FMO DATABASE

FMODB ID: 7J1KK

Calculation Name: 5RM3-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(trifluoromethyl)pyrimidine-5-carboxamide

ligand 3-letter code: S7J

PDB ID: 5RM3

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	761
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13257196.450203
FMO2-HF: Nuclear repulsion	13015272.97775
FMO2-HF: Total energy	-241923.472454
FMO2-MP2: Total energy	-242612.509661

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.
-10.826	-13.732	16.559	-6.568	-7.086	0

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 : -0.007 / q_NPA : 0.000

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	0.048	0.026	3.905	1.910	2.991	-0.011	-0.452	-0.618	0.000
4	A	4	ALA	0	-0.020	-0.009	6.406	-0.561	-0.561	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.733	-0.742	9.241	0.044	0.044	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.002	-0.014	10.802	0.022	0.022	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.014	-0.017	13.192	0.006	0.006	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.094	-0.078	14.880	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.059	-0.037	13.989	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.034	-0.008	13.045	0.035	0.035	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.023	0.018	9.512	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.019	-0.011	7.842	0.035	0.035	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.028	-0.017	2.762	-0.421	-0.027	0.080	-0.174	-0.300	0.000
14	A	14	LEU	0	0.019	0.008	3.507	-1.233	-0.551	0.020	-0.335	-0.368	-0.002
15	A	15	ARG	1	0.934	0.998	3.360	-1.481	-0.591	0.132	-0.311	-0.711	-0.002
16	A	16	CYS	0	-0.011	0.035	6.837	-0.096	-0.096	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.003	-0.015	9.987	0.112	0.112	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.024	-0.019	11.048	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	CYS	0	0.003	-0.020	12.366	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.000	0.012	12.808	0.045	0.045	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.757	0.858	12.399	-0.504	-0.504	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.873	0.964	7.862	-0.124	-0.124	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.021	0.015	7.608	0.235	0.235	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.010	-0.011	2.615	-0.349	-0.099	0.385	0.024	-0.660	-0.001
25	A	25	LEU	0	0.006	-0.015	7.505	0.091	0.091	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.075	-0.011	9.925	-0.178	-0.178	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.018	-0.002	11.526	0.032	0.032	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.859	0.936	12.966	0.163	0.163	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.020	0.007	14.634	0.024	0.024	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.014	-0.035	11.493	0.018	0.018	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.021	0.030	13.626	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.805	-0.919	16.461	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.013	0.016	14.112	0.035	0.035	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.023	0.026	14.093	0.015	0.015	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.074	-0.026	17.309	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.037	-0.022	20.586	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.028	-0.016	19.128	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.008	0.002	20.903	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.035	-0.035	15.840	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.893	0.959	16.275	0.066	0.066	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.008	0.017	11.248	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.039	0.018	8.213	0.035	0.035	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.033	-0.027	5.803	0.057	0.057	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.029	0.015	2.655	-0.515	-0.248	0.337	-0.247	-0.357	-0.001
45	A	45	VAL	0	-0.023	-0.015	2.868	-0.558	0.253	1.244	-0.484	-1.570	-0.005
46	A	46	ASN	0	0.030	0.034	3.673	0.204	0.114	0.022	0.184	-0.115	0.000
47	A	47	PRO	0	-0.002	-0.018	6.961	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.059	-0.052	8.338	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.009	0.003	10.699	0.061	0.061	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.758	-0.726	13.907	-0.232	-0.232	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.015	-0.009	14.816	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.008	0.003	16.973	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.027	-0.002	20.803	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.020	0.000	21.876	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.078	-0.051	20.548	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.843	-0.913	19.867	-0.105	-0.105	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.013	0.013	18.636	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.025	-0.039	15.065	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.813	-0.885	14.835	-0.154	-0.154	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.054	0.012	12.817	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.037	-0.057	15.389	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.096	-0.037	18.920	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.020	0.001	14.414	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.013	-0.017	17.414	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.013	0.024	13.332	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.015	-0.025	16.416	0.036	0.036	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.012	0.003	18.177	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.012	-0.016	13.837	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.002	0.014	13.040	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.011	-0.013	8.456	0.018	0.018	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.033	-0.006	15.110	0.014	0.014	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.100	-0.113	18.470	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	1.024	0.993	20.741	0.111	0.111	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.038	-0.032	24.083	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.863	0.914	22.016	0.150	0.150	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.886	1.006	21.547	0.169	0.169	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.010	0.022	21.393	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.014	-0.003	24.514	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.001	0.008	23.123	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.031	-0.044	20.639	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.013	0.020	18.744	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.019	0.011	18.748	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.031	-0.015	12.489	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.049	0.000	15.456	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.048	0.023	17.758	0.026	0.026	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.004	-0.005	19.307	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.008	0.007	20.662	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.059	-0.039	16.067	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.060	0.024	11.532	0.020	0.020	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.033	0.013	11.315	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.099	0.061	9.108	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.032	-0.015	6.474	0.132	0.132	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.011	-0.023	7.441	0.118	0.118	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.907	0.983	12.518	0.550	0.550	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.041	0.031	14.554	0.042	0.042	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.029	0.001	22.301	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.010	-0.012	18.199	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.060	0.034	20.604	0.002	0.002	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.799	-0.878	22.614	0.054	0.054	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.035	0.004	13.765	0.014	0.014	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.017	0.006	19.059	0.018	0.018	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.018	0.021	20.463	0.006	0.006	0.000	0.000	0.000	0.000
103	A	109	ILE	0	-0.006	0.005	19.302	0.007	0.007	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.032	-0.028	16.936	0.014	0.014	0.000	0.000	0.000	0.000
105	A	111	THR	0	0.002	-0.010	18.415	0.008	0.008	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.023	0.043	21.252	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.757	-0.808	23.097	0.085	0.085	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.012	-0.019	21.043	0.009	0.009	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.005	-0.013	26.792	0.000	0.000	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.034	-0.009	29.262	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.074	0.033	30.348	0.007	0.007	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.017	0.013	31.091	0.006	0.006	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.711	-0.823	26.287	0.077	0.077	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.013	-0.018	26.526	0.015	0.015	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.008	0.009	28.492	0.006	0.006	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.063	0.044	24.693	0.003	0.003	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.036	-0.011	24.196	0.004	0.004	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.029	-0.035	25.086	0.021	0.021	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.007	0.011	27.684	0.001	0.001	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.064	0.007	23.071	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.037	0.008	20.814	0.010	0.010	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.717	-0.836	22.081	0.179	0.179	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.901	0.947	14.764	-0.169	-0.169	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.012	0.003	17.594	0.032	0.032	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.853	0.948	19.393	-0.113	-0.113	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.023	0.028	17.502	0.002	0.002	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.031	0.021	13.893	0.025	0.025	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.048	0.031	16.700	0.013	0.013	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.022	-0.007	20.133	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.775	-0.883	13.567	0.627	0.627	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.031	-0.033	16.960	0.009	0.009	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.052	0.009	18.297	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.950	0.987	20.576	-0.230	-0.230	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.002	-0.004	17.568	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.012	0.020	19.616	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.795	-0.872	22.071	0.151	0.151	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.825	-0.894	22.033	0.177	0.177	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.022	-0.024	19.769	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	145	PHE	0	0.012	0.005	22.991	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.774	0.869	26.379	-0.179	-0.179	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.006	-0.008	23.044	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.049	-0.002	27.277	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.024	-0.019	29.679	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.020	0.001	33.008	0.000	0.000	0.000	0.000	0.000	0.000
145	A	151	ILE	0	0.011	0.005	32.650	0.003	0.003	0.000	0.000	0.000	0.000
146	A	152	ALA	0	0.007	0.003	36.347	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.029	0.010	39.879	0.004	0.004	0.000	0.000	0.000	0.000
148	A	154	VAL	0	0.004	0.011	41.982	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.871	0.927	45.376	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.792	-0.891	48.185	0.039	0.039	0.000	0.000	0.000	0.000
151	A	157	VAL	0	0.005	0.008	48.727	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.039	-0.001	51.133	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.013	-0.033	52.832	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.818	-0.865	51.687	0.050	0.050	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.800	0.867	49.716	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.854	-0.913	50.102	0.046	0.046	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.027	-0.008	45.546	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	HIS	0	-0.016	-0.024	49.386	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.001	-0.003	42.475	0.001	0.001	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.067	-0.034	44.578	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.003	-0.015	38.075	0.003	0.003	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.866	-0.905	35.492	0.062	0.062	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.011	-0.002	39.410	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.018	-0.014	38.363	0.002	0.002	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.897	0.945	32.418	-0.064	-0.064	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.015	0.003	34.283	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.975	0.973	36.788	-0.049	-0.049	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.016	0.023	35.410	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.030	-0.005	36.827	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.005	-0.003	39.358	0.004	0.004	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.057	0.031	38.936	0.000	0.000	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.933	0.967	40.674	-0.066	-0.066	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.047	-0.011	36.524	0.002	0.002	0.000	0.000	0.000	0.000
174	A	180	TYR	0	0.003	0.002	32.906	0.006	0.006	0.000	0.000	0.000	0.000
175	A	181	VAL	0	0.017	0.026	34.531	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	182	PHE	0	-0.011	-0.016	34.177	0.006	0.006	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.022	-0.008	32.425	0.002	0.002	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.064	0.045	34.816	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.061	-0.040	31.043	0.010	0.010	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.076	0.053	36.956	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.036	0.010	34.868	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.010	-0.032	31.476	0.014	0.014	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.032	0.035	35.017	0.003	0.003	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.038	0.006	36.782	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.912	-0.972	33.553	0.128	0.128	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.015	0.009	37.198	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.036	0.000	38.660	0.002	0.002	0.000	0.000	0.000	0.000
188	A	200	PHE	0	-0.008	-0.014	39.771	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.823	-0.924	43.506	0.064	0.064	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.886	0.944	46.276	-0.047	-0.047	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.001	0.006	48.519	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	206	ACE	0	-0.004	-0.011	54.513	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.045	-0.028	50.633	0.000	0.000	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.032	0.028	49.685	0.002	0.002	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.041	-0.006	45.161	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.021	0.005	47.972	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.066	-0.040	44.811	0.005	0.005	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.876	0.920	43.975	-0.073	-0.073	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.052	0.038	42.474	0.004	0.004	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.063	-0.042	38.684	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.033	0.025	40.029	0.002	0.002	0.000	0.000	0.000	0.000
202	A	216	THR	0	-0.016	-0.016	42.694	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.008	-0.008	43.356	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.951	0.976	46.131	-0.048	-0.048	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.009	0.006	44.320	0.000	0.000	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.026	-0.021	43.979	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.001	0.003	45.860	0.002	0.002	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.029	-0.010	43.992	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.804	-0.894	41.037	0.068	0.068	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.054	-0.042	33.503	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.005	-0.009	37.199	0.005	0.005	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.003	-0.012	31.031	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	227	LEU	0	0.003	0.012	31.216	0.002	0.002	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.001	-0.016	28.428	0.004	0.004	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.033	-0.003	24.547	0.009	0.009	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.029	-0.010	22.202	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.011	-0.002	17.518	0.005	0.005	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.023	0.004	17.694	0.006	0.006	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.058	0.029	16.211	0.076	0.076	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.027	0.021	12.186	-0.059	-0.059	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.032	0.020	14.650	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.018	-0.017	14.998	0.068	0.068	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.014	0.027	16.733	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.014	0.031	20.414	0.008	0.008	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.041	-0.039	22.265	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.018	-0.004	25.049	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.025	0.035	25.774	0.000	0.000	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.012	0.003	25.768	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.027	0.000	28.568	0.004	0.004	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.839	-0.900	31.069	0.105	0.105	0.000	0.000	0.000	0.000
231	A	245	HIS	0	-0.003	0.008	34.692	0.003	0.003	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.067	-0.060	34.489	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.029	0.009	40.705	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.942	0.974	39.621	-0.062	-0.062	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.028	0.006	42.842	0.003	0.003	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.016	0.008	37.860	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.011	-0.009	38.808	0.004	0.004	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.038	0.032	39.834	0.004	0.004	0.000	0.000	0.000	0.000
239	A	253	TYR	0	0.015	-0.006	42.381	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	254	PRO	0	-0.011	0.004	46.341	0.001	0.001	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.004	0.009	48.813	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.026	-0.020	52.044	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	257	ASN	0	0.003	-0.005	55.073	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.040	-0.007	51.658	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.038	0.008	54.916	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.757	-0.890	55.917	0.040	0.040	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.823	-0.857	55.686	0.049	0.049	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.072	-0.025	50.433	0.001	0.001	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.056	0.025	52.712	0.002	0.002	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.035	-0.026	53.782	0.001	0.001	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.034	-0.011	48.720	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.056	0.031	48.939	0.003	0.003	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.054	0.030	49.156	0.002	0.002	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.004	-0.015	45.935	0.000	0.000	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.015	0.004	44.708	0.003	0.003	0.000	0.000	0.000	0.000
256	A	270	GLN	0	-0.006	0.014	44.704	0.002	0.002	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.863	0.933	41.859	-0.060	-0.060	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.028	-0.014	39.662	0.002	0.002	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.052	0.028	39.740	0.005	0.005	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.070	-0.032	40.951	0.001	0.001	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.028	-0.008	37.753	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.871	0.990	30.227	-0.119	-0.119	0.000	0.000	0.000	0.000
263	A	277	TYR	0	0.001	-0.001	31.095	0.006	0.006	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.030	0.009	34.642	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.022	-0.017	35.876	0.004	0.004	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.007	-0.004	38.344	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	281	GLN	0	-0.012	-0.020	41.069	0.003	0.003	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.033	0.002	42.837	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.019	0.036	45.151	0.003	0.003	0.000	0.000	0.000	0.000
270	A	284	PRO	0	0.002	0.021	47.108	0.001	0.001	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.054	0.033	48.644	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.076	-0.051	48.196	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.050	0.027	49.597	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.858	0.947	42.625	-0.069	-0.069	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.022	0.012	44.940	0.002	0.002	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.039	-0.021	45.946	0.003	0.003	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.027	0.009	42.622	0.000	0.000	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.020	0.010	42.196	0.001	0.001	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.020	0.005	43.780	0.002	0.002	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.069	0.020	46.107	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.040	-0.006	41.031	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.011	-0.009	44.076	0.000	0.000	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.012	0.010	45.252	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.005	-0.004	47.042	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.022	-0.050	43.815	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.058	0.049	44.779	0.005	0.005	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.011	0.013	44.841	0.001	0.001	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.046	-0.003	40.716	0.004	0.004	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.837	0.924	33.224	-0.130	-0.130	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.033	-0.019	37.897	0.003	0.003	0.000	0.000	0.000	0.000
291	A	305	VAL	0	-0.003	0.009	32.791	0.000	0.000	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.014	-0.029	35.989	0.000	0.000	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.035	-0.037	31.834	0.006	0.006	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.032	0.013	34.459	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.019	0.012	31.280	0.009	0.009	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.003	0.002	32.926	0.006	0.006	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.079	0.019	34.813	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.050	0.049	38.148	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.052	0.037	38.136	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.027	0.021	36.124	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.735	-0.863	39.438	0.092	0.092	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.014	0.003	42.689	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.002	-0.005	39.416	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.050	-0.009	41.848	0.000	0.000	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.881	-0.941	44.544	0.062	0.062	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.803	0.910	46.724	-0.061	-0.061	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.041	0.006	45.046	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.024	-0.001	47.172	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.882	0.959	49.619	-0.053	-0.053	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.131	-0.102	50.169	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.030	0.022	45.234	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.035	-0.017	48.589	0.000	0.000	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.083	0.037	47.833	0.003	0.003	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.848	-0.922	46.976	0.069	0.069	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.842	0.929	44.537	-0.065	-0.065	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.048	-0.008	42.760	0.004	0.004	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.055	-0.049	38.907	0.001	0.001	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.834	0.910	37.166	-0.105	-0.105	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.030	-0.019	32.856	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.010	-0.001	35.614	0.003	0.003	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.014	-0.010	31.351	0.004	0.004	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.050	0.006	31.877	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.875	0.949	29.875	-0.157	-0.157	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.025	0.018	33.522	0.004	0.004	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.936	0.971	31.826	-0.149	-0.149	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.054	-0.028	37.096	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.898	-0.933	40.325	0.076	0.076	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.100	-0.056	39.611	0.005	0.005	0.000	0.000	0.000	0.000
329	A	343	PHE	0	0.037	0.002	42.319	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.784	-0.863	43.488	0.078	0.078	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.790	0.886	46.037	-0.067	-0.067	0.000	0.000	0.000	0.000
332	A	346	PHE	0	0.020	0.012	42.929	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.983	0.998	40.230	-0.097	-0.097	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.057	0.040	39.090	0.004	0.004	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.024	-0.013	35.681	0.002	0.002	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.066	-0.048	36.384	0.006	0.006	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.037	-0.005	31.824	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.004	-0.004	34.030	0.005	0.005	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.800	-0.823	36.964	0.087	0.087	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.062	-0.046	38.774	0.005	0.005	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.003	-0.027	39.913	0.002	0.002	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.004	0.013	34.602	0.001	0.001	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.016	0.001	37.380	0.002	0.002	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.010	-0.012	32.090	0.001	0.001	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.042	0.045	32.459	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.063	0.025	27.405	0.009	0.009	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.025	-0.011	27.016	0.021	0.021	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.065	-0.028	27.641	0.010	0.010	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.024	-0.001	28.011	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.031	0.016	27.412	0.018	0.018	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.937	-0.963	21.667	0.344	0.344	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.031	-0.019	26.261	-0.018	-0.018	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.011	0.008	28.548	0.009	0.009	0.000	0.000	0.000	0.000
354	A	368	ALA	0	0.002	-0.003	30.927	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.758	-0.822	33.946	0.096	0.096	0.000	0.000	0.000	0.000
356	A	370	ILE	0	0.015	-0.012	36.301	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.013	0.019	31.597	0.003	0.003	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.009	-0.003	34.871	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.013	-0.007	29.427	0.006	0.006	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.707	-0.783	34.994	0.082	0.082	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.729	-0.792	36.215	0.100	0.100	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.015	0.007	32.351	0.005	0.005	0.000	0.000	0.000	0.000
363	A	377	SER	0	-0.008	-0.008	34.275	0.005	0.005	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.012	0.008	34.868	0.000	0.000	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.018	-0.002	30.439	0.008	0.008	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.023	-0.018	26.908	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.062	-0.014	24.312	0.002	0.002	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.015	-0.017	18.696	0.003	0.003	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.754	-0.806	23.525	0.197	0.197	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.037	-0.004	26.328	0.005	0.005	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.048	0.035	20.783	0.012	0.012	0.000	0.000	0.000	0.000
372	A	386	VAL	0	0.000	-0.008	22.164	0.013	0.013	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.002	0.004	23.488	0.005	0.005	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.013	0.003	24.384	-0.012	-0.012	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.035	-0.003	20.769	0.000	0.000	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.844	0.922	22.627	-0.272	-0.272	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.024	0.023	25.036	-0.012	-0.012	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.838	0.929	23.529	-0.242	-0.242	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.038	0.001	28.238	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.748	0.883	31.678	-0.092	-0.092	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.771	0.865	34.394	-0.093	-0.093	0.000	0.000	0.000	0.000
382	A	396	TYR	0	-0.018	-0.027	28.370	0.002	0.002	0.000	0.000	0.000	0.000
383	A	397	VAL	0	-0.004	-0.006	34.071	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.012	-0.007	29.555	0.003	0.003	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.015	0.000	36.110	-0.008	-0.008	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.024	0.008	38.344	0.005	0.005	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.700	-0.823	40.081	0.059	0.059	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.053	0.030	38.302	0.002	0.002	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.006	0.014	39.774	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.080	-0.057	41.692	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.002	0.018	39.696	0.000	0.000	0.000	0.000	0.000	0.000
392	A	406	PRO	0	-0.013	0.026	34.525	0.004	0.004	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.030	0.006	31.757	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.023	-0.019	33.666	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.787	0.919	28.957	-0.116	-0.116	0.000	0.000	0.000	0.000
396	A	410	THR	0	0.009	-0.005	29.444	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	411	LEU	0	-0.009	0.003	25.576	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.051	0.010	30.118	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.008	0.010	32.235	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.858	0.947	31.819	-0.062	-0.062	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.064	0.029	34.790	0.003	0.003	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.007	-0.005	37.032	0.002	0.002	0.000	0.000	0.000	0.000
403	A	417	LEU	0	-0.010	0.002	32.013	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.763	-0.871	35.597	0.056	0.056	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.017	-0.012	35.876	0.006	0.006	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.836	-0.887	35.480	0.064	0.064	0.000	0.000	0.000	0.000
407	A	421	TYR	0	-0.035	-0.036	31.582	0.003	0.003	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.036	0.008	31.122	0.008	0.008	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.039	0.021	29.338	0.006	0.006	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.050	0.000	26.857	-0.011	-0.011	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.014	0.021	29.867	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.074	-0.035	33.014	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.874	0.939	31.043	-0.079	-0.079	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.028	0.005	32.162	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.026	-0.018	35.292	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.839	0.910	37.590	-0.062	-0.062	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.048	-0.025	35.722	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.009	0.000	36.374	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.029	0.037	39.738	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.035	-0.019	39.938	0.004	0.004	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.789	-0.853	38.771	0.070	0.070	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.045	-0.014	41.439	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.029	0.015	43.925	0.003	0.003	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.059	-0.017	46.564	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.083	0.029	48.923	0.000	0.000	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.028	-0.002	51.675	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	441	CYS	0	0.020	0.020	52.498	0.002	0.002	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.933	0.966	54.001	-0.045	-0.045	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.811	0.914	49.026	-0.057	-0.057	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.045	-0.006	54.300	0.000	0.000	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.068	0.037	56.850	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.051	0.032	58.989	0.001	0.001	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.735	-0.848	59.570	0.033	0.033	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.016	0.010	54.625	0.000	0.000	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.040	-0.033	54.633	0.001	0.001	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.795	-0.843	55.234	0.034	0.034	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.040	-0.011	54.467	0.000	0.000	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.030	0.012	50.648	0.000	0.000	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.036	-0.025	51.300	0.001	0.001	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.047	0.039	52.259	0.000	0.000	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.073	-0.014	49.672	0.000	0.000	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.027	-0.024	46.189	0.000	0.000	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.057	-0.049	45.806	0.002	0.002	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.780	-0.878	48.998	0.036	0.036	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.051	-0.031	50.877	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.848	0.918	50.138	-0.039	-0.039	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.062	-0.022	50.506	0.001	0.001	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.901	0.944	52.983	-0.037	-0.037	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.009	-0.002	55.854	0.002	0.002	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.014	0.022	58.195	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.795	0.896	58.668	-0.042	-0.042	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.782	-0.884	61.744	0.029	0.029	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.889	0.930	63.445	-0.028	-0.028	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.037	-0.018	62.878	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.008	0.024	65.098	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.006	0.020	64.413	0.000	0.000	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.039	0.014	60.997	0.002	0.002	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.051	0.014	62.363	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.792	0.902	60.672	-0.028	-0.028	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.011	0.011	61.231	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	475	PHE	0	0.015	0.022	58.699	0.001	0.001	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.047	0.026	60.604	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.866	0.928	57.156	-0.028	-0.028	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.012	0.026	58.320	0.002	0.002	0.000	0.000	0.000	0.000
465	A	479	VAL	0	0.002	-0.012	58.678	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.012	0.013	52.298	0.001	0.001	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.041	-0.019	54.360	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.047	0.002	48.925	0.002	0.002	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.808	-0.866	47.849	0.046	0.046	0.000	0.000	0.000	0.000
470	A	484	VAL	0	-0.007	-0.001	43.391	0.003	0.003	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.018	0.007	43.127	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.055	-0.027	45.041	0.001	0.001	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.051	0.032	46.410	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.035	-0.011	49.701	0.002	0.002	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.013	-0.020	53.147	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.933	0.954	56.376	-0.035	-0.035	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.043	0.029	59.326	0.000	0.000	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.003	-0.002	56.281	0.001	0.001	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.003	0.001	55.992	0.000	0.000	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.041	-0.017	60.127	0.000	0.000	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.052	0.016	62.919	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	496	VAL	0	0.007	0.013	59.585	0.000	0.000	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.872	0.920	62.995	-0.028	-0.028	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.811	-0.870	65.216	0.025	0.025	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.052	0.028	64.418	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.018	0.003	62.462	0.000	0.000	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.093	-0.051	66.774	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.879	0.929	70.101	-0.026	-0.026	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.029	0.022	67.562	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.061	0.024	67.559	0.001	0.001	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.015	0.017	67.287	0.001	0.001	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.029	-0.018	60.904	0.002	0.002	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.916	0.964	62.667	-0.029	-0.029	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.885	0.945	61.311	-0.038	-0.038	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.030	-0.007	59.223	0.002	0.002	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.017	-0.003	52.421	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.006	0.010	53.496	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.017	-0.026	49.697	0.002	0.002	0.000	0.000	0.000	0.000
499	A	513	SER	0	-0.002	-0.011	50.258	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.003	-0.005	46.462	0.003	0.003	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.035	0.026	45.565	0.003	0.003	0.000	0.000	0.000	0.000
502	A	516	ASN	0	-0.012	-0.018	43.675	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.031	0.030	47.260	0.000	0.000	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.055	0.027	49.642	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.013	0.001	48.636	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.013	0.009	50.485	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.026	-0.023	52.358	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.025	0.004	54.993	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.029	-0.004	54.201	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.915	0.956	56.308	-0.037	-0.037	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.033	-0.014	58.751	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.032	-0.003	58.632	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.016	0.007	59.491	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.048	0.000	57.845	0.000	0.000	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.010	0.007	54.103	0.001	0.001	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.007	-0.014	50.516	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.029	0.040	46.987	0.004	0.004	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.009	0.011	44.510	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.037	0.013	45.660	0.001	0.001	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.751	-0.799	40.510	0.074	0.074	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.018	0.000	42.308	0.003	0.003	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.043	-0.035	43.753	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	537	GLN	0	-0.003	-0.011	39.684	-0.005	-0.005	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.016	0.004	43.998	0.003	0.003	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.020	0.017	45.315	0.000	0.000	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.796	-0.885	48.563	0.051	0.051	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.052	0.018	49.688	0.001	0.001	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.826	-0.877	55.436	0.042	0.042	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.004	-0.026	58.951	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.013	-0.001	54.029	0.002	0.002	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.021	-0.001	56.614	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.041	0.003	50.263	0.002	0.002	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.009	0.018	54.109	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.090	0.028	50.913	0.000	0.000	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.042	-0.013	51.202	0.002	0.002	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.064	0.028	49.496	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.765	-0.813	51.330	0.032	0.032	0.000	0.000	0.000	0.000
538	A	552	THR	0	-0.002	0.003	46.061	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.095	0.044	43.125	0.000	0.000	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.011	0.008	41.843	0.002	0.002	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.022	-0.041	44.079	0.001	0.001	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.026	0.016	47.257	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.067	0.068	41.991	0.001	0.001	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.054	0.012	44.990	0.001	0.001	0.000	0.000	0.000	0.000
545	A	559	ASN	0	-0.008	0.011	40.890	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.814	0.878	40.385	-0.065	-0.065	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.063	0.016	45.191	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.011	-0.013	45.774	-0.003	-0.003	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.013	0.017	43.932	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.019	0.003	47.383	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.012	-0.005	49.878	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.031	-0.030	49.628	0.000	0.000	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.809	0.893	47.165	-0.058	-0.058	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.034	0.027	51.906	0.000	0.000	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.860	0.919	55.663	-0.046	-0.046	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.041	-0.011	57.848	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.070	0.029	60.672	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.030	-0.029	55.185	0.002	0.002	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.016	0.038	59.370	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.056	-0.008	56.502	0.002	0.002	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.007	0.010	57.940	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.034	-0.010	53.842	0.002	0.002	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.005	-0.040	54.260	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.741	-0.842	53.096	0.033	0.033	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.827	0.920	55.216	-0.026	-0.026	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.710	-0.826	52.669	0.034	0.034	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.036	-0.021	50.128	0.000	0.000	0.000	0.000	0.000	0.000
568	A	582	TYR	0	0.013	-0.003	54.715	0.000	0.000	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.779	-0.862	58.183	0.026	0.026	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.797	0.917	52.176	-0.036	-0.036	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.017	0.016	55.750	0.001	0.001	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.011	0.023	58.506	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.047	-0.063	57.092	0.001	0.001	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.047	0.028	62.896	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.015	-0.010	65.267	0.001	0.001	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.021	-0.012	65.516	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.942	-0.974	67.455	0.022	0.022	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.951	-0.976	67.723	0.025	0.025	0.000	0.000	0.000	0.000
579	A	801	HOH	0	0.021	0.015	17.874	-0.009	-0.009	0.000	0.000	0.000	0.000
580	A	804	HOH	0	-0.023	-0.034	25.963	0.002	0.002	0.000	0.000	0.000	0.000
581	A	805	HOH	0	-0.037	-0.048	28.467	-0.006	-0.006	0.000	0.000	0.000	0.000
582	A	806	HOH	0	-0.019	-0.025	43.232	0.000	0.000	0.000	0.000	0.000	0.000
583	A	807	HOH	0	-0.008	-0.019	33.685	0.001	0.001	0.000	0.000	0.000	0.000
584	A	808	HOH	0	-0.004	-0.015	1.847	-8.630	-15.821	14.350	-4.773	-2.387	0.011
585	A	809	HOH	0	-0.019	-0.057	43.796	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	810	HOH	0	-0.041	-0.043	37.574	0.002	0.002	0.000	0.000	0.000	0.000
587	A	812	HOH	0	0.011	0.000	43.418	0.001	0.001	0.000	0.000	0.000	0.000
588	A	813	HOH	0	0.011	0.014	31.201	-0.003	-0.003	0.000	0.000	0.000	0.000
589	A	814	HOH	0	-0.022	-0.005	55.179	0.000	0.000	0.000	0.000	0.000	0.000
590	A	815	HOH	0	0.029	0.009	67.268	0.000	0.000	0.000	0.000	0.000	0.000
591	A	816	HOH	0	-0.056	-0.070	61.755	0.000	0.000	0.000	0.000	0.000	0.000
592	A	817	HOH	0	-0.008	-0.012	40.285	0.000	0.000	0.000	0.000	0.000	0.000
593	A	818	HOH	0	0.017	0.000	59.486	0.001	0.001	0.000	0.000	0.000	0.000
594	A	819	HOH	0	0.009	0.000	55.215	0.000	0.000	0.000	0.000	0.000	0.000
595	A	820	HOH	0	-0.019	-0.024	41.550	-0.002	-0.002	0.000	0.000	0.000	0.000
596	A	821	HOH	0	-0.047	-0.043	56.555	0.000	0.000	0.000	0.000	0.000	0.000
597	A	822	HOH	0	-0.018	-0.018	52.590	0.000	0.000	0.000	0.000	0.000	0.000
598	A	823	HOH	0	0.002	0.004	22.742	-0.004	-0.004	0.000	0.000	0.000	0.000
599	A	824	HOH	0	0.001	-0.015	42.408	-0.002	-0.002	0.000	0.000	0.000	0.000
600	A	825	HOH	0	-0.028	-0.023	38.852	0.002	0.002	0.000	0.000	0.000	0.000
601	A	827	HOH	0	-0.026	-0.021	67.161	0.000	0.000	0.000	0.000	0.000	0.000
602	A	828	HOH	0	-0.021	-0.036	39.254	-0.002	-0.002	0.000	0.000	0.000	0.000
603	A	829	HOH	0	-0.030	-0.014	22.836	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	830	HOH	0	-0.060	-0.055	52.796	0.000	0.000	0.000	0.000	0.000	0.000
605	A	831	HOH	0	-0.007	-0.016	54.446	0.000	0.000	0.000	0.000	0.000	0.000
606	A	832	HOH	0	0.017	-0.015	28.456	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	833	HOH	0	-0.019	-0.034	43.504	0.000	0.000	0.000	0.000	0.000	0.000
608	A	834	HOH	0	0.002	-0.009	20.578	0.010	0.010	0.000	0.000	0.000	0.000
609	A	835	HOH	0	-0.041	-0.048	41.134	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	836	HOH	0	0.001	-0.003	19.525	0.018	0.018	0.000	0.000	0.000	0.000
611	A	837	HOH	0	-0.045	-0.039	45.353	0.001	0.001	0.000	0.000	0.000	0.000
612	A	838	HOH	0	-0.027	-0.032	57.370	0.000	0.000	0.000	0.000	0.000	0.000
613	A	839	HOH	0	0.012	0.003	61.213	0.000	0.000	0.000	0.000	0.000	0.000
614	A	841	HOH	0	-0.037	-0.033	71.053	0.000	0.000	0.000	0.000	0.000	0.000
615	A	842	HOH	0	-0.022	-0.033	28.146	-0.004	-0.004	0.000	0.000	0.000	0.000
616	A	845	HOH	0	-0.022	-0.022	27.483	-0.006	-0.006	0.000	0.000	0.000	0.000
617	A	846	HOH	0	-0.017	-0.007	36.920	0.000	0.000	0.000	0.000	0.000	0.000
618	A	847	HOH	0	-0.043	-0.046	16.765	0.012	0.012	0.000	0.000	0.000	0.000
619	A	848	HOH	0	-0.029	-0.009	55.330	0.000	0.000	0.000	0.000	0.000	0.000
620	A	849	HOH	0	-0.030	-0.033	35.950	0.002	0.002	0.000	0.000	0.000	0.000
621	A	850	HOH	0	-0.034	-0.035	49.839	0.000	0.000	0.000	0.000	0.000	0.000
622	A	851	HOH	0	0.010	0.008	23.371	-0.004	-0.004	0.000	0.000	0.000	0.000
623	A	852	HOH	0	-0.030	-0.039	51.194	0.001	0.001	0.000	0.000	0.000	0.000
624	A	853	HOH	0	-0.034	-0.035	24.050	0.000	0.000	0.000	0.000	0.000	0.000
625	A	854	HOH	0	-0.006	-0.010	50.099	0.001	0.001	0.000	0.000	0.000	0.000
626	A	855	HOH	0	-0.034	-0.031	29.943	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	856	HOH	0	0.001	-0.004	60.982	0.000	0.000	0.000	0.000	0.000	0.000
628	A	857	HOH	0	-0.006	-0.016	57.358	0.001	0.001	0.000	0.000	0.000	0.000
629	A	858	HOH	0	-0.012	-0.036	42.811	0.001	0.001	0.000	0.000	0.000	0.000
630	A	859	HOH	0	-0.022	-0.021	18.679	0.005	0.005	0.000	0.000	0.000	0.000
631	A	860	HOH	0	-0.016	-0.012	31.967	-0.003	-0.003	0.000	0.000	0.000	0.000
632	A	861	HOH	0	0.010	0.005	29.807	0.002	0.002	0.000	0.000	0.000	0.000
633	A	862	HOH	0	-0.043	-0.045	40.428	0.000	0.000	0.000	0.000	0.000	0.000
634	A	863	HOH	0	-0.012	-0.022	20.427	-0.002	-0.002	0.000	0.000	0.000	0.000
635	A	865	HOH	0	-0.029	-0.027	39.861	0.001	0.001	0.000	0.000	0.000	0.000
636	A	866	HOH	0	-0.050	-0.040	47.481	0.001	0.001	0.000	0.000	0.000	0.000
637	A	867	HOH	0	0.002	-0.007	56.875	0.000	0.000	0.000	0.000	0.000	0.000
638	A	868	HOH	0	-0.022	-0.025	29.567	-0.004	-0.004	0.000	0.000	0.000	0.000
639	A	869	HOH	0	-0.003	-0.009	46.837	0.000	0.000	0.000	0.000	0.000	0.000
640	A	870	HOH	0	-0.003	0.000	32.238	0.000	0.000	0.000	0.000	0.000	0.000
641	A	871	HOH	0	0.032	0.016	24.233	0.005	0.005	0.000	0.000	0.000	0.000
642	A	872	HOH	0	0.003	-0.009	44.712	0.001	0.001	0.000	0.000	0.000	0.000
643	A	874	HOH	0	-0.025	-0.032	27.801	0.005	0.005	0.000	0.000	0.000	0.000
644	A	875	HOH	0	-0.006	-0.006	23.600	0.005	0.005	0.000	0.000	0.000	0.000
645	A	876	HOH	0	-0.018	-0.020	57.192	0.000	0.000	0.000	0.000	0.000	0.000
646	A	878	HOH	0	-0.029	-0.021	51.620	-0.001	-0.001	0.000	0.000	0.000	0.000
647	A	880	HOH	0	-0.010	-0.008	50.812	0.000	0.000	0.000	0.000	0.000	0.000
648	A	881	HOH	0	-0.033	-0.030	63.550	0.000	0.000	0.000	0.000	0.000	0.000
649	A	882	HOH	0	0.030	0.019	41.636	-0.001	-0.001	0.000	0.000	0.000	0.000
650	A	883	HOH	0	-0.016	-0.027	28.630	-0.003	-0.003	0.000	0.000	0.000	0.000
651	A	884	HOH	0	-0.045	-0.049	54.740	-0.001	-0.001	0.000	0.000	0.000	0.000
652	A	885	HOH	0	-0.026	-0.024	65.509	0.000	0.000	0.000	0.000	0.000	0.000
653	A	886	HOH	0	-0.036	-0.037	30.266	0.003	0.003	0.000	0.000	0.000	0.000
654	A	887	HOH	0	-0.026	-0.015	58.158	0.000	0.000	0.000	0.000	0.000	0.000
655	A	888	HOH	0	-0.004	-0.023	29.634	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	889	HOH	0	-0.008	-0.006	52.642	0.000	0.000	0.000	0.000	0.000	0.000
657	A	890	HOH	0	0.012	-0.012	34.973	0.003	0.003	0.000	0.000	0.000	0.000
658	A	891	HOH	0	0.035	0.019	36.646	0.002	0.002	0.000	0.000	0.000	0.000
659	A	892	HOH	0	-0.005	-0.025	27.576	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	893	HOH	0	0.010	-0.010	39.241	0.001	0.001	0.000	0.000	0.000	0.000
661	A	894	HOH	0	-0.031	-0.021	17.871	-0.006	-0.006	0.000	0.000	0.000	0.000
662	A	895	HOH	0	-0.043	-0.027	47.263	-0.001	-0.001	0.000	0.000	0.000	0.000
663	A	896	HOH	0	-0.004	-0.006	46.593	-0.001	-0.001	0.000	0.000	0.000	0.000
664	A	897	HOH	0	0.006	0.007	25.538	0.003	0.003	0.000	0.000	0.000	0.000
665	A	898	HOH	0	0.012	0.001	21.420	0.002	0.002	0.000	0.000	0.000	0.000
666	A	900	HOH	0	0.001	-0.004	32.101	-0.001	-0.001	0.000	0.000	0.000	0.000
667	A	902	HOH	0	-0.008	-0.016	25.062	0.004	0.004	0.000	0.000	0.000	0.000
668	A	904	HOH	0	-0.021	-0.018	49.539	0.001	0.001	0.000	0.000	0.000	0.000
669	A	905	HOH	0	-0.030	-0.031	27.579	0.000	0.000	0.000	0.000	0.000	0.000
670	A	906	HOH	0	0.006	0.000	65.482	0.000	0.000	0.000	0.000	0.000	0.000
671	A	907	HOH	0	-0.026	-0.037	23.975	0.006	0.006	0.000	0.000	0.000	0.000
672	A	908	HOH	0	-0.004	-0.011	68.612	0.000	0.000	0.000	0.000	0.000	0.000
673	A	909	HOH	0	-0.015	-0.028	63.134	0.000	0.000	0.000	0.000	0.000	0.000
674	A	910	HOH	0	-0.021	-0.018	60.058	0.000	0.000	0.000	0.000	0.000	0.000
675	A	911	HOH	0	-0.006	-0.018	41.494	-0.001	-0.001	0.000	0.000	0.000	0.000
676	A	912	HOH	0	-0.013	-0.011	63.301	0.000	0.000	0.000	0.000	0.000	0.000
677	A	913	HOH	0	-0.009	-0.020	27.089	0.001	0.001	0.000	0.000	0.000	0.000
678	A	914	HOH	0	0.009	0.005	64.768	0.000	0.000	0.000	0.000	0.000	0.000
679	A	915	HOH	0	-0.013	-0.013	43.751	-0.002	-0.002	0.000	0.000	0.000	0.000
680	A	916	HOH	0	-0.002	-0.008	44.114	0.000	0.000	0.000	0.000	0.000	0.000
681	A	917	HOH	0	0.006	-0.009	47.697	0.001	0.001	0.000	0.000	0.000	0.000
682	A	918	HOH	0	0.046	0.035	47.428	0.000	0.000	0.000	0.000	0.000	0.000
683	A	919	HOH	0	-0.007	-0.012	43.686	-0.002	-0.002	0.000	0.000	0.000	0.000
684	A	920	HOH	0	-0.036	-0.026	38.204	0.001	0.001	0.000	0.000	0.000	0.000
685	A	921	HOH	0	-0.008	-0.015	39.713	0.002	0.002	0.000	0.000	0.000	0.000
686	A	922	HOH	0	0.030	0.004	52.271	0.001	0.001	0.000	0.000	0.000	0.000
687	A	923	HOH	0	0.014	0.001	43.904	0.001	0.001	0.000	0.000	0.000	0.000
688	A	924	HOH	0	0.008	0.004	41.544	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	925	HOH	0	0.006	-0.004	34.028	0.002	0.002	0.000	0.000	0.000	0.000
690	A	927	HOH	0	0.011	-0.002	56.568	0.000	0.000	0.000	0.000	0.000	0.000
691	A	928	HOH	0	0.017	0.008	26.991	-0.004	-0.004	0.000	0.000	0.000	0.000
692	A	929	HOH	0	-0.020	-0.022	40.012	-0.001	-0.001	0.000	0.000	0.000	0.000
693	A	930	HOH	0	0.020	0.016	53.383	0.000	0.000	0.000	0.000	0.000	0.000
694	A	931	HOH	0	0.013	0.001	63.446	0.000	0.000	0.000	0.000	0.000	0.000
695	A	932	HOH	0	-0.011	-0.014	51.240	0.001	0.001	0.000	0.000	0.000	0.000
696	A	934	HOH	0	-0.014	-0.007	38.666	0.001	0.001	0.000	0.000	0.000	0.000
697	A	935	HOH	0	-0.042	-0.039	64.728	0.000	0.000	0.000	0.000	0.000	0.000
698	A	936	HOH	0	0.009	-0.003	38.351	0.001	0.001	0.000	0.000	0.000	0.000
699	A	938	HOH	0	-0.017	-0.022	55.184	-0.001	-0.001	0.000	0.000	0.000	0.000
700	A	939	HOH	0	-0.023	-0.018	26.520	-0.006	-0.006	0.000	0.000	0.000	0.000
701	A	940	HOH	0	0.004	-0.007	17.529	-0.007	-0.007	0.000	0.000	0.000	0.000
702	A	941	HOH	0	0.005	-0.012	69.637	0.000	0.000	0.000	0.000	0.000	0.000
703	A	942	HOH	0	-0.038	-0.032	48.660	0.000	0.000	0.000	0.000	0.000	0.000
704	A	943	HOH	0	0.013	-0.003	42.863	-0.001	-0.001	0.000	0.000	0.000	0.000
705	A	944	HOH	0	-0.004	-0.003	61.468	0.000	0.000	0.000	0.000	0.000	0.000
706	A	945	HOH	0	-0.043	-0.027	24.754	-0.004	-0.004	0.000	0.000	0.000	0.000
707	A	946	HOH	0	-0.044	-0.036	41.541	0.000	0.000	0.000	0.000	0.000	0.000
708	A	947	HOH	0	0.004	-0.012	19.649	-0.005	-0.005	0.000	0.000	0.000	0.000
709	A	948	HOH	0	-0.015	-0.008	41.767	0.001	0.001	0.000	0.000	0.000	0.000
710	A	949	HOH	0	0.018	0.009	21.002	-0.017	-0.017	0.000	0.000	0.000	0.000
711	A	950	HOH	0	0.015	-0.004	64.058	0.000	0.000	0.000	0.000	0.000	0.000
712	A	951	HOH	0	0.005	-0.008	46.825	0.001	0.001	0.000	0.000	0.000	0.000
713	A	952	HOH	0	-0.016	-0.015	29.326	-0.006	-0.006	0.000	0.000	0.000	0.000
714	A	953	HOH	0	-0.006	-0.009	30.237	-0.002	-0.002	0.000	0.000	0.000	0.000
715	A	954	HOH	0	-0.009	-0.020	44.294	-0.002	-0.002	0.000	0.000	0.000	0.000
716	A	955	HOH	0	0.021	0.011	44.076	0.000	0.000	0.000	0.000	0.000	0.000
717	A	957	HOH	0	0.000	0.002	49.318	0.000	0.000	0.000	0.000	0.000	0.000
718	A	958	HOH	0	-0.021	-0.018	35.408	-0.001	-0.001	0.000	0.000	0.000	0.000
719	A	959	HOH	0	-0.007	-0.014	32.550	-0.001	-0.001	0.000	0.000	0.000	0.000
720	A	960	HOH	0	0.019	0.007	38.367	-0.001	-0.001	0.000	0.000	0.000	0.000
721	A	961	HOH	0	0.022	0.015	39.729	-0.001	-0.001	0.000	0.000	0.000	0.000
722	A	963	HOH	0	-0.031	-0.033	54.189	0.000	0.000	0.000	0.000	0.000	0.000
723	A	964	HOH	0	-0.040	-0.028	36.721	0.000	0.000	0.000	0.000	0.000	0.000
724	A	965	HOH	0	-0.001	-0.009	17.719	-0.016	-0.016	0.000	0.000	0.000	0.000
725	A	966	HOH	0	-0.002	0.000	21.012	-0.014	-0.014	0.000	0.000	0.000	0.000
726	A	967	HOH	0	-0.024	-0.020	44.988	0.001	0.001	0.000	0.000	0.000	0.000
727	A	968	HOH	0	0.017	0.000	42.700	-0.001	-0.001	0.000	0.000	0.000	0.000
728	A	969	HOH	0	-0.020	-0.014	52.802	0.000	0.000	0.000	0.000	0.000	0.000
729	A	970	HOH	0	0.013	0.006	23.317	0.004	0.004	0.000	0.000	0.000	0.000
730	A	971	HOH	0	0.004	-0.003	33.985	0.002	0.002	0.000	0.000	0.000	0.000
731	A	972	HOH	0	-0.004	-0.008	49.178	0.000	0.000	0.000	0.000	0.000	0.000
732	A	973	HOH	0	0.011	0.009	18.672	-0.025	-0.025	0.000	0.000	0.000	0.000
733	A	974	HOH	0	-0.017	-0.022	46.084	-0.001	-0.001	0.000	0.000	0.000	0.000
734	A	975	HOH	0	-0.035	-0.033	40.432	-0.002	-0.002	0.000	0.000	0.000	0.000
735	A	976	HOH	0	0.014	0.006	42.773	-0.001	-0.001	0.000	0.000	0.000	0.000
736	A	978	HOH	0	-0.022	-0.024	38.071	0.001	0.001	0.000	0.000	0.000	0.000
737	A	979	HOH	0	0.013	-0.012	24.443	-0.003	-0.003	0.000	0.000	0.000	0.000
738	A	980	HOH	0	0.043	0.016	23.322	-0.004	-0.004	0.000	0.000	0.000	0.000
739	A	981	HOH	0	-0.008	-0.016	26.230	-0.005	-0.005	0.000	0.000	0.000	0.000
740	A	982	HOH	0	0.010	-0.002	57.454	0.000	0.000	0.000	0.000	0.000	0.000
741	A	983	HOH	0	-0.002	-0.009	18.909	0.009	0.009	0.000	0.000	0.000	0.000
742	A	984	HOH	0	-0.015	-0.021	64.358	0.000	0.000	0.000	0.000	0.000	0.000
743	A	985	HOH	0	-0.025	-0.026	58.728	-0.001	-0.001	0.000	0.000	0.000	0.000
744	A	986	HOH	0	-0.004	-0.016	25.777	0.002	0.002	0.000	0.000	0.000	0.000
745	A	987	HOH	0	-0.022	-0.021	63.354	0.000	0.000	0.000	0.000	0.000	0.000
746	A	988	HOH	0	0.039	0.015	24.016	-0.001	-0.001	0.000	0.000	0.000	0.000
747	A	990	HOH	0	-0.017	-0.019	31.490	0.002	0.002	0.000	0.000	0.000	0.000
748	A	991	HOH	0	-0.001	-0.006	62.473	0.000	0.000	0.000	0.000	0.000	0.000
749	A	992	HOH	0	-0.001	-0.015	42.868	-0.001	-0.001	0.000	0.000	0.000	0.000
750	A	993	HOH	0	-0.003	-0.014	23.698	-0.009	-0.009	0.000	0.000	0.000	0.000
751	A	994	HOH	0	0.040	0.019	30.134	-0.004	-0.004	0.000	0.000	0.000	0.000
752	A	995	HOH	0	-0.005	-0.003	42.814	-0.001	-0.001	0.000	0.000	0.000	0.000
753	A	996	HOH	0	-0.007	-0.014	23.033	-0.005	-0.005	0.000	0.000	0.000	0.000
754	A	997	HOH	0	0.034	0.023	48.153	0.000	0.000	0.000	0.000	0.000	0.000
755	A	998	HOH	0	-0.001	-0.018	19.305	-0.024	-0.024	0.000	0.000	0.000	0.000
756	A	999	HOH	0	-0.017	-0.022	41.451	-0.001	-0.001	0.000	0.000	0.000	0.000
757	A	1000	HOH	0	-0.046	-0.028	31.653	-0.003	-0.003	0.000	0.000	0.000	0.000
758	A	1001	HOH	0	-0.015	-0.019	22.845	0.006	0.006	0.000	0.000	0.000	0.000
759	A	1002	HOH	0	-0.035	-0.026	40.532	0.001	0.001	0.000	0.000	0.000	0.000
760	A	1003	HOH	0	0.042	0.029	59.712	0.001	0.001	0.000	0.000	0.000	0.000
761	A	1005	HOH	0	-0.010	-0.021	42.249	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:1:ALA )