FMO DATABASE

FMODB ID: LLKV9

Calculation Name: 5RMJ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 3-chloro-n-(1-hydroxy-2-methylpropan-2-yl)benzamide

ligand 3-letter code: JOV

PDB ID: 5RMJ

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	773
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13332162.957401
FMO2-HF: Nuclear repulsion	13089327.540413
FMO2-HF: Total energy	-242835.416988
FMO2-MP2: Total energy	-243526.82779

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.
-8.387	-13.284	18.351	-5.836	-7.619	0.002

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 : -0.002 / q_NPA : 0.005

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	0.038	0.020	3.892	2.455	3.466	-0.011	-0.424	-0.576	0.001
4	A	4	ALA	0	-0.017	-0.005	6.494	-0.465	-0.465	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.692	-0.718	9.366	-0.153	-0.153	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.034	-0.027	10.867	0.062	0.062	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.061	-0.045	13.366	0.021	0.021	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.095	-0.101	15.337	0.005	0.005	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.031	-0.028	13.990	0.025	0.025	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.030	-0.011	13.234	0.033	0.033	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.028	0.025	9.787	0.025	0.025	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.049	-0.033	8.157	0.036	0.036	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.025	0.001	4.296	-0.713	-0.605	0.000	-0.055	-0.053	0.000
14	A	14	LEU	0	0.012	0.009	3.443	-1.331	-0.757	0.026	-0.277	-0.323	-0.002
15	A	15	ARG	1	0.899	0.982	3.051	-0.571	0.233	0.110	-0.276	-0.638	-0.001
16	A	16	CYM	-1	-0.787	-0.716	6.995	-0.199	-0.199	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.012	-0.017	10.328	0.102	0.102	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.038	-0.018	10.870	0.038	0.038	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.023	-0.050	12.811	0.014	0.014	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.022	0.004	13.171	0.024	0.024	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.739	0.852	12.462	-0.386	-0.386	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.866	0.954	7.909	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.004	-0.002	7.854	0.117	0.117	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.009	0.001	2.763	-0.329	0.079	0.255	-0.015	-0.647	-0.001
25	A	25	LEU	0	-0.008	0.002	7.885	0.140	0.140	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.074	-0.016	9.858	-0.172	-0.172	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.022	0.003	11.642	0.033	0.033	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.827	0.902	13.097	0.223	0.223	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.022	0.019	14.800	0.034	0.034	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.014	-0.037	11.483	0.021	0.021	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.020	0.031	13.659	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.770	-0.897	16.576	-0.147	-0.147	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.722	0.806	13.838	0.147	0.147	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.031	0.035	14.082	0.023	0.023	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.049	-0.014	17.303	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.027	-0.014	20.536	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.055	-0.036	19.002	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.012	0.017	20.704	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.006	-0.025	15.532	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.863	0.933	16.218	0.142	0.142	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.030	0.002	11.077	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.028	0.010	8.042	0.026	0.026	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.019	-0.020	5.565	0.078	0.078	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.047	0.016	2.520	-0.256	-0.242	0.578	-0.115	-0.478	-0.001
45	A	45	VAL	0	-0.024	-0.015	2.615	-0.158	-0.154	3.208	-0.779	-2.434	-0.006
46	A	46	ASN	0	0.030	0.032	3.412	0.626	0.221	0.060	0.491	-0.146	0.000
47	A	47	PRO	0	0.003	-0.013	6.718	-0.075	-0.075	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.051	-0.030	8.147	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.030	0.022	10.582	0.069	0.069	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.746	-0.725	13.847	-0.271	-0.271	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.022	-0.020	14.543	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.014	0.003	16.832	0.016	0.016	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.030	0.006	20.437	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.035	-0.001	21.583	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.070	-0.051	20.636	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.854	-0.927	19.844	-0.139	-0.139	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.016	-0.018	18.720	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.041	0.006	14.889	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.817	-0.876	14.822	-0.229	-0.229	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.072	0.028	12.811	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.067	-0.082	15.324	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.072	-0.014	18.839	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.037	0.021	14.477	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.031	-0.016	17.654	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.009	0.023	13.759	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.004	-0.015	16.764	0.044	0.044	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.003	0.004	18.511	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.013	-0.015	13.728	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.001	0.009	13.017	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.016	-0.022	8.592	0.017	0.017	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.025	0.010	15.291	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.105	-0.120	18.626	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	LYS	1	1.004	0.969	20.727	0.133	0.133	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.013	-0.015	24.132	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.882	0.921	22.163	0.178	0.178	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.888	0.984	21.694	0.197	0.197	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.024	0.036	21.729	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.030	0.001	24.793	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.007	0.005	23.502	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.017	-0.012	20.945	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.012	0.018	19.019	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.002	0.007	18.947	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.019	-0.007	12.623	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.049	-0.001	15.760	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.046	0.012	17.925	0.030	0.030	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.008	-0.004	19.624	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.012	0.010	20.735	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.035	-0.024	16.245	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.056	0.032	11.770	0.025	0.025	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.025	0.008	11.642	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.082	0.042	9.418	-0.080	-0.080	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.024	-0.017	6.167	0.153	0.153	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.011	-0.021	7.160	0.136	0.136	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.930	0.988	12.606	0.594	0.594	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.034	0.036	14.645	0.037	0.037	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.020	-0.006	22.227	0.004	0.004	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.000	-0.004	18.394	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.061	0.032	20.916	0.001	0.001	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.786	-0.869	23.075	0.005	0.005	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.035	0.001	14.273	0.009	0.009	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.016	0.009	19.235	0.005	0.005	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.030	0.028	20.874	0.006	0.006	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.004	0.008	19.584	0.009	0.009	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.016	0.000	17.399	0.014	0.014	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.004	-0.001	18.873	0.008	0.008	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.037	0.016	21.639	0.003	0.003	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.736	-0.798	23.286	0.044	0.044	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.008	-0.010	21.445	0.011	0.011	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.027	0.012	27.127	0.003	0.003	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.021	0.000	29.615	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.070	0.034	30.718	0.005	0.005	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.027	0.007	31.297	0.005	0.005	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.731	-0.843	26.691	0.037	0.037	0.000	0.000	0.000	0.000
114	A	120	TYR	0	-0.032	-0.051	26.874	0.011	0.011	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.025	0.008	28.785	0.005	0.005	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.071	0.046	25.007	0.002	0.002	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.044	-0.018	24.451	0.002	0.002	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.014	-0.029	25.343	0.022	0.022	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.005	0.009	27.943	0.002	0.002	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.075	-0.001	23.221	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.030	0.009	20.837	0.010	0.010	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.719	-0.848	22.235	0.138	0.138	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.909	0.954	14.754	-0.091	-0.091	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.015	0.012	17.779	0.023	0.023	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.867	0.963	19.507	-0.074	-0.074	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.045	0.039	17.666	0.000	0.000	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.048	0.027	14.051	0.020	0.020	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.011	-0.002	16.957	0.009	0.009	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.028	-0.013	20.434	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.771	-0.868	13.716	0.494	0.494	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.002	-0.020	17.214	0.008	0.008	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.049	0.030	18.533	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.980	1.004	20.893	-0.203	-0.203	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.017	-0.013	17.614	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.032	0.014	19.650	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.825	-0.880	22.097	0.117	0.117	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.795	-0.880	22.015	0.154	0.154	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.026	-0.036	19.711	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	145	PHE	0	-0.003	0.011	22.966	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.778	0.870	26.433	-0.157	-0.157	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.020	-0.010	22.985	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.030	-0.013	27.566	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.066	-0.028	29.688	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.007	0.004	32.804	0.001	0.001	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.006	-0.003	32.549	0.001	0.001	0.000	0.000	0.000	0.000
146	A	152	ALA	0	0.012	0.013	36.199	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.030	0.007	39.476	0.005	0.005	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.005	0.008	41.772	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.889	0.936	45.195	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.780	-0.878	47.985	0.034	0.034	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.001	-0.003	48.675	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.058	-0.011	50.906	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.017	-0.022	52.882	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.821	-0.875	51.675	0.048	0.048	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.809	0.870	49.622	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.862	-0.921	50.081	0.041	0.041	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.014	-0.004	45.384	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	HIS	0	-0.033	-0.036	49.246	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.002	0.001	42.343	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.057	-0.027	44.405	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.010	-0.009	37.974	0.003	0.003	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.853	-0.898	35.495	0.052	0.052	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.012	0.000	39.414	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.015	-0.013	38.214	0.001	0.001	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.879	0.942	32.404	-0.054	-0.054	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.020	-0.003	34.431	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.979	0.976	36.723	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.017	0.022	35.371	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.043	-0.016	36.999	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.011	-0.004	39.574	0.004	0.004	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.038	-0.004	39.626	0.001	0.001	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.869	0.917	40.520	-0.058	-0.058	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.066	-0.018	36.710	0.005	0.005	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.002	-0.001	33.051	0.005	0.005	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.010	0.005	34.383	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	182	PHE	0	-0.020	-0.022	33.842	0.006	0.006	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.020	-0.026	32.444	0.002	0.002	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.039	0.018	34.670	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.054	-0.039	30.980	0.012	0.012	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.060	0.045	36.961	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.029	0.008	35.655	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.035	-0.042	31.977	0.011	0.011	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.038	0.037	35.354	0.003	0.003	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.042	0.001	36.909	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.899	-0.961	33.201	0.122	0.122	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.017	0.001	37.045	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.037	-0.009	38.457	0.002	0.002	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.007	0.001	39.736	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.789	-0.890	43.370	0.056	0.056	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.898	0.966	46.246	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.030	0.034	48.922	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.019	0.000	55.120	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.043	-0.031	50.851	0.000	0.000	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.027	0.020	49.854	0.002	0.002	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.075	-0.032	45.225	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.019	0.004	47.817	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.040	-0.013	44.691	0.004	0.004	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.872	0.919	43.921	-0.069	-0.069	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.063	0.039	42.157	0.004	0.004	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.064	-0.036	38.394	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.029	0.023	39.919	0.002	0.002	0.000	0.000	0.000	0.000
202	A	216	THR	0	-0.012	-0.014	42.609	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.012	-0.003	43.543	0.001	0.001	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.953	0.978	46.097	-0.051	-0.051	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.021	0.000	44.451	0.000	0.000	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.032	-0.026	44.544	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	221	VAL	0	-0.004	0.000	45.792	0.001	0.001	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.027	-0.006	43.933	0.000	0.000	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.796	-0.893	41.062	0.067	0.067	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.055	-0.036	33.696	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.009	-0.013	37.046	0.005	0.005	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.006	-0.007	31.040	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.010	0.014	31.161	0.004	0.004	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.037	0.019	28.487	0.001	0.001	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.021	0.006	24.369	0.009	0.009	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.036	-0.015	22.174	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.021	0.000	17.300	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.009	0.015	17.942	0.005	0.005	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.029	0.017	16.235	0.067	0.067	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.050	0.026	12.216	-0.056	-0.056	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.056	-0.002	14.665	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.012	-0.011	15.515	0.001	0.001	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.002	0.013	16.634	-0.032	-0.032	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.016	0.035	20.320	0.001	0.001	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.039	-0.040	22.296	0.000	0.000	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.003	0.004	25.123	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.015	0.026	25.723	0.000	0.000	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.008	0.000	25.827	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.041	0.003	28.621	0.006	0.006	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.836	-0.892	31.019	0.099	0.099	0.000	0.000	0.000	0.000
231	A	245	HIS	0	-0.009	0.001	34.567	0.002	0.002	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.054	-0.047	34.474	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.039	0.016	40.652	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.943	0.962	43.351	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	249	ILE	0	-0.004	-0.007	42.732	0.003	0.003	0.000	0.000	0.000	0.000
236	A	250	THR	0	0.037	0.042	37.814	0.000	0.000	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.017	-0.008	39.110	0.003	0.003	0.000	0.000	0.000	0.000
238	A	252	LEU	0	-0.002	0.012	39.987	0.005	0.005	0.000	0.000	0.000	0.000
239	A	253	TYR	0	-0.028	-0.025	42.827	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	254	PRO	0	-0.009	0.003	46.585	0.001	0.001	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.006	0.004	48.928	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.034	-0.023	52.178	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	257	ASN	0	0.003	-0.009	55.137	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.049	-0.008	51.618	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.055	0.014	54.906	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.779	-0.902	56.028	0.038	0.038	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.851	-0.868	55.308	0.046	0.046	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.083	-0.035	50.570	0.001	0.001	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.086	0.038	52.773	0.002	0.002	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.008	-0.010	52.782	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.042	-0.006	48.938	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.062	0.041	48.973	0.003	0.003	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.054	0.030	49.139	0.002	0.002	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.034	-0.040	46.068	0.000	0.000	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.017	0.011	44.900	0.002	0.002	0.000	0.000	0.000	0.000
256	A	270	GLN	0	-0.019	0.006	45.093	0.002	0.002	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.876	0.937	41.910	-0.051	-0.051	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.023	-0.009	39.807	0.002	0.002	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.044	0.025	39.756	0.005	0.005	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.073	-0.037	40.966	0.001	0.001	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.008	-0.010	37.671	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.900	0.979	30.314	-0.111	-0.111	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.002	-0.006	31.211	0.006	0.006	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.031	0.010	34.655	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.032	-0.023	35.951	0.004	0.004	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.005	-0.001	38.494	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.009	-0.010	41.097	0.002	0.002	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.025	-0.007	43.030	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.013	0.031	45.301	0.003	0.003	0.000	0.000	0.000	0.000
270	A	284	PRO	0	0.002	0.020	47.214	0.002	0.002	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.049	0.030	48.727	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.053	-0.033	48.339	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.015	0.013	49.636	0.000	0.000	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.843	0.942	42.678	-0.061	-0.061	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.040	0.009	44.976	0.001	0.001	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.019	-0.016	45.986	0.003	0.003	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.016	0.008	42.713	0.000	0.000	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.032	0.008	42.171	0.001	0.001	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.009	0.003	43.746	0.002	0.002	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.052	0.018	46.059	0.000	0.000	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.053	-0.013	41.065	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	296	ALA	0	0.000	-0.005	44.243	0.000	0.000	0.000	0.000	0.000	0.000
283	A	297	LEU	0	0.005	0.017	45.462	0.000	0.000	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.003	0.003	47.147	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.010	-0.042	43.937	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.068	0.057	45.046	0.004	0.004	0.000	0.000	0.000	0.000
287	A	301	SER	0	-0.001	0.020	45.222	0.002	0.002	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.033	-0.008	40.985	0.004	0.004	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.824	0.916	33.675	-0.134	-0.134	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.036	-0.022	38.136	0.003	0.003	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.008	0.009	32.971	0.001	0.001	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.034	-0.037	36.187	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.020	-0.028	31.903	0.006	0.006	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.022	0.007	34.553	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.043	0.001	31.738	0.008	0.008	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.010	-0.003	32.981	0.006	0.006	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.092	0.030	34.750	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.039	0.034	38.111	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.032	0.028	38.214	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.033	0.024	36.173	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.748	-0.876	39.483	0.089	0.089	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.024	0.008	42.759	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.009	-0.011	39.485	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.035	-0.003	41.763	0.000	0.000	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.868	-0.932	44.472	0.062	0.062	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.783	0.906	46.623	-0.058	-0.058	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.028	0.005	45.143	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.039	-0.013	47.256	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.884	0.962	49.622	-0.051	-0.051	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.089	-0.076	50.250	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.035	0.027	45.394	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.029	-0.016	48.950	0.000	0.000	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.063	0.030	48.122	0.003	0.003	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.833	-0.907	47.543	0.072	0.072	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.838	0.925	44.858	-0.067	-0.067	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.026	-0.002	43.026	0.003	0.003	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.062	-0.050	39.336	0.001	0.001	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.836	0.908	37.169	-0.101	-0.101	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.044	-0.025	33.200	0.000	0.000	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.018	0.005	35.444	0.003	0.003	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.011	-0.012	31.396	0.005	0.005	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.043	0.003	31.876	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.910	0.966	29.903	-0.160	-0.160	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.034	0.020	33.680	0.003	0.003	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.910	0.954	31.919	-0.140	-0.140	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.043	-0.027	36.965	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.921	-0.945	40.217	0.074	0.074	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.082	-0.047	39.757	0.004	0.004	0.000	0.000	0.000	0.000
329	A	343	PHE	0	0.037	0.006	42.446	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.812	-0.878	43.653	0.077	0.077	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.799	0.891	46.220	-0.067	-0.067	0.000	0.000	0.000	0.000
332	A	346	PHE	0	0.023	0.015	43.150	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.937	0.963	42.470	-0.092	-0.092	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.056	0.038	39.346	0.003	0.003	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.008	-0.001	36.124	0.002	0.002	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.023	-0.024	36.670	0.008	0.008	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.030	-0.016	32.355	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.024	-0.008	34.039	0.003	0.003	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.762	-0.805	37.358	0.090	0.090	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.059	-0.050	39.204	0.005	0.005	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.009	-0.031	40.125	0.002	0.002	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.011	0.021	34.949	0.001	0.001	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.006	-0.003	37.514	0.001	0.001	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.013	-0.011	32.074	0.002	0.002	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.054	0.052	32.570	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.038	0.016	27.405	0.008	0.008	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.031	-0.006	26.767	0.026	0.026	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.049	-0.026	27.785	0.009	0.009	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.012	0.010	28.015	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.017	0.008	27.454	0.020	0.020	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.912	-0.949	22.322	0.348	0.348	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.030	-0.008	26.603	-0.015	-0.015	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.021	0.011	28.935	0.005	0.005	0.000	0.000	0.000	0.000
354	A	368	ALA	0	0.005	0.007	31.381	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.750	-0.828	34.186	0.101	0.101	0.000	0.000	0.000	0.000
356	A	370	ILE	0	0.017	-0.010	36.570	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.014	0.019	31.710	0.004	0.004	0.000	0.000	0.000	0.000
358	A	372	VAL	0	0.004	0.002	34.980	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.006	-0.010	29.474	0.006	0.006	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.711	-0.788	34.982	0.073	0.073	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.711	-0.775	36.390	0.088	0.088	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.001	-0.005	32.468	0.003	0.003	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.013	0.004	34.424	0.003	0.003	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.041	-0.006	34.931	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.016	0.004	30.678	0.008	0.008	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.007	-0.022	26.916	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.054	-0.016	24.437	0.004	0.004	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.021	-0.019	18.755	0.005	0.005	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.759	-0.805	23.551	0.174	0.174	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.043	-0.003	26.477	0.005	0.005	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.049	0.029	20.726	0.012	0.012	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.028	-0.020	22.210	0.015	0.015	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.031	0.012	23.531	0.009	0.009	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.029	-0.002	24.306	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.009	-0.003	20.584	0.001	0.001	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.854	0.936	22.440	-0.253	-0.253	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.018	0.015	25.082	-0.010	-0.010	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.893	0.976	23.381	-0.253	-0.253	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.022	-0.006	28.378	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.740	0.881	31.733	-0.097	-0.097	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.776	0.876	34.525	-0.089	-0.089	0.000	0.000	0.000	0.000
382	A	396	TYR	0	-0.011	-0.017	28.448	0.001	0.001	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.008	-0.002	34.132	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.023	-0.014	29.633	0.003	0.003	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.022	0.004	36.186	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.028	0.008	38.554	0.005	0.005	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.692	-0.818	40.177	0.049	0.049	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.046	0.027	38.507	0.002	0.002	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.026	0.030	39.997	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.076	-0.051	41.850	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	405	LEU	0	-0.001	0.011	39.927	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.007	0.031	34.700	0.004	0.004	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.038	0.007	31.874	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.033	-0.021	33.816	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.833	0.945	29.147	-0.087	-0.087	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.008	-0.006	30.252	-0.007	-0.007	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.029	0.024	25.985	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.064	0.009	30.464	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	413	THR	0	-0.002	-0.009	32.499	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.849	0.941	32.070	-0.032	-0.032	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.066	0.033	35.212	0.001	0.001	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.013	0.005	37.268	0.003	0.003	0.000	0.000	0.000	0.000
403	A	417	LEU	0	-0.001	0.005	32.131	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.769	-0.855	35.907	0.040	0.040	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.033	-0.008	36.165	0.004	0.004	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.844	-0.872	35.558	0.043	0.043	0.000	0.000	0.000	0.000
407	A	421	TYR	0	0.004	-0.014	32.030	0.001	0.001	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.037	0.013	31.414	0.005	0.005	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.031	0.021	29.478	0.006	0.006	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.039	0.004	27.147	-0.011	-0.011	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.017	0.022	30.203	-0.007	-0.007	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.068	-0.028	33.208	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.882	0.938	31.317	-0.053	-0.053	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.017	0.003	32.332	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.034	-0.017	35.468	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.840	0.910	37.800	-0.047	-0.047	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.052	-0.021	36.095	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.024	-0.008	36.584	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.036	0.041	39.937	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.032	-0.019	40.092	0.003	0.003	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.796	-0.852	38.913	0.060	0.060	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.042	-0.008	41.655	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.026	0.015	44.154	0.003	0.003	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.047	-0.013	46.651	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.089	0.033	49.011	0.000	0.000	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.030	-0.008	51.793	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	441	CYS	0	-0.021	0.001	52.601	0.002	0.002	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.936	0.969	54.167	-0.040	-0.040	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.797	0.900	49.048	-0.050	-0.050	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.045	-0.009	54.464	0.000	0.000	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.074	0.043	56.985	0.000	0.000	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.052	0.025	59.176	0.001	0.001	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.712	-0.838	59.660	0.028	0.028	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.041	0.018	54.722	0.000	0.000	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.049	-0.031	54.836	0.001	0.001	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.806	-0.897	55.364	0.028	0.028	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.065	-0.023	54.625	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.026	0.018	50.748	0.000	0.000	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.045	-0.032	51.500	0.000	0.000	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.052	0.035	52.497	0.000	0.000	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.078	-0.015	49.892	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.009	-0.015	46.498	0.000	0.000	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.056	-0.046	45.944	0.002	0.002	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.771	-0.871	49.174	0.027	0.027	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.032	-0.022	51.137	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.819	0.904	50.278	-0.029	-0.029	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.054	-0.009	50.715	0.001	0.001	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.895	0.948	53.202	-0.030	-0.030	0.000	0.000	0.000	0.000
449	A	463	ALA	0	0.038	0.024	55.951	0.002	0.002	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.056	0.043	58.239	0.000	0.000	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.808	0.910	58.775	-0.037	-0.037	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.791	-0.886	61.924	0.025	0.025	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.820	0.902	63.201	-0.023	-0.023	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.046	-0.021	63.011	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.029	0.032	65.247	0.000	0.000	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.015	0.021	64.599	0.000	0.000	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.033	0.014	61.148	0.002	0.002	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.048	0.024	62.459	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.784	0.904	60.878	-0.021	-0.021	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.020	0.013	61.346	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	475	PHE	0	-0.023	0.004	59.070	0.001	0.001	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.063	0.020	60.804	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.855	0.931	57.532	-0.019	-0.019	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.011	0.030	58.569	0.001	0.001	0.000	0.000	0.000	0.000
465	A	479	VAL	0	0.011	-0.007	58.859	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.004	0.023	52.415	0.001	0.001	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.040	-0.022	54.593	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.030	-0.002	48.827	0.000	0.000	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.881	-0.925	48.223	0.039	0.039	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.016	0.007	43.651	0.003	0.003	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.009	0.005	43.303	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.041	-0.035	45.221	0.000	0.000	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.019	0.014	46.539	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	488	ILE	0	0.014	0.007	49.887	0.002	0.002	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.011	-0.017	53.361	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.943	0.975	56.618	-0.028	-0.028	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.046	0.030	59.630	0.000	0.000	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.012	0.000	56.579	0.001	0.001	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.019	-0.009	56.171	0.000	0.000	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.036	-0.015	60.296	0.000	0.000	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.038	0.013	63.104	0.000	0.000	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.006	0.001	59.670	0.000	0.000	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.904	0.942	63.082	-0.024	-0.024	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.820	-0.887	65.377	0.021	0.021	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.040	0.021	64.338	0.000	0.000	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.005	-0.004	62.674	0.000	0.000	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.102	-0.051	66.962	0.000	0.000	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.871	0.931	70.368	-0.021	-0.021	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.014	0.012	67.754	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.048	0.017	67.723	0.001	0.001	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.010	0.012	67.384	0.001	0.001	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.015	-0.007	60.952	0.002	0.002	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.926	0.972	62.727	-0.026	-0.026	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.887	0.947	61.247	-0.035	-0.035	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.044	-0.017	59.292	0.002	0.002	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.015	-0.003	52.585	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.002	0.008	53.614	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.006	-0.027	49.774	0.002	0.002	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.002	-0.007	50.356	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.016	-0.009	46.667	0.003	0.003	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.019	0.012	45.771	0.002	0.002	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.052	0.025	43.993	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.037	0.043	47.448	0.000	0.000	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.052	0.024	49.794	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.011	0.003	49.098	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.025	0.013	50.531	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.032	-0.022	52.453	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.013	-0.003	55.164	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.034	-0.006	54.299	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.934	0.968	56.399	-0.032	-0.032	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.068	-0.037	58.827	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.027	0.002	58.737	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	527	GLY	0	0.014	0.019	59.879	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.060	-0.007	58.010	0.001	0.001	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.023	0.011	54.225	0.001	0.001	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.017	-0.009	50.658	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.048	0.061	46.957	0.005	0.005	0.000	0.000	0.000	0.000
518	A	532	THR	0	0.005	0.021	44.629	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.063	0.024	45.766	0.002	0.002	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.739	-0.789	40.781	0.061	0.061	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.002	0.009	42.247	0.003	0.003	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.036	-0.022	43.799	0.000	0.000	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.004	-0.002	39.741	-0.005	-0.005	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.018	0.019	44.342	0.002	0.002	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.038	-0.005	45.206	0.000	0.000	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.811	-0.886	48.532	0.046	0.046	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.046	0.006	49.740	0.001	0.001	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.824	-0.879	55.472	0.038	0.038	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.011	-0.026	58.961	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.013	0.003	54.123	0.002	0.002	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.023	0.005	56.744	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.043	0.007	50.368	0.002	0.002	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.016	0.026	54.229	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.077	0.027	51.140	0.000	0.000	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.055	-0.019	51.450	0.002	0.002	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.048	0.020	49.660	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.806	-0.832	51.758	0.022	0.022	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.025	0.014	46.341	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.080	0.028	43.534	0.000	0.000	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.009	0.014	42.126	0.001	0.001	0.000	0.000	0.000	0.000
541	A	555	SER	0	0.000	-0.012	44.387	0.002	0.002	0.000	0.000	0.000	0.000
542	A	556	CYS	0	0.015	0.030	47.769	0.000	0.000	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.080	0.078	42.019	0.001	0.001	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.063	0.022	45.251	0.001	0.001	0.000	0.000	0.000	0.000
545	A	559	ASN	0	0.011	0.021	41.008	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.798	0.876	40.531	-0.051	-0.051	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.042	0.005	45.401	0.000	0.000	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.010	-0.029	45.846	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.031	0.010	44.000	0.000	0.000	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.023	-0.004	47.436	0.000	0.000	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.017	-0.001	49.996	0.000	0.000	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.032	-0.035	49.742	0.000	0.000	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.828	0.907	47.060	-0.050	-0.050	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.025	0.026	52.006	0.001	0.001	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.864	0.921	55.735	-0.042	-0.042	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.034	-0.008	57.921	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.078	0.028	60.743	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.028	-0.027	55.370	0.002	0.002	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.014	0.031	59.511	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.059	-0.018	56.735	0.002	0.002	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.000	0.001	58.178	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.037	-0.016	54.021	0.002	0.002	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.016	-0.012	54.408	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.778	-0.878	53.317	0.023	0.023	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.835	0.912	55.433	-0.018	-0.018	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.722	-0.826	52.825	0.024	0.024	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.022	-0.024	50.470	0.000	0.000	0.000	0.000	0.000	0.000
568	A	582	TYR	0	0.019	0.006	55.091	0.001	0.001	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.785	-0.856	58.523	0.019	0.019	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.805	0.901	52.331	-0.025	-0.025	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.009	0.019	55.992	0.001	0.001	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.035	0.002	58.655	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.035	-0.041	57.256	0.001	0.001	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.060	0.031	63.000	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.027	-0.019	65.479	0.001	0.001	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.015	-0.010	65.700	0.000	0.000	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.948	-0.973	67.520	0.017	0.017	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.950	-0.975	68.019	0.020	0.020	0.000	0.000	0.000	0.000
579	A	801	HOH	0	0.010	0.013	31.368	-0.003	-0.003	0.000	0.000	0.000	0.000
580	A	803	HOH	0	-0.019	-0.024	41.587	-0.002	-0.002	0.000	0.000	0.000	0.000
581	A	805	HOH	0	-0.042	-0.059	25.847	0.004	0.004	0.000	0.000	0.000	0.000
582	A	806	HOH	0	-0.023	-0.024	18.773	0.007	0.007	0.000	0.000	0.000	0.000
583	A	807	HOH	0	-0.019	-0.023	17.334	0.008	0.008	0.000	0.000	0.000	0.000
584	A	808	HOH	0	0.002	-0.006	43.684	0.001	0.001	0.000	0.000	0.000	0.000
585	A	809	HOH	0	-0.022	-0.020	63.533	0.000	0.000	0.000	0.000	0.000	0.000
586	A	810	HOH	0	-0.021	-0.043	44.007	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	811	HOH	0	-0.023	-0.035	43.447	0.000	0.000	0.000	0.000	0.000	0.000
588	A	812	HOH	0	-0.022	-0.015	44.917	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	813	HOH	0	0.008	0.012	60.686	0.000	0.000	0.000	0.000	0.000	0.000
590	A	814	HOH	0	0.001	0.009	17.721	0.003	0.003	0.000	0.000	0.000	0.000
591	A	815	HOH	0	-0.001	-0.005	53.996	0.001	0.001	0.000	0.000	0.000	0.000
592	A	817	HOH	0	-0.027	-0.041	28.240	-0.003	-0.003	0.000	0.000	0.000	0.000
593	A	818	HOH	0	-0.044	-0.053	51.306	0.001	0.001	0.000	0.000	0.000	0.000
594	A	819	HOH	0	0.021	-0.003	43.067	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	821	HOH	0	-0.044	-0.035	47.167	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	822	HOH	0	-0.008	-0.008	33.889	0.001	0.001	0.000	0.000	0.000	0.000
597	A	823	HOH	0	-0.037	-0.032	48.584	0.000	0.000	0.000	0.000	0.000	0.000
598	A	824	HOH	0	-0.010	-0.002	54.992	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	825	HOH	0	-0.043	-0.028	25.812	0.002	0.002	0.000	0.000	0.000	0.000
600	A	826	HOH	0	-0.030	-0.039	57.575	0.000	0.000	0.000	0.000	0.000	0.000
601	A	827	HOH	0	0.004	0.000	39.781	-0.001	-0.001	0.000	0.000	0.000	0.000
602	A	828	HOH	0	-0.038	-0.033	30.336	0.000	0.000	0.000	0.000	0.000	0.000
603	A	829	HOH	0	-0.035	-0.033	48.210	0.001	0.001	0.000	0.000	0.000	0.000
604	A	830	HOH	0	-0.006	-0.014	56.052	0.000	0.000	0.000	0.000	0.000	0.000
605	A	831	HOH	0	0.012	0.003	55.547	0.000	0.000	0.000	0.000	0.000	0.000
606	A	832	HOH	0	-0.010	-0.017	51.495	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	833	HOH	0	-0.031	-0.036	35.938	0.002	0.002	0.000	0.000	0.000	0.000
608	A	834	HOH	0	-0.038	-0.029	63.269	0.000	0.000	0.000	0.000	0.000	0.000
609	A	836	HOH	0	0.007	0.001	14.582	0.015	0.015	0.000	0.000	0.000	0.000
610	A	837	HOH	0	-0.015	-0.026	28.878	0.001	0.001	0.000	0.000	0.000	0.000
611	A	838	HOH	0	-0.034	-0.031	63.624	0.000	0.000	0.000	0.000	0.000	0.000
612	A	839	HOH	0	0.002	-0.025	43.097	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	840	HOH	0	0.007	-0.014	28.409	-0.002	-0.002	0.000	0.000	0.000	0.000
614	A	841	HOH	0	0.016	0.003	19.841	0.020	0.020	0.000	0.000	0.000	0.000
615	A	842	HOH	0	-0.009	-0.025	20.887	0.007	0.007	0.000	0.000	0.000	0.000
616	A	843	HOH	0	-0.023	-0.019	23.480	0.006	0.006	0.000	0.000	0.000	0.000
617	A	844	HOH	0	-0.016	-0.015	43.366	0.001	0.001	0.000	0.000	0.000	0.000
618	A	845	HOH	0	-0.016	-0.027	29.689	0.001	0.001	0.000	0.000	0.000	0.000
619	A	846	HOH	0	-0.018	-0.015	27.592	-0.005	-0.005	0.000	0.000	0.000	0.000
620	A	847	HOH	0	-0.024	-0.018	54.678	0.000	0.000	0.000	0.000	0.000	0.000
621	A	848	HOH	0	-0.004	-0.011	44.887	0.001	0.001	0.000	0.000	0.000	0.000
622	A	849	HOH	0	-0.025	-0.029	28.637	-0.004	-0.004	0.000	0.000	0.000	0.000
623	A	850	HOH	0	-0.039	-0.038	37.805	0.001	0.001	0.000	0.000	0.000	0.000
624	A	852	HOH	0	-0.002	-0.007	26.986	-0.005	-0.005	0.000	0.000	0.000	0.000
625	A	853	HOH	0	-0.032	-0.030	39.046	0.001	0.001	0.000	0.000	0.000	0.000
626	A	854	HOH	0	-0.026	-0.011	23.041	0.000	0.000	0.000	0.000	0.000	0.000
627	A	855	HOH	0	-0.029	-0.028	61.333	0.000	0.000	0.000	0.000	0.000	0.000
628	A	856	HOH	0	0.033	0.020	41.692	-0.001	-0.001	0.000	0.000	0.000	0.000
629	A	857	HOH	0	-0.006	-0.021	15.429	0.009	0.009	0.000	0.000	0.000	0.000
630	A	858	HOH	0	-0.023	-0.034	43.738	0.000	0.000	0.000	0.000	0.000	0.000
631	A	859	HOH	0	-0.013	-0.028	20.176	0.001	0.001	0.000	0.000	0.000	0.000
632	A	860	HOH	0	-0.024	-0.033	39.311	0.001	0.001	0.000	0.000	0.000	0.000
633	A	861	HOH	0	-0.004	-0.019	42.493	-0.002	-0.002	0.000	0.000	0.000	0.000
634	A	862	HOH	0	0.008	0.004	63.739	0.000	0.000	0.000	0.000	0.000	0.000
635	A	863	HOH	0	0.016	0.006	61.390	0.000	0.000	0.000	0.000	0.000	0.000
636	A	864	HOH	0	-0.008	-0.022	41.706	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	865	HOH	0	-0.002	-0.008	50.230	0.001	0.001	0.000	0.000	0.000	0.000
638	A	866	HOH	0	0.002	-0.032	27.480	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	867	HOH	0	0.001	-0.010	25.046	0.004	0.004	0.000	0.000	0.000	0.000
640	A	868	HOH	0	-0.003	-0.007	29.860	0.001	0.001	0.000	0.000	0.000	0.000
641	A	869	HOH	0	-0.016	-0.028	63.469	0.000	0.000	0.000	0.000	0.000	0.000
642	A	870	HOH	0	0.000	-0.002	32.057	-0.001	-0.001	0.000	0.000	0.000	0.000
643	A	871	HOH	0	-0.021	-0.012	36.902	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	873	HOH	0	-0.011	-0.020	1.846	-8.610	-16.025	14.125	-4.386	-2.324	0.012
645	A	874	HOH	0	-0.039	-0.043	41.137	-0.001	-0.001	0.000	0.000	0.000	0.000
646	A	875	HOH	0	-0.011	-0.015	40.117	0.001	0.001	0.000	0.000	0.000	0.000
647	A	876	HOH	0	-0.031	-0.031	71.330	0.000	0.000	0.000	0.000	0.000	0.000
648	A	877	HOH	0	-0.018	-0.013	32.256	-0.003	-0.003	0.000	0.000	0.000	0.000
649	A	878	HOH	0	0.019	0.011	27.093	-0.006	-0.006	0.000	0.000	0.000	0.000
650	A	879	HOH	0	0.009	-0.012	39.394	0.001	0.001	0.000	0.000	0.000	0.000
651	A	880	HOH	0	-0.014	-0.010	52.799	-0.001	-0.001	0.000	0.000	0.000	0.000
652	A	881	HOH	0	0.001	-0.011	17.391	-0.010	-0.010	0.000	0.000	0.000	0.000
653	A	882	HOH	0	0.009	0.006	61.515	0.000	0.000	0.000	0.000	0.000	0.000
654	A	883	HOH	0	-0.017	-0.020	41.196	0.001	0.001	0.000	0.000	0.000	0.000
655	A	884	HOH	0	0.030	0.007	67.288	0.000	0.000	0.000	0.000	0.000	0.000
656	A	885	HOH	0	0.003	0.002	24.038	0.007	0.007	0.000	0.000	0.000	0.000
657	A	886	HOH	0	0.033	0.012	49.393	0.000	0.000	0.000	0.000	0.000	0.000
658	A	887	HOH	0	-0.038	-0.030	57.126	0.000	0.000	0.000	0.000	0.000	0.000
659	A	888	HOH	0	-0.019	-0.007	31.526	0.000	0.000	0.000	0.000	0.000	0.000
660	A	889	HOH	0	-0.016	-0.014	57.655	0.000	0.000	0.000	0.000	0.000	0.000
661	A	890	HOH	0	-0.053	-0.044	49.862	0.000	0.000	0.000	0.000	0.000	0.000
662	A	891	HOH	0	-0.034	-0.029	21.350	-0.004	-0.004	0.000	0.000	0.000	0.000
663	A	892	HOH	0	-0.056	-0.053	41.155	0.000	0.000	0.000	0.000	0.000	0.000
664	A	893	HOH	0	0.014	-0.006	35.058	0.002	0.002	0.000	0.000	0.000	0.000
665	A	894	HOH	0	-0.007	-0.005	27.740	-0.003	-0.003	0.000	0.000	0.000	0.000
666	A	895	HOH	0	-0.001	-0.005	47.234	-0.001	-0.001	0.000	0.000	0.000	0.000
667	A	896	HOH	0	-0.008	-0.003	25.541	0.002	0.002	0.000	0.000	0.000	0.000
668	A	897	HOH	0	-0.014	-0.019	55.599	0.000	0.000	0.000	0.000	0.000	0.000
669	A	898	HOH	0	-0.028	-0.022	67.375	0.000	0.000	0.000	0.000	0.000	0.000
670	A	899	HOH	0	0.003	0.001	45.341	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	900	HOH	0	-0.055	-0.044	22.813	-0.001	-0.001	0.000	0.000	0.000	0.000
672	A	901	HOH	0	-0.024	-0.012	58.283	0.000	0.000	0.000	0.000	0.000	0.000
673	A	902	HOH	0	0.015	0.004	38.352	0.001	0.001	0.000	0.000	0.000	0.000
674	A	903	HOH	0	-0.050	-0.051	54.394	-0.001	-0.001	0.000	0.000	0.000	0.000
675	A	904	HOH	0	-0.014	-0.023	28.064	0.005	0.005	0.000	0.000	0.000	0.000
676	A	905	HOH	0	-0.022	-0.018	68.662	0.000	0.000	0.000	0.000	0.000	0.000
677	A	906	HOH	0	-0.004	-0.017	57.689	0.000	0.000	0.000	0.000	0.000	0.000
678	A	907	HOH	0	-0.019	-0.026	30.226	0.003	0.003	0.000	0.000	0.000	0.000
679	A	908	HOH	0	0.006	0.000	65.714	0.000	0.000	0.000	0.000	0.000	0.000
680	A	909	HOH	0	-0.004	-0.009	63.131	0.000	0.000	0.000	0.000	0.000	0.000
681	A	910	HOH	0	-0.023	-0.027	29.912	0.000	0.000	0.000	0.000	0.000	0.000
682	A	911	HOH	0	-0.025	-0.022	49.794	0.000	0.000	0.000	0.000	0.000	0.000
683	A	913	HOH	0	-0.068	-0.051	28.452	-0.003	-0.003	0.000	0.000	0.000	0.000
684	A	914	HOH	0	0.014	0.013	20.812	-0.012	-0.012	0.000	0.000	0.000	0.000
685	A	915	HOH	0	-0.025	-0.025	56.204	0.000	0.000	0.000	0.000	0.000	0.000
686	A	916	HOH	0	-0.019	-0.020	39.807	0.000	0.000	0.000	0.000	0.000	0.000
687	A	918	HOH	0	-0.030	-0.043	24.162	0.004	0.004	0.000	0.000	0.000	0.000
688	A	919	HOH	0	0.040	0.024	19.697	-0.009	-0.009	0.000	0.000	0.000	0.000
689	A	920	HOH	0	-0.035	-0.022	47.392	-0.001	-0.001	0.000	0.000	0.000	0.000
690	A	921	HOH	0	0.009	-0.004	48.416	0.001	0.001	0.000	0.000	0.000	0.000
691	A	922	HOH	0	-0.046	-0.041	64.862	0.000	0.000	0.000	0.000	0.000	0.000
692	A	923	HOH	0	-0.041	-0.035	30.636	-0.001	-0.001	0.000	0.000	0.000	0.000
693	A	924	HOH	0	0.007	-0.001	21.054	0.006	0.006	0.000	0.000	0.000	0.000
694	A	925	HOH	0	-0.057	-0.046	45.795	0.001	0.001	0.000	0.000	0.000	0.000
695	A	926	HOH	0	-0.064	-0.044	34.420	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	927	HOH	0	0.031	0.019	36.785	0.002	0.002	0.000	0.000	0.000	0.000
697	A	928	HOH	0	-0.027	-0.025	65.513	0.000	0.000	0.000	0.000	0.000	0.000
698	A	929	HOH	0	0.006	-0.005	55.525	-0.001	-0.001	0.000	0.000	0.000	0.000
699	A	930	HOH	0	0.011	0.010	21.306	0.007	0.007	0.000	0.000	0.000	0.000
700	A	931	HOH	0	-0.016	-0.018	40.657	-0.001	-0.001	0.000	0.000	0.000	0.000
701	A	932	HOH	0	0.006	-0.003	44.469	0.001	0.001	0.000	0.000	0.000	0.000
702	A	933	HOH	0	-0.032	-0.038	12.213	-0.012	-0.012	0.000	0.000	0.000	0.000
703	A	935	HOH	0	0.012	0.007	41.617	-0.001	-0.001	0.000	0.000	0.000	0.000
704	A	936	HOH	0	-0.007	-0.004	63.959	0.000	0.000	0.000	0.000	0.000	0.000
705	A	937	HOH	0	-0.011	-0.008	19.722	0.007	0.007	0.000	0.000	0.000	0.000
706	A	938	HOH	0	0.053	0.025	70.459	0.000	0.000	0.000	0.000	0.000	0.000
707	A	939	HOH	0	0.011	0.005	23.262	0.003	0.003	0.000	0.000	0.000	0.000
708	A	940	HOH	0	-0.009	-0.007	51.306	0.001	0.001	0.000	0.000	0.000	0.000
709	A	941	HOH	0	0.011	0.000	43.249	-0.001	-0.001	0.000	0.000	0.000	0.000
710	A	942	HOH	0	0.028	0.014	43.735	0.000	0.000	0.000	0.000	0.000	0.000
711	A	943	HOH	0	0.003	-0.002	56.208	0.001	0.001	0.000	0.000	0.000	0.000
712	A	944	HOH	0	-0.018	-0.017	51.161	0.000	0.000	0.000	0.000	0.000	0.000
713	A	945	HOH	0	0.022	0.011	44.569	0.000	0.000	0.000	0.000	0.000	0.000
714	A	946	HOH	0	-0.002	-0.002	43.733	-0.002	-0.002	0.000	0.000	0.000	0.000
715	A	947	HOH	0	0.002	-0.007	34.334	0.002	0.002	0.000	0.000	0.000	0.000
716	A	948	HOH	0	0.032	0.009	26.552	-0.001	-0.001	0.000	0.000	0.000	0.000
717	A	949	HOH	0	-0.008	-0.009	43.830	-0.002	-0.002	0.000	0.000	0.000	0.000
718	A	950	HOH	0	-0.032	-0.027	37.176	0.000	0.000	0.000	0.000	0.000	0.000
719	A	951	HOH	0	-0.023	-0.017	38.804	0.001	0.001	0.000	0.000	0.000	0.000
720	A	952	HOH	0	0.015	-0.001	40.788	0.000	0.000	0.000	0.000	0.000	0.000
721	A	953	HOH	0	0.011	-0.005	43.043	-0.001	-0.001	0.000	0.000	0.000	0.000
722	A	954	HOH	0	0.035	0.007	57.906	0.000	0.000	0.000	0.000	0.000	0.000
723	A	955	HOH	0	0.005	-0.001	45.837	-0.001	-0.001	0.000	0.000	0.000	0.000
724	A	956	HOH	0	0.007	-0.001	35.406	0.002	0.002	0.000	0.000	0.000	0.000
725	A	957	HOH	0	-0.017	-0.013	53.021	0.000	0.000	0.000	0.000	0.000	0.000
726	A	958	HOH	0	0.000	-0.003	61.783	0.000	0.000	0.000	0.000	0.000	0.000
727	A	959	HOH	0	-0.015	-0.019	39.911	0.002	0.002	0.000	0.000	0.000	0.000
728	A	960	HOH	0	0.021	0.006	64.572	0.000	0.000	0.000	0.000	0.000	0.000
729	A	961	HOH	0	0.010	0.010	25.385	0.001	0.001	0.000	0.000	0.000	0.000
730	A	962	HOH	0	0.005	-0.012	53.103	0.001	0.001	0.000	0.000	0.000	0.000
731	A	963	HOH	0	-0.037	-0.038	44.362	-0.002	-0.002	0.000	0.000	0.000	0.000
732	A	964	HOH	0	-0.037	-0.038	56.785	0.000	0.000	0.000	0.000	0.000	0.000
733	A	965	HOH	0	0.009	0.000	19.043	-0.020	-0.020	0.000	0.000	0.000	0.000
734	A	966	HOH	0	-0.024	-0.022	39.762	0.001	0.001	0.000	0.000	0.000	0.000
735	A	967	HOH	0	-0.016	-0.018	27.246	0.000	0.000	0.000	0.000	0.000	0.000
736	A	968	HOH	0	0.021	0.013	19.700	0.009	0.009	0.000	0.000	0.000	0.000
737	A	969	HOH	0	-0.032	-0.031	42.455	-0.001	-0.001	0.000	0.000	0.000	0.000
738	A	970	HOH	0	-0.001	-0.006	30.821	-0.002	-0.002	0.000	0.000	0.000	0.000
739	A	971	HOH	0	0.003	-0.002	34.296	0.001	0.001	0.000	0.000	0.000	0.000
740	A	972	HOH	0	-0.004	-0.017	54.381	0.000	0.000	0.000	0.000	0.000	0.000
741	A	973	HOH	0	0.000	-0.013	24.897	0.007	0.007	0.000	0.000	0.000	0.000
742	A	974	HOH	0	-0.032	-0.023	38.529	0.001	0.001	0.000	0.000	0.000	0.000
743	A	975	HOH	0	-0.030	-0.014	38.413	0.001	0.001	0.000	0.000	0.000	0.000
744	A	976	HOH	0	-0.027	-0.027	58.804	-0.001	-0.001	0.000	0.000	0.000	0.000
745	A	977	HOH	0	-0.019	-0.013	21.824	0.003	0.003	0.000	0.000	0.000	0.000
746	A	978	HOH	0	0.008	-0.001	17.725	-0.012	-0.012	0.000	0.000	0.000	0.000
747	A	979	HOH	0	-0.006	-0.006	45.911	-0.001	-0.001	0.000	0.000	0.000	0.000
748	A	980	HOH	0	-0.026	-0.022	66.179	0.000	0.000	0.000	0.000	0.000	0.000
749	A	981	HOH	0	-0.007	-0.010	29.447	-0.006	-0.006	0.000	0.000	0.000	0.000
750	A	982	HOH	0	-0.034	-0.029	25.729	0.006	0.006	0.000	0.000	0.000	0.000
751	A	983	HOH	0	-0.025	-0.013	18.194	-0.015	-0.015	0.000	0.000	0.000	0.000
752	A	984	HOH	0	-0.020	-0.023	49.604	-0.001	-0.001	0.000	0.000	0.000	0.000
753	A	985	HOH	0	0.008	-0.002	23.644	0.011	0.011	0.000	0.000	0.000	0.000
754	A	986	HOH	0	-0.021	-0.024	41.514	-0.001	-0.001	0.000	0.000	0.000	0.000
755	A	987	HOH	0	0.005	-0.002	38.086	0.002	0.002	0.000	0.000	0.000	0.000
756	A	988	HOH	0	-0.044	-0.037	54.376	0.000	0.000	0.000	0.000	0.000	0.000
757	A	989	HOH	0	0.008	0.000	63.153	0.000	0.000	0.000	0.000	0.000	0.000
758	A	990	HOH	0	-0.024	-0.023	19.231	0.003	0.003	0.000	0.000	0.000	0.000
759	A	991	HOH	0	0.018	-0.004	30.304	-0.004	-0.004	0.000	0.000	0.000	0.000
760	A	992	HOH	0	-0.008	-0.005	42.739	-0.001	-0.001	0.000	0.000	0.000	0.000
761	A	993	HOH	0	-0.001	-0.016	42.859	-0.001	-0.001	0.000	0.000	0.000	0.000
762	A	994	HOH	0	-0.007	-0.014	32.972	0.000	0.000	0.000	0.000	0.000	0.000
763	A	995	HOH	0	-0.020	-0.021	31.651	0.001	0.001	0.000	0.000	0.000	0.000
764	A	996	HOH	0	0.027	0.003	24.523	0.000	0.000	0.000	0.000	0.000	0.000
765	A	997	HOH	0	0.000	-0.013	58.638	0.000	0.000	0.000	0.000	0.000	0.000
766	A	998	HOH	0	0.017	0.005	47.387	0.000	0.000	0.000	0.000	0.000	0.000
767	A	999	HOH	0	0.009	-0.002	22.657	0.005	0.005	0.000	0.000	0.000	0.000
768	A	1000	HOH	0	0.004	-0.010	63.343	0.000	0.000	0.000	0.000	0.000	0.000
769	A	1001	HOH	0	-0.027	-0.025	42.700	0.000	0.000	0.000	0.000	0.000	0.000
770	A	1002	HOH	0	-0.023	-0.014	40.089	-0.002	-0.002	0.000	0.000	0.000	0.000
771	A	1003	HOH	0	0.008	0.000	35.865	0.003	0.003	0.000	0.000	0.000	0.000
772	A	1004	HOH	0	-0.007	-0.015	23.759	0.002	0.002	0.000	0.000	0.000	0.000
773	A	1005	HOH	0	0.032	0.028	64.571	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 )