	-0.006	23.032	-0.005	-0.005	0.000	0.000	0.000	0.000
648	A	880	HOH	0	-0.019	-0.019	47.099	-0.001	-0.001	0.000	0.000	0.000	0.000
649	A	881	HOH	0	0.020	0.006	65.899	0.000	0.000	0.000	0.000	0.000	0.000
650	A	882	HOH	0	-0.055	-0.047	45.879	0.002	0.002	0.000	0.000	0.000	0.000
651	A	884	HOH	0	-0.035	-0.044	12.199	-0.005	-0.005	0.000	0.000	0.000	0.000
652	A	885	HOH	0	-0.010	-0.011	30.642	-0.002	-0.002	0.000	0.000	0.000	0.000
653	A	886	HOH	0	-0.015	-0.030	29.098	-0.002	-0.002	0.000	0.000	0.000	0.000
654	A	887	HOH	0	0.011	-0.013	41.351	-0.002	-0.002	0.000	0.000	0.000	0.000
655	A	888	HOH	0	-0.052	-0.046	53.401	0.000	0.000	0.000	0.000	0.000	0.000
656	A	889	HOH	0	-0.019	-0.015	53.635	0.000	0.000	0.000	0.000	0.000	0.000
657	A	890	HOH	0	-0.049	-0.044	65.090	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	891	HOH	0	-0.001	-0.004	26.322	0.006	0.006	0.000	0.000	0.000	0.000
659	A	892	HOH	0	0.019	0.012	27.111	-0.005	-0.005	0.000	0.000	0.000	0.000
660	A	893	HOH	0	-0.012	-0.016	50.535	0.001	0.001	0.000	0.000	0.000	0.000
661	A	894	HOH	0	-0.001	-0.006	25.314	0.001	0.001	0.000	0.000	0.000	0.000
662	A	895	HOH	0	-0.013	-0.019	17.596	0.016	0.016	0.000	0.000	0.000	0.000
663	A	896	HOH	0	-0.027	-0.027	48.793	0.000	0.000	0.000	0.000	0.000	0.000
664	A	897	HOH	0	-0.049	-0.032	40.587	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	898	HOH	0	0.012	-0.004	42.838	0.000	0.000	0.000	0.000	0.000	0.000
666	A	899	HOH	0	-0.024	-0.030	28.200	0.005	0.005	0.000	0.000	0.000	0.000
667	A	900	HOH	0	-0.034	-0.028	37.533	0.000	0.000	0.000	0.000	0.000	0.000
668	A	901	HOH	0	0.015	0.007	28.198	-0.004	-0.004	0.000	0.000	0.000	0.000
669	A	902	HOH	0	0.029	-0.003	35.194	0.003	0.003	0.000	0.000	0.000	0.000
670	A	903	HOH	0	-0.005	-0.012	17.985	-0.012	-0.012	0.000	0.000	0.000	0.000
671	A	905	HOH	0	-0.026	-0.024	41.864	-0.001	-0.001	0.000	0.000	0.000	0.000
672	A	906	HOH	0	-0.004	-0.002	38.227	0.002	0.002	0.000	0.000	0.000	0.000
673	A	907	HOH	0	-0.015	-0.030	30.126	-0.002	-0.002	0.000	0.000	0.000	0.000
674	A	908	HOH	0	-0.004	-0.014	57.743	0.001	0.001	0.000	0.000	0.000	0.000
675	A	909	HOH	0	0.001	-0.001	54.083	0.001	0.001	0.000	0.000	0.000	0.000
676	A	910	HOH	0	-0.034	-0.035	24.670	0.000	0.000	0.000	0.000	0.000	0.000
677	A	911	HOH	0	0.002	0.002	49.534	0.000	0.000	0.000	0.000	0.000	0.000
678	A	912	HOH	0	-0.025	-0.025	40.175	0.002	0.002	0.000	0.000	0.000	0.000
679	A	914	HOH	0	-0.020	-0.015	51.694	0.001	0.001	0.000	0.000	0.000	0.000
680	A	915	HOH	0	-0.010	-0.007	52.980	-0.001	-0.001	0.000	0.000	0.000	0.000
681	A	916	HOH	0	-0.013	-0.016	57.852	0.000	0.000	0.000	0.000	0.000	0.000
682	A	917	HOH	0	0.000	-0.005	61.944	0.000	0.000	0.000	0.000	0.000	0.000
683	A	918	HOH	0	-0.018	-0.015	49.974	0.000	0.000	0.000	0.000	0.000	0.000
684	A	919	HOH	0	-0.022	-0.018	69.019	0.000	0.000	0.000	0.000	0.000	0.000
685	A	920	HOH	0	0.003	-0.009	17.421	-0.006	-0.006	0.000	0.000	0.000	0.000
686	A	921	HOH	0	0.003	0.005	41.777	-0.001	-0.001	0.000	0.000	0.000	0.000
687	A	922	HOH	0	0.005	-0.010	47.822	0.001	0.001	0.000	0.000	0.000	0.000
688	A	923	HOH	0	-0.013	-0.025	63.602	0.000	0.000	0.000	0.000	0.000	0.000
689	A	924	HOH	0	-0.005	-0.010	25.210	0.002	0.002	0.000	0.000	0.000	0.000
690	A	925	HOH	0	-0.041	-0.045	54.349	-0.001	-0.001	0.000	0.000	0.000	0.000
691	A	926	HOH	0	0.011	-0.001	21.253	0.006	0.006	0.000	0.000	0.000	0.000
692	A	927	HOH	0	-0.001	-0.003	44.056	0.000	0.000	0.000	0.000	0.000	0.000
693	A	928	HOH	0	-0.062	-0.045	34.615	-0.001	-0.001	0.000	0.000	0.000	0.000
694	A	929	HOH	0	0.013	-0.001	43.318	-0.001	-0.001	0.000	0.000	0.000	0.000
695	A	930	HOH	0	-0.021	-0.024	55.665	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	931	HOH	0	0.032	0.020	39.031	-0.001	-0.001	0.000	0.000	0.000	0.000
697	A	932	HOH	0	-0.025	-0.031	39.439	0.001	0.001	0.000	0.000	0.000	0.000
698	A	933	HOH	0	-0.017	-0.009	21.452	-0.011	-0.011	0.000	0.000	0.000	0.000
699	A	934	HOH	0	0.019	0.004	40.686	0.000	0.000	0.000	0.000	0.000	0.000
700	A	935	HOH	0	-0.015	-0.011	26.927	-0.007	-0.007	0.000	0.000	0.000	0.000
701	A	936	HOH	0	-0.009	-0.016	33.013	-0.001	-0.001	0.000	0.000	0.000	0.000
702	A	937	HOH	0	-0.063	-0.050	28.412	-0.003	-0.003	0.000	0.000	0.000	0.000
703	A	938	HOH	0	0.023	0.011	19.261	-0.021	-0.021	0.000	0.000	0.000	0.000
704	A	939	HOH	0	-0.001	0.002	31.004	-0.002	-0.002	0.000	0.000	0.000	0.000
705	A	940	HOH	0	0.039	0.026	44.449	0.000	0.000	0.000	0.000	0.000	0.000
706	A	941	HOH	0	0.032	0.018	36.858	0.001	0.001	0.000	0.000	0.000	0.000
707	A	942	HOH	0	-0.033	-0.021	18.245	-0.010	-0.010	0.000	0.000	0.000	0.000
708	A	943	HOH	0	-0.039	-0.039	56.888	-0.001	-0.001	0.000	0.000	0.000	0.000
709	A	944	HOH	0	-0.003	-0.015	26.832	-0.003	-0.003	0.000	0.000	0.000	0.000
710	A	945	HOH	0	0.002	-0.007	34.618	0.002	0.002	0.000	0.000	0.000	0.000
711	A	946	HOH	0	0.049	0.022	70.818	0.000	0.000	0.000	0.000	0.000	0.000
712	A	947	HOH	0	0.027	0.017	44.889	0.000	0.000	0.000	0.000	0.000	0.000
713	A	948	HOH	0	-0.027	-0.037	40.307	0.001	0.001	0.000	0.000	0.000	0.000
714	A	949	HOH	0	-0.012	-0.011	63.150	0.000	0.000	0.000	0.000	0.000	0.000
715	A	950	HOH	0	-0.039	-0.027	38.723	0.001	0.001	0.000	0.000	0.000	0.000
716	A	951	HOH	0	-0.010	-0.018	26.701	-0.005	-0.005	0.000	0.000	0.000	0.000
717	A	952	HOH	0	0.030	0.021	52.609	0.000	0.000	0.000	0.000	0.000	0.000
718	A	953	HOH	0	-0.060	-0.049	41.249	-0.001	-0.001	0.000	0.000	0.000	0.000
719	A	954	HOH	0	-0.004	-0.001	44.000	-0.002	-0.002	0.000	0.000	0.000	0.000
720	A	955	HOH	0	-0.021	-0.021	39.955	0.001	0.001	0.000	0.000	0.000	0.000
721	A	956	HOH	0	0.019	0.012	21.035	-0.016	-0.016	0.000	0.000	0.000	0.000
722	A	957	HOH	0	0.016	0.011	53.856	0.000	0.000	0.000	0.000	0.000	0.000
723	A	958	HOH	0	0.003	-0.008	64.590	0.000	0.000	0.000	0.000	0.000	0.000
724	A	959	HOH	0	-0.018	-0.020	49.529	-0.001	-0.001	0.000	0.000	0.000	0.000
725	A	960	HOH	0	0.007	-0.004	56.726	0.000	0.000	0.000	0.000	0.000	0.000
726	A	961	HOH	0	0.012	0.005	23.480	0.005	0.005	0.000	0.000	0.000	0.000
727	A	963	HOH	0	-0.021	-0.031	39.499	-0.002	-0.002	0.000	0.000	0.000	0.000
728	A	964	HOH	0	-0.027	-0.025	42.140	0.000	0.000	0.000	0.000	0.000	0.000
729	A	965	HOH	0	0.044	0.018	18.847	-0.005	-0.005	0.000	0.000	0.000	0.000
730	A	966	HOH	0	-0.016	-0.016	28.681	-0.008	-0.008	0.000	0.000	0.000	0.000
731	A	968	HOH	0	0.008	-0.001	45.963	-0.001	-0.001	0.000	0.000	0.000	0.000
732	A	969	HOH	0	0.039	0.022	57.938	0.000	0.000	0.000	0.000	0.000	0.000
733	A	970	HOH	0	-0.015	-0.014	21.809	0.001	0.001	0.000	0.000	0.000	0.000
734	A	971	HOH	0	-0.041	-0.042	38.842	0.000	0.000	0.000	0.000	0.000	0.000
735	A	972	HOH	0	-0.036	-0.037	54.371	0.000	0.000	0.000	0.000	0.000	0.000
736	A	973	HOH	0	0.003	-0.002	34.358	0.002	0.002	0.000	0.000	0.000	0.000
737	A	974	HOH	0	-0.062	-0.048	43.367	-0.002	-0.002	0.000	0.000	0.000	0.000
738	A	975	HOH	0	0.026	0.017	20.068	0.011	0.011	0.000	0.000	0.000	0.000
739	A	976	HOH	0	-0.008	-0.017	60.389	0.000	0.000	0.000	0.000	0.000	0.000
740	A	977	HOH	0	0.010	-0.018	24.786	-0.003	-0.003	0.000	0.000	0.000	0.000
741	A	978	HOH	0	0.027	0.020	69.697	0.000	0.000	0.000	0.000	0.000	0.000
742	A	979	HOH	0	-0.026	-0.027	58.648	-0.001	-0.001	0.000	0.000	0.000	0.000
743	A	981	HOH	0	0.039	0.016	24.485	0.000	0.000	0.000	0.000	0.000	0.000
744	A	982	HOH	0	0.019	0.009	47.544	-0.001	-0.001	0.000	0.000	0.000	0.000
745	A	983	HOH	0	-0.026	-0.023	63.089	0.000	0.000	0.000	0.000	0.000	0.000
746	A	985	HOH	0	-0.018	-0.027	23.228	-0.004	-0.004	0.000	0.000	0.000	0.000
747	A	986	HOH	0	0.008	-0.008	63.074	0.000	0.000	0.000	0.000	0.000	0.000
748	A	987	HOH	0	0.007	0.000	47.131	0.001	0.001	0.000	0.000	0.000	0.000
749	A	988	HOH	0	0.003	-0.009	38.411	0.002	0.002	0.000	0.000	0.000	0.000
750	A	989	HOH	0	-0.003	-0.017	19.429	-0.023	-0.023	0.000	0.000	0.000	0.000
751	A	990	HOH	0	0.012	-0.009	30.668	-0.004	-0.004	0.000	0.000	0.000	0.000
752	A	991	HOH	0	-0.020	-0.021	31.767	0.002	0.002	0.000	0.000	0.000	0.000
753	A	992	HOH	0	0.036	0.019	33.241	-0.004	-0.004	0.000	0.000	0.000	0.000
754	A	993	HOH	0	-0.011	-0.029	42.003	-0.001	-0.001	0.000	0.000	0.000	0.000
755	A	994	HOH	0	-0.030	-0.028	43.781	0.000	0.000	0.000	0.000	0.000	0.000
756	A	995	HOH	0	0.004	0.002	55.625	0.001	0.001	0.000	0.000	0.000	0.000
757	A	996	HOH	0	0.007	-0.007	22.926	0.006	0.006	0.000	0.000	0.000	0.000
758	A	997	HOH	0	-0.003	-0.001	43.149	-0.001	-0.001	0.000	0.000	0.000	0.000
759	A	998	HOH	0	0.043	0.029	60.194	0.001	0.001	0.000	0.000	0.000	0.000
760	A	999	HOH	0	0.001	0.003	43.531	-0.001	-0.001	0.000	0.000	0.000	0.000
761	A	1000	HOH	0	-0.001	-0.007	23.844	-0.007	-0.007	0.000	0.000	0.000	0.000
762	A	1001	HOH	0	0.036	0.028	64.377	0.000	0.000	0.000	0.000	0.000	0.000
763	A	1002	HOH	0	-0.041	-0.033	35.604	0.001	0.001	0.000	0.000	0.000	0.000

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