FMO DATABASE

FMODB ID: KR593

Calculation Name: 6ZSL-A-Xray89

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 6ZSL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-08-20

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	742
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-13149555.840075
FMO2-HF: Nuclear repulsion	12909074.306527
FMO2-HF: Total energy	-240481.533547
FMO2-MP2: Total energy	-241167.353496

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.
-2.125	2.277	2.276	-1.951	-4.725	-0.01

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 : -0.010 / q_NPA : -0.012

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	0.021	0.011	3.819	1.480	2.729	-0.016	-0.563	-0.670	0.000
4	A	4	ALA	0	0.009	0.012	6.417	-0.455	-0.455	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.863	-0.829	9.840	0.106	0.106	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.014	-0.009	10.913	0.038	0.038	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.029	-0.039	13.282	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	CYS	0	0.011	-0.046	15.239	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.023	-0.003	13.776	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.036	0.025	13.452	0.033	0.033	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.043	0.032	9.210	0.054	0.054	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.019	0.000	7.683	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.029	-0.022	3.333	0.026	0.324	0.010	-0.122	-0.185	0.000
14	A	14	LEU	0	-0.023	-0.005	3.395	-1.015	-0.384	0.034	-0.307	-0.358	-0.002
15	A	15	ARG	1	0.943	0.973	3.101	-1.146	-0.347	0.097	-0.276	-0.621	-0.001
16	A	16	CYS	0	-0.005	0.035	7.013	-0.086	-0.086	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.005	-0.023	10.228	0.076	0.076	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.013	-0.015	10.765	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.020	-0.009	12.874	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.010	0.016	13.351	0.029	0.029	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.764	0.854	12.955	-0.329	-0.329	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.826	0.943	8.378	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.036	0.026	8.198	0.157	0.157	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.030	0.002	2.883	-0.588	-0.003	0.174	-0.202	-0.557	-0.001
25	A	25	LEU	0	0.005	-0.010	8.047	0.024	0.024	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.017	-0.012	10.025	-0.119	-0.119	0.000	0.000	0.000	0.000
27	A	27	CYS	0	0.005	0.013	11.635	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.847	0.908	13.019	0.098	0.098	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.032	-0.004	14.431	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.029	-0.014	10.333	0.030	0.030	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.022	0.025	13.540	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.783	-0.906	16.411	-0.050	-0.050	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.024	0.018	14.064	0.022	0.022	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.014	0.011	13.992	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.049	-0.015	17.087	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.029	-0.008	20.421	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.019	-0.010	18.790	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.005	0.010	20.742	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.044	-0.026	15.552	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.895	0.947	16.112	0.055	0.055	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.006	0.019	11.166	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.016	0.004	8.110	0.037	0.037	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.017	-0.012	5.896	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.009	0.005	2.601	-0.336	-0.154	0.431	-0.212	-0.401	-0.001
45	A	45	VAL	0	-0.006	0.002	2.507	-0.829	-0.059	1.510	-0.462	-1.817	-0.005
46	A	46	ASN	0	0.050	0.043	3.550	0.227	0.115	0.036	0.193	-0.116	0.000
47	A	47	PRO	0	0.009	-0.013	6.467	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.066	-0.051	7.668	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.023	0.011	10.446	0.064	0.064	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.770	-0.727	13.653	-0.212	-0.212	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.015	-0.018	14.442	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.002	0.004	16.801	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.035	0.003	20.473	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.014	-0.002	21.974	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.099	-0.055	20.334	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.838	-0.913	19.876	-0.109	-0.109	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.006	-0.012	18.536	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.006	-0.024	15.091	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.820	-0.882	15.016	-0.123	-0.123	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.070	0.017	12.604	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.063	-0.069	15.246	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.063	-0.011	18.487	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.019	0.006	14.204	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.026	-0.024	17.430	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.006	0.006	13.210	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.021	-0.007	16.240	0.033	0.033	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.004	0.007	17.906	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.030	-0.024	12.960	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.003	0.007	12.737	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.006	-0.027	8.313	0.028	0.028	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.056	0.021	14.955	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.095	-0.106	18.308	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.961	0.944	20.435	0.102	0.102	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.012	-0.009	23.689	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.866	0.906	21.827	0.139	0.139	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.880	0.983	21.353	0.143	0.143	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.022	0.028	21.246	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.040	0.013	24.192	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.003	0.015	23.324	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.016	-0.018	20.450	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.002	0.011	18.493	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.007	0.010	18.410	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.013	-0.005	12.359	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.022	0.014	15.362	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.046	0.009	17.545	0.018	0.018	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.017	-0.013	19.405	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.026	0.028	20.464	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.008	-0.020	15.925	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.057	0.031	11.401	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.027	0.011	11.294	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.094	0.049	9.123	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.031	-0.011	6.304	0.120	0.120	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.026	-0.018	7.143	0.148	0.148	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.891	0.957	12.349	0.452	0.452	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.032	0.032	14.278	0.027	0.027	0.000	0.000	0.000	0.000
96	A	102	ACE	0	-1.715	-1.758	21.634	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.071	0.002	18.214	0.044	0.044	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.617	0.659	20.695	0.000	0.000	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.277	-0.330	22.901	0.052	0.052	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.458	0.458	14.183	0.009	0.009	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.040	0.014	19.300	0.011	0.011	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.031	0.032	20.780	0.002	0.002	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.007	0.004	19.800	0.006	0.006	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.040	-0.026	17.339	0.009	0.009	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.011	-0.016	19.014	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.040	0.026	21.728	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.727	-0.791	23.513	0.055	0.055	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.021	-0.028	21.617	0.005	0.005	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.006	-0.013	27.262	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.029	-0.015	29.648	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.055	0.024	30.857	0.005	0.005	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.026	0.006	31.754	0.004	0.004	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.753	-0.838	26.746	0.057	0.057	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.023	-0.009	27.029	0.011	0.011	0.000	0.000	0.000	0.000
115	A	121	ILE	0	0.009	0.024	28.883	0.005	0.005	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.037	0.038	24.971	0.003	0.003	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.004	-0.001	24.463	0.007	0.007	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.016	-0.024	25.361	0.017	0.017	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.019	0.019	27.895	0.001	0.001	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.083	-0.009	23.476	0.000	0.000	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.032	0.004	20.939	0.009	0.009	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.713	-0.833	22.351	0.152	0.152	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.879	0.934	14.834	-0.183	-0.183	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.007	0.006	17.899	0.019	0.019	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.838	0.941	19.650	-0.100	-0.100	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.011	0.029	17.813	0.001	0.001	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.051	0.027	14.214	0.012	0.012	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.023	0.010	17.103	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.014	-0.005	20.512	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.783	-0.878	14.103	0.430	0.430	0.000	0.000	0.000	0.000
131	A	137	THR	0	0.001	-0.006	17.283	0.002	0.002	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.065	0.008	18.770	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.951	0.986	21.313	-0.169	-0.169	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.011	-0.003	18.170	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.014	0.012	20.230	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.780	-0.843	22.562	0.104	0.104	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.796	-0.876	22.533	0.115	0.115	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.001	-0.003	20.432	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	145	PHE	0	0.006	0.009	23.629	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.796	0.868	26.889	-0.118	-0.118	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.016	-0.008	23.657	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.044	-0.010	28.084	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.054	-0.025	30.289	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.001	0.006	33.363	0.000	0.000	0.000	0.000	0.000	0.000
145	A	151	ILE	0	0.008	0.003	33.116	0.003	0.003	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.006	0.003	36.764	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.040	0.012	40.009	0.003	0.003	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.029	0.010	42.168	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.912	0.944	45.537	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.893	-0.964	48.287	0.022	0.022	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.015	-0.012	49.014	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.019	0.006	51.388	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.046	0.010	52.985	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.779	-0.847	52.142	0.035	0.035	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.825	0.874	50.087	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.910	-0.951	50.356	0.030	0.030	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.007	0.004	45.831	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.820	0.813	49.618	0.001	0.001	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.026	0.013	42.866	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.086	-0.043	44.688	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.031	0.007	38.156	0.002	0.002	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.806	-0.879	35.578	0.034	0.034	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.029	0.007	39.674	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.029	-0.022	38.416	0.001	0.001	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.875	0.943	32.707	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.030	-0.004	34.682	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.992	0.984	36.941	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.009	0.019	35.678	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.036	-0.014	37.261	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.017	-0.006	39.871	0.003	0.003	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.068	0.017	40.282	0.001	0.001	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.853	0.901	40.789	-0.045	-0.045	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.057	-0.020	37.038	0.004	0.004	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.020	-0.001	33.638	0.005	0.005	0.000	0.000	0.000	0.000
175	A	181	VAL	0	0.007	0.008	34.814	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	182	PHE	0	-0.033	-0.031	34.348	0.004	0.004	0.000	0.000	0.000	0.000
177	A	183	THR	0	0.000	-0.008	32.858	0.002	0.002	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.046	0.019	35.183	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	185	TYR	0	0.929	0.898	31.299	0.007	0.007	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.550	0.598	37.117	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	193	ACE	0	-1.780	-1.816	34.972	-0.061	-0.061	0.000	0.000	0.000	0.000
182	A	194	GLN	0	0.016	-0.041	31.799	0.068	0.068	0.000	0.000	0.000	0.000
183	A	195	ILE	0	0.237	0.342	35.538	0.001	0.001	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.045	0.037	37.060	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.890	-0.947	33.613	0.088	0.088	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.005	0.004	37.529	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.022	0.007	38.939	0.001	0.001	0.000	0.000	0.000	0.000
188	A	200	PHE	0	-0.004	-0.011	40.141	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.795	-0.882	43.762	0.045	0.045	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.959	0.998	46.533	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.010	0.020	49.308	0.000	0.000	0.000	0.000	0.000	0.000
192	A	206	ACE	0	-1.306	-1.361	55.591	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	207	ASH	0	0.019	-0.033	51.098	0.023	0.023	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.481	0.597	50.286	0.001	0.001	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.064	-0.032	45.626	0.001	0.001	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.049	0.009	48.865	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.057	-0.022	45.154	0.003	0.003	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.836	0.901	44.655	-0.044	-0.044	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.047	0.020	42.739	0.002	0.002	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.025	-0.019	38.684	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	THR	0	-0.031	-0.021	40.032	0.000	0.000	0.000	0.000	0.000	0.000
202	A	216	THR	0	0.004	-0.002	42.823	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.008	-0.011	43.442	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.867	0.939	46.294	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	219	LEU	0	0.009	0.008	44.778	0.000	0.000	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.041	-0.032	44.819	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.016	0.018	45.885	0.001	0.001	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.001	0.003	44.130	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.811	-0.893	41.273	0.042	0.042	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.018	-0.013	33.858	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.019	-0.022	37.490	0.003	0.003	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.000	-0.014	31.630	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	227	LEU	0	0.010	0.015	31.650	0.003	0.003	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.044	0.022	28.619	0.000	0.000	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.049	-0.020	24.867	0.008	0.008	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.034	-0.024	22.317	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.021	0.003	17.634	0.001	0.001	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.008	0.014	18.095	0.006	0.006	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.025	0.014	16.550	0.053	0.053	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.056	0.032	12.628	-0.041	-0.041	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.052	-0.001	15.058	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.007	-0.011	15.297	0.034	0.034	0.000	0.000	0.000	0.000
223	A	237	ALA	0	-0.023	0.014	16.849	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.020	0.031	20.460	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.031	-0.031	22.473	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.016	0.002	25.261	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.025	0.032	25.998	0.006	0.006	0.000	0.000	0.000	0.000
228	A	242	PRO	0	0.003	0.000	25.758	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.037	0.004	28.601	0.002	0.002	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.836	-0.883	31.037	0.102	0.102	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.023	0.018	34.568	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.084	-0.073	34.472	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.043	0.019	40.633	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.921	0.957	39.705	-0.063	-0.063	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.032	0.018	42.824	0.003	0.003	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.011	0.006	38.120	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.021	-0.004	39.081	0.003	0.003	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.016	0.013	40.049	0.003	0.003	0.000	0.000	0.000	0.000
239	A	253	TYR	0	0.022	0.001	42.851	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	254	PRO	0	-0.003	0.007	46.558	0.000	0.000	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.007	0.002	48.953	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.026	-0.014	52.140	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.001	-0.011	55.049	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.050	-0.007	51.601	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.058	0.019	54.935	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.815	-0.924	56.232	0.034	0.034	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.897	-0.911	55.907	0.041	0.041	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.033	-0.016	50.489	0.001	0.001	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.083	0.038	52.863	0.002	0.002	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.007	0.003	53.950	0.000	0.000	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.037	-0.017	48.882	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.057	0.036	49.081	0.002	0.002	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.035	0.029	49.337	0.002	0.002	0.000	0.000	0.000	0.000
254	A	268	ASN	0	0.004	-0.009	46.169	0.001	0.001	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.007	-0.007	45.016	0.002	0.002	0.000	0.000	0.000	0.000
256	A	270	GLN	0	-0.007	0.009	44.798	0.002	0.002	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.920	0.960	42.224	-0.051	-0.051	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.028	-0.002	39.733	0.003	0.003	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.050	0.022	39.897	0.005	0.005	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.056	-0.026	41.123	0.001	0.001	0.000	0.000	0.000	0.000
261	A	275	GLN	0	-0.006	-0.012	37.592	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.842	0.953	30.365	-0.111	-0.111	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.006	-0.018	31.228	0.004	0.004	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.006	0.008	34.846	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.023	-0.025	35.974	0.002	0.002	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.004	-0.002	38.533	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.004	-0.017	41.337	0.002	0.002	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.008	-0.014	43.023	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.010	0.031	45.362	0.002	0.002	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.002	0.017	47.355	0.001	0.001	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.049	0.028	49.005	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.054	-0.037	48.520	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.032	0.021	49.813	0.000	0.000	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.872	0.961	42.882	-0.055	-0.055	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.042	0.019	45.221	0.002	0.002	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.016	-0.015	46.255	0.002	0.002	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.004	0.003	42.689	0.000	0.000	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.017	-0.003	42.513	0.001	0.001	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.005	0.009	44.036	0.002	0.002	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.050	0.019	46.213	0.000	0.000	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.035	-0.011	41.130	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	296	ALA	0	0.003	-0.001	44.289	0.001	0.001	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.034	-0.004	45.505	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	298	TYR	0	0.003	-0.004	47.147	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.008	-0.033	44.025	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.067	0.068	45.223	0.004	0.004	0.000	0.000	0.000	0.000
287	A	301	SER	0	-0.006	0.001	45.069	0.001	0.001	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.044	-0.007	41.015	0.003	0.003	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.836	0.911	33.664	-0.109	-0.109	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.038	-0.017	38.102	0.003	0.003	0.000	0.000	0.000	0.000
291	A	305	VAL	0	-0.006	0.001	33.079	0.000	0.000	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.020	-0.030	36.233	0.000	0.000	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.018	-0.030	32.093	0.004	0.004	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.022	0.002	34.440	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.032	0.004	31.698	0.006	0.006	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.011	0.003	33.329	0.003	0.003	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.089	0.024	34.641	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.055	0.052	38.260	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.038	0.028	38.581	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.040	0.023	36.381	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.736	-0.862	39.678	0.071	0.071	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.019	0.006	42.957	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.032	-0.009	39.702	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.039	-0.007	42.023	0.000	0.000	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.878	-0.949	44.681	0.050	0.050	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.802	0.914	46.967	-0.050	-0.050	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.010	-0.014	45.297	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.015	0.006	47.424	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.892	0.968	49.751	-0.043	-0.043	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.128	-0.099	50.395	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.020	0.013	45.599	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.017	-0.007	49.213	0.000	0.000	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.069	0.027	48.299	0.003	0.003	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.866	-0.924	47.481	0.058	0.058	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.838	0.924	44.915	-0.054	-0.054	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.037	-0.001	43.088	0.003	0.003	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.057	-0.039	39.563	0.000	0.000	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.837	0.900	37.251	-0.080	-0.080	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.002	0.002	33.300	0.000	0.000	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.029	0.021	36.073	0.001	0.001	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.025	-0.013	31.687	0.004	0.004	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.058	0.016	32.021	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.907	0.961	30.148	-0.110	-0.110	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.014	0.012	33.907	0.002	0.002	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.928	0.954	31.966	-0.107	-0.107	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.023	-0.018	37.231	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.923	-0.943	40.405	0.056	0.056	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.097	-0.044	39.724	0.003	0.003	0.000	0.000	0.000	0.000
329	A	343	PHE	0	0.028	0.000	42.429	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.843	-0.915	43.865	0.059	0.059	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.835	0.928	46.376	-0.052	-0.052	0.000	0.000	0.000	0.000
332	A	346	PHE	0	0.017	0.016	43.140	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.925	0.958	42.320	-0.071	-0.071	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.052	0.033	39.287	0.004	0.004	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.044	-0.021	35.980	0.003	0.003	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.013	-0.027	37.113	0.003	0.003	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.025	-0.015	32.172	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.010	-0.011	34.051	0.003	0.003	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.733	-0.779	37.243	0.071	0.071	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.041	-0.039	39.215	0.004	0.004	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.009	-0.027	40.400	0.002	0.002	0.000	0.000	0.000	0.000
342	A	356	VAL	0	-0.004	0.009	35.068	0.000	0.000	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.033	0.012	37.794	0.001	0.001	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.020	-0.009	32.318	0.001	0.001	0.000	0.000	0.000	0.000
345	A	359	THR	0	-0.007	0.008	32.948	0.004	0.004	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.055	0.026	27.638	0.007	0.007	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.044	-0.017	27.075	0.022	0.022	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.040	-0.015	27.731	0.008	0.008	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.023	0.000	28.192	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.027	0.009	27.610	0.015	0.015	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.936	-0.964	22.580	0.272	0.272	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.041	-0.020	26.858	-0.014	-0.014	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.010	0.004	29.098	0.006	0.006	0.000	0.000	0.000	0.000
354	A	368	ALA	0	0.000	0.007	31.489	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.762	-0.858	34.354	0.090	0.090	0.000	0.000	0.000	0.000
356	A	370	ILE	0	-0.021	-0.029	36.603	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.004	0.020	31.723	0.002	0.002	0.000	0.000	0.000	0.000
358	A	372	VAL	0	0.004	0.005	34.973	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.010	-0.012	29.688	0.004	0.004	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.707	-0.783	35.227	0.065	0.065	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.741	-0.797	36.515	0.075	0.075	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.028	0.013	32.540	0.003	0.003	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.010	-0.003	34.571	0.003	0.003	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.053	-0.009	35.248	0.000	0.000	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.033	-0.002	30.725	0.005	0.005	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.016	-0.009	27.252	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.051	-0.017	24.606	0.003	0.003	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.007	-0.014	19.175	0.006	0.006	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.766	-0.816	23.872	0.147	0.147	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.030	0.002	26.616	0.005	0.005	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.027	0.019	21.001	0.012	0.012	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.005	-0.004	22.451	0.014	0.014	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.016	0.003	23.855	0.004	0.004	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.047	-0.014	24.489	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.015	-0.008	20.835	0.006	0.006	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.821	0.915	22.573	-0.202	-0.202	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.024	0.024	25.127	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.842	0.929	23.504	-0.213	-0.213	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.030	0.003	28.574	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.754	0.876	31.724	-0.085	-0.085	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.795	0.889	34.391	-0.083	-0.083	0.000	0.000	0.000	0.000
382	A	396	TYR	0	-0.016	-0.018	28.424	0.002	0.002	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.021	0.005	34.253	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.009	0.001	29.678	0.002	0.002	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.010	-0.003	36.347	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.022	0.001	38.657	0.003	0.003	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.690	-0.815	40.265	0.048	0.048	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.055	0.031	38.596	0.001	0.001	0.000	0.000	0.000	0.000
389	A	403	ALA	0	-0.006	0.005	40.097	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.078	-0.053	42.001	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.001	0.017	40.138	0.000	0.000	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.014	0.027	34.999	0.003	0.003	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.030	0.006	32.279	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	408	PRO	0	0.000	-0.001	34.012	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.796	0.925	29.330	-0.086	-0.086	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.002	0.002	30.046	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.026	0.014	26.176	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.070	0.007	30.689	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.019	0.001	32.743	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.835	0.949	32.239	-0.041	-0.041	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.073	0.032	35.403	0.002	0.002	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.008	0.006	37.383	0.002	0.002	0.000	0.000	0.000	0.000
403	A	417	LEU	0	0.003	0.004	32.521	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.767	-0.871	36.155	0.045	0.045	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.000	-0.011	36.247	0.004	0.004	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.844	-0.884	35.757	0.054	0.054	0.000	0.000	0.000	0.000
407	A	421	TYR	0	-0.043	-0.042	31.942	0.004	0.004	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.032	0.009	31.544	0.005	0.005	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.044	0.009	29.636	0.006	0.006	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.040	-0.001	27.187	-0.009	-0.009	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.004	0.014	30.218	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.072	-0.030	33.280	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.867	0.930	31.274	-0.067	-0.067	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.011	0.012	32.430	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.030	-0.012	35.633	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.839	0.915	37.907	-0.051	-0.051	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.041	-0.015	36.047	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.020	-0.008	36.596	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.030	0.038	39.819	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.064	-0.030	40.156	0.003	0.003	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.797	-0.858	38.854	0.063	0.063	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.048	-0.010	41.736	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.036	0.011	44.081	0.002	0.002	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.060	-0.013	46.729	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.081	0.028	49.124	0.000	0.000	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.023	-0.008	51.921	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	441	CYS	0	0.011	0.016	52.843	0.001	0.001	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.952	0.974	54.362	-0.037	-0.037	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.805	0.910	49.399	-0.044	-0.044	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.049	-0.010	54.675	0.000	0.000	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.067	0.044	57.225	0.000	0.000	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.043	0.016	59.189	0.001	0.001	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.721	-0.850	59.906	0.026	0.026	0.000	0.000	0.000	0.000
434	A	448	ILE	0	-0.006	0.002	54.853	0.000	0.000	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.041	-0.021	54.908	0.001	0.001	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.784	-0.875	55.427	0.028	0.028	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.033	-0.003	54.768	0.000	0.000	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.013	0.000	50.919	0.000	0.000	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.032	-0.027	51.442	0.001	0.001	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.046	0.037	52.295	0.001	0.001	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.072	-0.017	49.920	0.000	0.000	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.032	-0.023	46.466	0.001	0.001	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.044	-0.042	46.022	0.002	0.002	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.805	-0.887	49.112	0.032	0.032	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.022	-0.014	50.877	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.826	0.899	50.267	-0.033	-0.033	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.059	-0.014	50.759	0.001	0.001	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.908	0.957	53.128	-0.031	-0.031	0.000	0.000	0.000	0.000
449	A	463	ALA	0	0.014	0.008	56.068	0.002	0.002	0.000	0.000	0.000	0.000
450	A	464	HIS	0	-0.005	0.013	58.591	0.000	0.000	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.816	0.909	59.201	-0.033	-0.033	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.778	-0.877	62.165	0.023	0.023	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.883	0.926	63.725	-0.023	-0.023	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.038	-0.024	63.314	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.010	0.025	65.589	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	470	GLN	0	0.012	0.032	65.001	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.028	0.016	61.182	0.001	0.001	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.045	0.019	62.565	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.811	0.908	61.049	-0.021	-0.021	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.021	0.021	61.647	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	475	PHE	0	0.006	0.022	59.160	0.001	0.001	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.055	0.021	60.913	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.874	0.933	57.596	-0.020	-0.020	0.000	0.000	0.000	0.000
464	A	478	GLY	0	-0.009	0.013	58.845	0.001	0.001	0.000	0.000	0.000	0.000
465	A	479	VAL	0	0.013	-0.002	59.161	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.005	0.023	52.753	0.001	0.001	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.052	-0.022	54.886	0.000	0.000	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.027	-0.003	49.515	0.002	0.002	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.899	-0.943	48.816	0.031	0.031	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.012	-0.010	43.825	0.002	0.002	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.010	0.003	43.618	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.073	-0.044	45.634	0.001	0.001	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.060	0.040	46.987	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	488	ILE	0	0.000	-0.003	50.237	0.001	0.001	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.018	-0.028	53.590	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.990	0.987	56.770	-0.023	-0.023	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.019	0.023	59.782	0.000	0.000	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.039	0.015	56.803	0.001	0.001	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.012	0.004	56.551	0.000	0.000	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.012	-0.010	60.640	0.000	0.000	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.037	0.016	63.306	0.000	0.000	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.002	0.008	60.042	0.000	0.000	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.896	0.943	63.458	-0.020	-0.020	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.786	-0.871	65.676	0.018	0.018	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.040	0.023	64.857	0.000	0.000	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.007	-0.007	63.001	0.000	0.000	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.093	-0.038	67.319	0.000	0.000	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.869	0.924	70.651	-0.019	-0.019	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.033	0.024	68.060	0.000	0.000	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.069	0.032	68.088	0.001	0.001	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.017	0.010	67.828	0.001	0.001	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.010	-0.014	61.426	0.001	0.001	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.924	0.967	63.244	-0.022	-0.022	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.886	0.947	61.473	-0.029	-0.029	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.037	-0.005	59.602	0.001	0.001	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.009	-0.001	53.021	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	-0.019	-0.008	53.955	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.002	-0.016	50.097	0.002	0.002	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.010	-0.010	50.763	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	514	PRO	0	0.011	0.005	47.074	0.002	0.002	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.042	0.036	46.038	0.002	0.002	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.046	0.002	44.279	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.044	0.039	47.695	0.000	0.000	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.041	0.019	50.033	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	519	ASN	0	0.008	0.015	49.401	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.022	0.026	51.216	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.032	-0.022	53.080	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.023	0.008	55.648	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.016	0.008	54.878	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.936	0.968	56.957	-0.025	-0.025	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.073	-0.042	59.357	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.028	-0.018	59.173	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.019	0.010	60.292	0.000	0.000	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.046	-0.008	58.526	0.000	0.000	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.012	0.011	54.752	0.001	0.001	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.027	0.001	51.089	0.000	0.000	0.000	0.000	0.000	0.000
517	A	531	GLN	0	-0.023	-0.013	47.308	0.004	0.004	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.029	0.011	44.273	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.050	0.021	46.070	0.001	0.001	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.769	-0.810	41.034	0.055	0.055	0.000	0.000	0.000	0.000
521	A	535	SER	0	0.023	0.017	42.959	0.002	0.002	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.018	-0.009	44.247	0.000	0.000	0.000	0.000	0.000	0.000
523	A	537	GLN	0	-0.018	-0.020	40.138	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.018	0.017	44.463	0.002	0.002	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.008	0.017	45.635	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.819	-0.889	49.002	0.040	0.040	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.062	0.014	50.226	0.000	0.000	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.818	-0.868	55.838	0.032	0.032	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.006	-0.023	59.427	0.000	0.000	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.008	0.004	54.434	0.001	0.001	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.038	0.017	57.168	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.034	-0.001	50.685	0.001	0.001	0.000	0.000	0.000	0.000
533	A	547	THR	0	-0.001	0.018	54.496	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.111	0.032	51.321	0.000	0.000	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.064	-0.022	51.777	0.001	0.001	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.011	-0.012	49.524	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.785	-0.803	51.818	0.023	0.023	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.004	-0.010	46.487	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.126	0.057	43.517	0.000	0.000	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.031	-0.006	42.665	0.002	0.002	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.035	-0.048	44.508	0.001	0.001	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.043	0.014	47.669	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.038	0.061	41.846	0.001	0.001	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.086	0.030	45.388	0.000	0.000	0.000	0.000	0.000	0.000
545	A	559	ASN	0	-0.005	0.011	41.162	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.800	0.871	40.752	-0.048	-0.048	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.046	0.012	45.558	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.006	-0.025	46.050	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.018	0.010	44.323	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.017	0.000	47.762	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.015	-0.008	50.273	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.028	-0.025	49.986	0.000	0.000	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.822	0.908	47.390	-0.045	-0.045	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.012	0.016	52.374	0.000	0.000	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.878	0.925	56.007	-0.035	-0.035	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.051	-0.020	58.262	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.052	0.027	61.134	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.019	-0.018	55.605	0.001	0.001	0.000	0.000	0.000	0.000
559	A	573	LEU	0	-0.002	0.026	59.728	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.046	-0.006	56.305	0.001	0.001	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.013	0.007	58.389	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.040	-0.015	54.192	0.001	0.001	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.028	-0.013	54.745	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.769	-0.867	53.114	0.025	0.025	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.821	0.909	55.559	-0.019	-0.019	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.718	-0.823	52.590	0.027	0.027	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.019	-0.025	50.444	0.000	0.000	0.000	0.000	0.000	0.000
568	A	582	TYR	0	-0.017	-0.011	54.949	0.000	0.000	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.801	-0.896	58.444	0.020	0.020	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.789	0.896	52.459	-0.027	-0.027	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.013	0.020	56.114	0.001	0.001	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.018	0.007	58.678	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.029	-0.044	57.263	0.000	0.000	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.048	0.022	62.871	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.025	-0.016	65.576	0.000	0.000	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.021	-0.020	65.820	0.000	0.000	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.960	-0.981	67.848	0.016	0.016	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.955	-0.974	68.171	0.018	0.018	0.000	0.000	0.000	0.000
579	A	801	HOH	0	-0.023	-0.053	44.282	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	802	HOH	0	-0.031	-0.022	47.327	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	803	HOH	0	-0.006	-0.009	34.079	0.000	0.000	0.000	0.000	0.000	0.000
582	A	804	HOH	0	-0.017	-0.017	39.591	0.001	0.001	0.000	0.000	0.000	0.000
583	A	805	HOH	0	-0.040	-0.040	41.500	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	806	HOH	0	-0.049	-0.037	38.987	0.001	0.001	0.000	0.000	0.000	0.000
585	A	807	HOH	0	-0.021	-0.032	43.471	0.000	0.000	0.000	0.000	0.000	0.000
586	A	808	HOH	0	0.002	-0.015	42.644	-0.002	-0.002	0.000	0.000	0.000	0.000
587	A	811	HOH	0	-0.046	-0.042	56.759	0.000	0.000	0.000	0.000	0.000	0.000
588	A	812	HOH	0	-0.024	-0.036	43.832	0.001	0.001	0.000	0.000	0.000	0.000
589	A	813	HOH	0	-0.063	-0.055	49.899	0.000	0.000	0.000	0.000	0.000	0.000
590	A	814	HOH	0	-0.029	-0.041	51.171	0.001	0.001	0.000	0.000	0.000	0.000
591	A	816	HOH	0	-0.021	-0.033	12.343	-0.002	-0.002	0.000	0.000	0.000	0.000
592	A	818	HOH	0	-0.029	-0.026	18.661	0.005	0.005	0.000	0.000	0.000	0.000
593	A	820	HOH	0	0.008	0.001	43.742	0.001	0.001	0.000	0.000	0.000	0.000
594	A	821	HOH	0	-0.033	-0.023	51.857	0.000	0.000	0.000	0.000	0.000	0.000
595	A	822	HOH	0	-0.026	-0.041	28.635	-0.003	-0.003	0.000	0.000	0.000	0.000
596	A	823	HOH	0	-0.015	-0.019	40.715	0.000	0.000	0.000	0.000	0.000	0.000
597	A	824	HOH	0	-0.019	-0.021	29.615	0.003	0.003	0.000	0.000	0.000	0.000
598	A	825	HOH	0	0.012	0.006	42.197	0.000	0.000	0.000	0.000	0.000	0.000
599	A	826	HOH	0	-0.024	-0.023	27.551	-0.005	-0.005	0.000	0.000	0.000	0.000
600	A	827	HOH	0	-0.027	-0.022	67.599	0.000	0.000	0.000	0.000	0.000	0.000
601	A	828	HOH	0	-0.026	-0.034	57.773	0.000	0.000	0.000	0.000	0.000	0.000
602	A	829	HOH	0	-0.029	-0.026	41.762	-0.002	-0.002	0.000	0.000	0.000	0.000
603	A	830	HOH	0	-0.018	0.000	16.991	0.006	0.006	0.000	0.000	0.000	0.000
604	A	831	HOH	0	-0.027	-0.030	59.157	-0.001	-0.001	0.000	0.000	0.000	0.000
605	A	832	HOH	0	-0.002	-0.004	49.298	0.000	0.000	0.000	0.000	0.000	0.000
606	A	834	HOH	0	-0.003	-0.010	25.279	0.003	0.003	0.000	0.000	0.000	0.000
607	A	835	HOH	0	-0.038	-0.034	64.046	0.000	0.000	0.000	0.000	0.000	0.000
608	A	836	HOH	0	-0.044	-0.059	26.189	0.003	0.003	0.000	0.000	0.000	0.000
609	A	837	HOH	0	-0.024	-0.026	56.570	0.000	0.000	0.000	0.000	0.000	0.000
610	A	838	HOH	0	0.009	-0.011	41.933	0.000	0.000	0.000	0.000	0.000	0.000
611	A	840	HOH	0	0.023	0.007	19.030	-0.015	-0.015	0.000	0.000	0.000	0.000
612	A	841	HOH	0	0.001	-0.010	21.084	0.006	0.006	0.000	0.000	0.000	0.000
613	A	842	HOH	0	-0.008	-0.011	47.441	-0.001	-0.001	0.000	0.000	0.000	0.000
614	A	843	HOH	0	0.001	-0.016	33.791	-0.001	-0.001	0.000	0.000	0.000	0.000
615	A	844	HOH	0	-0.030	-0.029	62.707	0.000	0.000	0.000	0.000	0.000	0.000
616	A	845	HOH	0	-0.015	-0.013	30.536	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	846	HOH	0	0.001	0.000	39.891	0.000	0.000	0.000	0.000	0.000	0.000
618	A	847	HOH	0	-0.032	-0.035	36.372	0.001	0.001	0.000	0.000	0.000	0.000
619	A	848	HOH	0	-0.037	-0.045	37.803	0.001	0.001	0.000	0.000	0.000	0.000
620	A	849	HOH	0	-0.022	-0.010	23.117	-0.002	-0.002	0.000	0.000	0.000	0.000
621	A	850	HOH	0	-0.014	-0.021	20.854	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	851	HOH	0	-0.045	-0.036	47.810	0.000	0.000	0.000	0.000	0.000	0.000
623	A	852	HOH	0	-0.013	-0.005	56.017	0.000	0.000	0.000	0.000	0.000	0.000
624	A	853	HOH	0	-0.002	-0.004	28.183	-0.004	-0.004	0.000	0.000	0.000	0.000
625	A	854	HOH	0	-0.037	-0.034	71.561	0.000	0.000	0.000	0.000	0.000	0.000
626	A	855	HOH	0	-0.014	-0.024	29.882	0.000	0.000	0.000	0.000	0.000	0.000
627	A	856	HOH	0	0.007	0.001	62.445	0.000	0.000	0.000	0.000	0.000	0.000
628	A	857	HOH	0	0.017	0.009	31.576	0.000	0.000	0.000	0.000	0.000	0.000
629	A	858	HOH	0	-0.033	-0.030	28.124	-0.001	-0.001	0.000	0.000	0.000	0.000
630	A	859	HOH	0	0.011	0.002	44.196	0.000	0.000	0.000	0.000	0.000	0.000
631	A	860	HOH	0	-0.009	-0.007	52.971	0.000	0.000	0.000	0.000	0.000	0.000
632	A	861	HOH	0	0.004	-0.007	32.495	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	863	HOH	0	-0.001	-0.009	50.448	0.001	0.001	0.000	0.000	0.000	0.000
634	A	864	HOH	0	-0.024	-0.023	59.532	0.000	0.000	0.000	0.000	0.000	0.000
635	A	865	HOH	0	0.018	-0.006	28.688	0.000	0.000	0.000	0.000	0.000	0.000
636	A	866	HOH	0	0.015	0.007	55.679	0.000	0.000	0.000	0.000	0.000	0.000
637	A	867	HOH	0	-0.005	-0.030	43.260	0.001	0.001	0.000	0.000	0.000	0.000
638	A	868	HOH	0	-0.035	-0.029	48.684	0.000	0.000	0.000	0.000	0.000	0.000
639	A	869	HOH	0	-0.041	-0.042	44.549	-0.001	-0.001	0.000	0.000	0.000	0.000
640	A	871	HOH	0	0.013	-0.014	55.648	0.000	0.000	0.000	0.000	0.000	0.000
641	A	872	HOH	0	-0.008	-0.016	46.475	-0.001	-0.001	0.000	0.000	0.000	0.000
642	A	874	HOH	0	0.008	0.003	23.100	-0.002	-0.002	0.000	0.000	0.000	0.000
643	A	875	HOH	0	0.004	-0.002	43.896	0.000	0.000	0.000	0.000	0.000	0.000
644	A	876	HOH	0	-0.050	-0.042	65.045	0.000	0.000	0.000	0.000	0.000	0.000
645	A	877	HOH	0	-0.002	-0.007	66.069	0.000	0.000	0.000	0.000	0.000	0.000
646	A	878	HOH	0	-0.003	-0.005	64.871	0.000	0.000	0.000	0.000	0.000	0.000
647	A	879	HOH	0	0.014	-0.006	35.389	0.001	0.001	0.000	0.000	0.000	0.000
648	A	880	HOH	0	-0.030	-0.018	18.076	-0.009	-0.009	0.000	0.000	0.000	0.000
649	A	881	HOH	0	-0.016	-0.012	37.315	0.000	0.000	0.000	0.000	0.000	0.000
650	A	882	HOH	0	-0.008	-0.010	18.349	-0.007	-0.007	0.000	0.000	0.000	0.000
651	A	884	HOH	0	-0.020	-0.016	26.908	-0.004	-0.004	0.000	0.000	0.000	0.000
652	A	885	HOH	0	0.003	-0.011	63.459	0.000	0.000	0.000	0.000	0.000	0.000
653	A	886	HOH	0	0.029	0.001	20.079	0.016	0.016	0.000	0.000	0.000	0.000
654	A	887	HOH	0	-0.020	-0.017	58.508	0.000	0.000	0.000	0.000	0.000	0.000
655	A	888	HOH	0	0.001	-0.019	15.629	0.012	0.012	0.000	0.000	0.000	0.000
656	A	889	HOH	0	-0.004	-0.008	14.512	0.008	0.008	0.000	0.000	0.000	0.000
657	A	892	HOH	0	-0.028	-0.033	28.109	0.004	0.004	0.000	0.000	0.000	0.000
658	A	893	HOH	0	-0.058	-0.044	34.537	0.000	0.000	0.000	0.000	0.000	0.000
659	A	894	HOH	0	-0.018	-0.028	17.335	0.010	0.010	0.000	0.000	0.000	0.000
660	A	896	HOH	0	-0.034	-0.033	24.582	0.000	0.000	0.000	0.000	0.000	0.000
661	A	897	HOH	0	0.004	0.000	43.816	-0.001	-0.001	0.000	0.000	0.000	0.000
662	A	898	HOH	0	0.016	0.009	63.906	0.000	0.000	0.000	0.000	0.000	0.000
663	A	899	HOH	0	-0.017	-0.015	32.439	-0.002	-0.002	0.000	0.000	0.000	0.000
664	A	900	HOH	0	-0.008	-0.012	54.619	0.000	0.000	0.000	0.000	0.000	0.000
665	A	901	HOH	0	-0.032	-0.030	29.983	-0.001	-0.001	0.000	0.000	0.000	0.000
666	A	902	HOH	0	-0.023	-0.044	28.990	-0.001	-0.001	0.000	0.000	0.000	0.000
667	A	903	HOH	0	0.015	-0.001	40.850	0.000	0.000	0.000	0.000	0.000	0.000
668	A	904	HOH	0	-0.047	-0.041	41.026	0.001	0.001	0.000	0.000	0.000	0.000
669	A	906	HOH	0	0.029	0.015	49.396	0.001	0.001	0.000	0.000	0.000	0.000
670	A	907	HOH	0	-0.030	-0.024	62.136	0.000	0.000	0.000	0.000	0.000	0.000
671	A	908	HOH	0	-0.027	-0.027	65.774	0.000	0.000	0.000	0.000	0.000	0.000
672	A	909	HOH	0	-0.023	-0.027	30.613	0.002	0.002	0.000	0.000	0.000	0.000
673	A	910	HOH	0	-0.011	-0.026	56.629	0.000	0.000	0.000	0.000	0.000	0.000
674	A	911	HOH	0	-0.005	-0.019	39.917	0.001	0.001	0.000	0.000	0.000	0.000
675	A	912	HOH	0	0.005	-0.006	34.402	0.002	0.002	0.000	0.000	0.000	0.000
676	A	913	HOH	0	-0.020	-0.015	52.993	0.000	0.000	0.000	0.000	0.000	0.000
677	A	914	HOH	0	0.013	-0.001	38.730	0.000	0.000	0.000	0.000	0.000	0.000
678	A	916	HOH	0	-0.009	-0.017	40.271	0.001	0.001	0.000	0.000	0.000	0.000
679	A	917	HOH	0	-0.009	-0.009	44.103	-0.001	-0.001	0.000	0.000	0.000	0.000
680	A	918	HOH	0	-0.025	-0.019	40.281	0.001	0.001	0.000	0.000	0.000	0.000
681	A	919	HOH	0	-0.023	-0.033	24.313	0.005	0.005	0.000	0.000	0.000	0.000
682	A	920	HOH	0	-0.018	-0.015	57.209	0.000	0.000	0.000	0.000	0.000	0.000
683	A	921	HOH	0	0.013	-0.003	39.587	0.001	0.001	0.000	0.000	0.000	0.000
684	A	922	HOH	0	0.026	0.005	52.687	0.000	0.000	0.000	0.000	0.000	0.000
685	A	923	HOH	0	0.004	0.010	25.617	0.004	0.004	0.000	0.000	0.000	0.000
686	A	924	HOH	0	0.006	-0.009	47.835	0.001	0.001	0.000	0.000	0.000	0.000
687	A	926	HOH	0	0.024	0.006	19.329	0.000	0.000	0.000	0.000	0.000	0.000
688	A	927	HOH	0	0.008	-0.001	43.663	0.000	0.000	0.000	0.000	0.000	0.000
689	A	928	HOH	0	0.031	0.016	37.322	0.002	0.002	0.000	0.000	0.000	0.000
690	A	929	HOH	0	-0.047	-0.050	54.890	-0.001	-0.001	0.000	0.000	0.000	0.000
691	A	931	HOH	0	-0.004	-0.019	29.171	0.000	0.000	0.000	0.000	0.000	0.000
692	A	932	HOH	0	0.031	0.022	61.831	0.000	0.000	0.000	0.000	0.000	0.000
693	A	934	HOH	0	-0.014	-0.006	39.360	0.000	0.000	0.000	0.000	0.000	0.000
694	A	936	HOH	0	0.006	-0.012	70.102	0.000	0.000	0.000	0.000	0.000	0.000
695	A	938	HOH	0	-0.006	-0.007	23.294	0.006	0.006	0.000	0.000	0.000	0.000
696	A	939	HOH	0	-0.007	-0.014	69.170	0.000	0.000	0.000	0.000	0.000	0.000
697	A	940	HOH	0	0.028	0.010	67.817	0.000	0.000	0.000	0.000	0.000	0.000
698	A	944	HOH	0	-0.017	-0.015	49.508	0.000	0.000	0.000	0.000	0.000	0.000
699	A	945	HOH	0	0.008	0.003	21.040	-0.014	-0.014	0.000	0.000	0.000	0.000
700	A	946	HOH	0	0.010	0.001	21.883	0.002	0.002	0.000	0.000	0.000	0.000
701	A	947	HOH	0	-0.004	-0.011	27.168	0.001	0.001	0.000	0.000	0.000	0.000
702	A	948	HOH	0	0.031	0.022	41.867	-0.001	-0.001	0.000	0.000	0.000	0.000
703	A	951	HOH	0	-0.029	-0.023	67.857	0.000	0.000	0.000	0.000	0.000	0.000
704	A	952	HOH	0	-0.022	-0.039	29.931	-0.001	-0.001	0.000	0.000	0.000	0.000
705	A	953	HOH	0	-0.005	-0.011	51.811	0.001	0.001	0.000	0.000	0.000	0.000
706	A	954	HOH	0	-0.028	-0.026	37.981	0.000	0.000	0.000	0.000	0.000	0.000
707	A	955	HOH	0	-0.011	-0.018	32.823	-0.001	-0.001	0.000	0.000	0.000	0.000
708	A	956	HOH	0	-0.002	-0.011	26.589	-0.004	-0.004	0.000	0.000	0.000	0.000
709	A	957	HOH	0	-0.009	-0.017	57.743	0.000	0.000	0.000	0.000	0.000	0.000
710	A	958	HOH	0	0.000	-0.005	35.672	0.001	0.001	0.000	0.000	0.000	0.000
711	A	959	HOH	0	0.010	-0.004	43.277	0.000	0.000	0.000	0.000	0.000	0.000
712	A	962	HOH	0	0.019	-0.001	41.930	0.000	0.000	0.000	0.000	0.000	0.000
713	A	964	HOH	0	-0.004	-0.008	17.455	-0.004	-0.004	0.000	0.000	0.000	0.000
714	A	965	HOH	0	0.023	0.013	64.600	0.000	0.000	0.000	0.000	0.000	0.000
715	A	966	HOH	0	0.002	-0.001	34.365	0.002	0.002	0.000	0.000	0.000	0.000
716	A	967	HOH	0	0.018	0.001	27.957	0.000	0.000	0.000	0.000	0.000	0.000
717	A	968	HOH	0	-0.022	-0.014	53.126	0.000	0.000	0.000	0.000	0.000	0.000
718	A	969	HOH	0	0.001	0.008	44.129	0.001	0.001	0.000	0.000	0.000	0.000
719	A	970	HOH	0	0.026	0.019	53.544	0.000	0.000	0.000	0.000	0.000	0.000
720	A	971	HOH	0	0.107	0.086	24.401	-0.001	-0.001	0.000	0.000	0.000	0.000
721	A	972	HOH	0	-0.020	-0.032	48.824	0.000	0.000	0.000	0.000	0.000	0.000
722	A	973	HOH	0	0.013	-0.015	24.829	-0.002	-0.002	0.000	0.000	0.000	0.000
723	A	977	HOH	0	-0.024	-0.022	39.982	0.001	0.001	0.000	0.000	0.000	0.000
724	A	978	HOH	0	-0.022	-0.024	49.776	-0.001	-0.001	0.000	0.000	0.000	0.000
725	A	979	HOH	0	0.003	-0.001	46.177	-0.001	-0.001	0.000	0.000	0.000	0.000
726	A	981	HOH	0	0.028	0.014	44.994	0.000	0.000	0.000	0.000	0.000	0.000
727	A	982	HOH	0	-0.002	-0.005	53.885	-0.001	-0.001	0.000	0.000	0.000	0.000
728	A	984	HOH	0	-0.027	-0.020	45.333	0.001	0.001	0.000	0.000	0.000	0.000
729	A	985	HOH	0	0.042	0.019	24.363	-0.001	-0.001	0.000	0.000	0.000	0.000
730	A	986	HOH	0	0.002	-0.003	19.418	0.004	0.004	0.000	0.000	0.000	0.000
731	A	988	HOH	0	-0.026	-0.022	48.392	0.000	0.000	0.000	0.000	0.000	0.000
732	A	989	HOH	0	-0.020	-0.024	38.368	0.001	0.001	0.000	0.000	0.000	0.000
733	A	990	HOH	0	-0.019	-0.023	31.589	0.001	0.001	0.000	0.000	0.000	0.000
734	A	992	HOH	0	-0.014	-0.017	23.038	-0.004	-0.004	0.000	0.000	0.000	0.000
735	A	993	HOH	0	-0.009	-0.007	19.754	0.002	0.002	0.000	0.000	0.000	0.000
736	A	994	HOH	0	-0.018	-0.033	41.759	0.000	0.000	0.000	0.000	0.000	0.000
737	A	996	HOH	0	0.004	0.003	20.986	-0.014	-0.014	0.000	0.000	0.000	0.000
738	A	997	HOH	0	-0.003	-0.013	58.997	0.000	0.000	0.000	0.000	0.000	0.000
739	A	999	HOH	0	0.012	0.005	43.009	-0.001	-0.001	0.000	0.000	0.000	0.000
740	A	1003	HOH	0	-0.005	-0.002	49.776	0.000	0.000	0.000	0.000	0.000	0.000
741	A	1004	HOH	0	-0.008	-0.018	23.675	-0.008	-0.008	0.000	0.000	0.000	0.000
742	A	1005	HOH	0	-0.020	-0.020	22.655	0.003	0.003	0.000	0.000	0.000	0.000

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