FMO DATABASE

FMODB ID: V23N1

Calculation Name: 5RL8-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-(2-fluorophenyl)ethanesulfonamide

ligand 3-letter code: VVG

PDB ID: 5RL8

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	750
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13177464.230961
FMO2-HF: Nuclear repulsion	12936377.074915
FMO2-HF: Total energy	-241087.156046
FMO2-MP2: Total energy	-241774.05956

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.
-1.357	2.566	2.444	-1.698	-4.671	-0.009

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 : -0.017 / q_NPA : -0.014

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	0.043	0.018	3.906	2.093	3.084	-0.011	-0.404	-0.576	0.001
4	A	4	ALA	0	-0.010	-0.002	6.571	-0.408	-0.408	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.705	-0.699	9.466	-0.010	-0.010	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.015	-0.016	10.832	0.029	0.029	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.044	-0.032	13.325	0.004	0.004	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.093	-0.095	15.089	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.045	-0.031	14.102	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.028	-0.013	13.223	0.036	0.036	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.030	0.023	9.884	0.043	0.043	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.024	-0.021	8.002	0.018	0.018	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.034	-0.012	3.166	-0.340	-0.092	0.015	-0.094	-0.169	0.000
14	A	14	LEU	0	0.032	0.013	3.478	-1.047	-0.414	0.024	-0.313	-0.344	-0.002
15	A	15	ARG	1	0.934	0.999	3.102	-1.205	-0.270	0.151	-0.341	-0.745	-0.001
16	A	16	CYS	0	0.002	0.033	6.963	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.015	-0.016	10.353	0.068	0.068	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.011	-0.012	10.992	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.001	-0.018	12.567	0.011	0.011	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.010	0.008	13.100	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.740	0.849	12.626	-0.290	-0.290	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.859	0.956	8.033	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.031	0.014	7.814	0.121	0.121	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.000	-0.003	2.902	-0.424	0.026	0.142	-0.033	-0.560	-0.001
25	A	25	LEU	0	0.002	-0.003	7.723	0.085	0.085	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.058	-0.045	9.919	-0.120	-0.120	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.016	0.002	11.524	0.024	0.024	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.850	0.916	13.071	0.113	0.113	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.026	0.016	15.005	0.018	0.018	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.020	-0.038	11.290	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.023	0.031	13.514	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.779	-0.895	16.374	-0.065	-0.065	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.005	0.011	14.085	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.038	0.034	14.031	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.073	-0.027	17.261	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.030	-0.015	20.509	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.039	-0.023	19.026	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.005	0.012	20.749	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.033	-0.015	15.725	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.885	0.952	16.196	0.067	0.067	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.009	0.013	11.139	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.029	0.013	8.088	0.021	0.021	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.029	-0.024	5.668	0.047	0.047	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.019	0.009	2.582	-0.491	-0.263	0.444	-0.286	-0.386	-0.001
45	A	45	VAL	0	-0.018	-0.015	2.742	-0.410	0.214	1.646	-0.502	-1.768	-0.005
46	A	46	ASN	0	0.037	0.041	3.602	0.160	-0.026	0.033	0.275	-0.123	0.000
47	A	47	PRO	0	0.009	-0.013	6.753	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.063	-0.050	7.983	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.008	0.003	10.546	0.039	0.039	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.045	0.020	13.746	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.002	-0.001	15.045	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.009	0.001	16.627	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.044	0.008	20.477	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.017	0.003	21.624	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.105	-0.056	20.351	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.842	-0.922	19.820	-0.087	-0.087	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.022	-0.024	18.696	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.028	-0.007	14.711	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.837	-0.888	14.856	-0.117	-0.117	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.076	0.030	12.576	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.070	-0.086	15.166	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.058	-0.013	18.552	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.002	0.018	14.265	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.016	-0.018	17.429	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.007	0.018	13.274	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.003	-0.020	16.261	0.027	0.027	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.018	0.009	18.153	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.007	-0.015	13.090	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.023	0.016	12.765	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.020	-0.016	8.253	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.033	0.018	14.873	0.015	0.015	0.000	0.000	0.000	0.000
72	A	72	CYS	0	0.037	0.034	18.283	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	LYS	1	1.009	0.976	20.439	0.079	0.079	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.026	-0.029	23.764	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.064	0.018	21.843	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.832	0.957	21.319	0.121	0.121	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.027	0.031	21.256	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.017	0.002	24.352	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.008	0.000	23.302	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.009	-0.012	20.426	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.005	0.009	18.765	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.013	0.013	18.627	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.027	-0.012	12.387	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.040	0.012	15.373	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.048	0.014	17.738	0.016	0.016	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.009	0.014	19.427	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.029	0.015	20.621	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.066	-0.042	16.101	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.053	0.022	11.562	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.014	0.005	11.310	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.090	0.052	9.014	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.020	-0.012	6.319	0.102	0.102	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.009	-0.019	7.521	0.087	0.087	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.927	0.996	12.559	0.354	0.354	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.040	0.028	14.548	0.031	0.031	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.015	-0.004	21.840	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.003	-0.009	18.162	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.053	0.034	20.641	0.001	0.001	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.804	-0.882	22.882	0.029	0.029	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.040	0.002	13.952	0.009	0.009	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.011	0.007	19.202	0.007	0.007	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.016	0.018	20.619	0.003	0.003	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.017	0.011	19.505	0.005	0.005	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.026	-0.009	17.189	0.008	0.008	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.025	-0.018	18.712	0.004	0.004	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.076	0.009	21.476	0.001	0.001	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.719	-0.791	23.191	0.044	0.044	0.000	0.000	0.000	0.000
108	A	114	TRP	0	0.003	-0.006	21.282	0.007	0.007	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.004	-0.012	26.949	0.001	0.001	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.043	-0.008	29.400	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.055	0.026	30.557	0.004	0.004	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.036	0.015	31.182	0.005	0.005	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.711	-0.819	26.533	0.040	0.040	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.010	-0.024	26.768	0.009	0.009	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.027	0.008	28.717	0.005	0.005	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.066	0.044	24.850	0.003	0.003	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.036	-0.012	24.456	0.003	0.003	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.030	-0.039	25.372	0.015	0.015	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.007	0.012	27.954	0.001	0.001	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.067	0.008	23.327	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.041	0.005	20.853	0.009	0.009	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.690	-0.819	22.348	0.121	0.121	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.915	0.956	14.770	-0.129	-0.129	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.013	0.010	17.802	0.017	0.017	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.840	0.940	19.558	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.020	0.024	17.780	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.043	0.022	14.041	0.014	0.014	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.023	0.007	16.969	0.003	0.003	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.009	0.002	20.399	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.760	-0.860	13.775	0.379	0.379	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.021	-0.024	17.131	0.004	0.004	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.053	0.019	18.549	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.946	0.989	21.022	-0.154	-0.154	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.035	-0.014	17.716	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.016	0.004	19.771	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.785	-0.850	22.225	0.088	0.088	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.846	-0.905	22.129	0.102	0.102	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.022	-0.028	19.932	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	145	PHE	0	0.019	0.018	23.168	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.792	0.876	26.523	-0.104	-0.104	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.011	-0.006	23.194	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.026	-0.013	27.685	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.052	-0.022	29.803	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.006	0.010	32.968	0.000	0.000	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.002	0.002	32.672	0.002	0.002	0.000	0.000	0.000	0.000
146	A	152	ALA	0	0.015	0.010	36.281	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.045	0.017	39.747	0.003	0.003	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.004	0.013	41.906	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.880	0.930	45.337	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.792	-0.886	48.170	0.020	0.020	0.000	0.000	0.000	0.000
151	A	157	VAL	0	0.003	-0.001	48.709	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.061	-0.011	51.039	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.018	-0.024	52.901	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.808	-0.870	51.592	0.030	0.030	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.830	0.885	49.692	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.872	-0.924	50.133	0.026	0.026	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.035	-0.013	45.467	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	HIS	0	-0.032	-0.032	49.374	0.000	0.000	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.005	0.002	42.451	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.085	-0.044	44.441	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.011	-0.013	37.999	0.002	0.002	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.866	-0.906	35.404	0.030	0.030	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.025	0.004	39.320	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.022	-0.014	38.292	0.001	0.001	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.898	0.945	32.411	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.029	-0.005	34.342	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.978	0.979	37.019	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.016	0.024	35.430	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.042	-0.016	36.955	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	176	LEU	0	0.000	0.002	39.502	0.002	0.002	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.027	0.001	39.674	0.000	0.000	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.903	0.928	40.907	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.054	-0.023	36.815	0.003	0.003	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.006	0.004	33.089	0.003	0.003	0.000	0.000	0.000	0.000
175	A	181	VAL	0	0.009	0.011	34.460	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	182	PHE	0	-0.015	-0.024	34.028	0.004	0.004	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.009	0.000	32.355	0.001	0.001	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.066	0.041	34.747	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.046	-0.041	30.900	0.006	0.006	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.059	0.045	36.812	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.035	0.008	35.000	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.023	-0.037	31.372	0.008	0.008	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.037	0.033	35.047	0.002	0.002	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.043	0.007	36.736	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.916	-0.970	33.526	0.078	0.078	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.041	0.021	37.148	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.039	-0.001	38.726	0.001	0.001	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.031	0.014	39.965	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.815	-0.889	43.630	0.039	0.039	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.881	0.949	46.403	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.020	0.020	48.987	0.000	0.000	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.000	-0.010	55.071	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.053	-0.034	50.911	0.000	0.000	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.032	0.028	49.893	0.001	0.001	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.051	-0.018	45.379	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.024	0.005	48.197	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.082	-0.037	44.894	0.003	0.003	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.888	0.914	43.092	-0.042	-0.042	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.045	0.024	42.487	0.002	0.002	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.052	-0.037	38.485	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	THR	0	-0.001	0.011	39.807	0.001	0.001	0.000	0.000	0.000	0.000
202	A	216	THR	0	0.004	-0.004	42.524	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	217	TYR	0	-0.004	-0.022	43.083	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.922	0.963	45.919	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.034	-0.004	42.982	0.000	0.000	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.042	-0.028	44.095	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.033	0.018	45.564	0.001	0.001	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.029	-0.008	43.880	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.785	-0.885	40.966	0.038	0.038	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.050	-0.034	33.548	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.017	-0.020	37.266	0.003	0.003	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.008	-0.005	31.179	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.004	0.009	31.339	0.002	0.002	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.011	-0.003	28.230	0.001	0.001	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.035	-0.007	24.648	0.005	0.005	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.044	-0.021	22.140	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.032	0.004	17.364	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.016	0.011	18.096	0.005	0.005	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.041	0.021	16.225	0.045	0.045	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.046	0.028	12.321	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.063	-0.006	14.875	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.023	-0.031	15.085	0.039	0.039	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.002	0.022	16.810	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.026	0.027	20.501	0.001	0.001	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.048	-0.046	22.385	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.019	0.003	25.207	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.037	0.033	26.073	0.003	0.003	0.000	0.000	0.000	0.000
228	A	242	PRO	0	0.011	0.004	25.977	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.019	-0.008	28.778	0.004	0.004	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.807	-0.863	31.211	0.084	0.084	0.000	0.000	0.000	0.000
231	A	245	HIS	0	-0.003	0.001	34.694	0.001	0.001	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.069	-0.057	34.604	0.000	0.000	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.036	0.013	40.758	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.927	0.957	43.380	-0.048	-0.048	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.025	0.009	42.981	0.003	0.003	0.000	0.000	0.000	0.000
236	A	250	THR	0	0.000	0.019	38.039	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.012	-0.012	39.057	0.002	0.002	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.011	0.017	40.094	0.003	0.003	0.000	0.000	0.000	0.000
239	A	253	TYR	0	0.004	-0.010	42.856	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	254	PRO	0	0.006	0.012	46.591	0.001	0.001	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.001	0.010	49.083	0.000	0.000	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.028	-0.023	52.291	0.000	0.000	0.000	0.000	0.000	0.000
243	A	257	ASN	0	0.004	-0.004	55.368	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.039	-0.004	51.857	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.056	0.006	55.170	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.759	-0.889	56.279	0.029	0.029	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.849	-0.874	55.189	0.034	0.034	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.082	-0.026	50.624	0.001	0.001	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.063	0.028	52.828	0.002	0.002	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.029	-0.024	54.044	0.000	0.000	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.006	0.007	48.891	0.000	0.000	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.062	0.037	49.130	0.002	0.002	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.051	0.034	49.446	0.001	0.001	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.003	-0.015	46.182	0.001	0.001	0.000	0.000	0.000	0.000
255	A	269	TYR	0	-0.007	-0.007	44.980	0.002	0.002	0.000	0.000	0.000	0.000
256	A	270	GLN	0	-0.007	0.017	45.097	0.002	0.002	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.852	0.923	42.044	-0.043	-0.043	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.026	-0.004	39.901	0.002	0.002	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.056	0.029	39.880	0.004	0.004	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.073	-0.028	41.172	0.001	0.001	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.030	-0.005	37.849	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.859	0.961	30.438	-0.093	-0.093	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.001	0.001	31.333	0.003	0.003	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.030	0.005	34.754	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.030	-0.014	36.124	0.002	0.002	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.005	-0.001	38.588	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	281	GLN	0	-0.013	-0.027	41.206	0.002	0.002	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.023	0.000	43.009	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.014	0.027	45.423	0.002	0.002	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.013	0.014	47.357	0.001	0.001	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.052	0.035	48.836	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.058	-0.048	48.407	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.022	0.014	49.730	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.869	0.956	42.786	-0.047	-0.047	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.063	0.019	45.248	0.002	0.002	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.018	-0.011	46.243	0.002	0.002	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.025	0.006	42.823	0.000	0.000	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.020	0.003	42.419	0.001	0.001	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.011	0.011	43.948	0.002	0.002	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.066	0.017	46.294	0.000	0.000	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.032	-0.006	41.234	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.003	0.004	44.344	0.000	0.000	0.000	0.000	0.000	0.000
283	A	297	LEU	0	0.007	0.024	45.560	0.000	0.000	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.002	-0.003	47.307	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.030	-0.053	44.084	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.033	0.024	45.133	0.003	0.003	0.000	0.000	0.000	0.000
287	A	301	SER	0	-0.016	0.003	45.127	0.001	0.001	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.037	-0.012	41.039	0.002	0.002	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.853	0.927	33.551	-0.094	-0.094	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.033	-0.026	38.265	0.003	0.003	0.000	0.000	0.000	0.000
291	A	305	VAL	0	-0.018	-0.001	33.185	0.000	0.000	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.015	-0.026	36.348	0.000	0.000	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.024	-0.035	32.024	0.004	0.004	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.027	0.005	34.619	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.034	0.004	31.854	0.006	0.006	0.000	0.000	0.000	0.000
296	A	310	SER	0	-0.008	-0.007	33.099	0.003	0.003	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.103	0.033	34.959	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.037	0.032	38.343	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.029	0.013	38.451	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.022	0.017	36.323	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.755	-0.875	39.671	0.061	0.061	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.022	0.004	42.921	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.003	-0.004	39.601	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.041	-0.005	42.087	0.000	0.000	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.863	-0.923	44.798	0.042	0.042	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.769	0.892	46.902	-0.043	-0.043	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.037	0.004	45.200	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.032	-0.007	47.335	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.872	0.958	49.908	-0.037	-0.037	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.096	-0.087	50.285	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.025	0.018	45.615	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.026	-0.014	48.921	0.000	0.000	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.074	0.037	48.075	0.002	0.002	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.847	-0.924	47.251	0.049	0.049	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.842	0.934	44.707	-0.047	-0.047	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.034	-0.004	42.991	0.003	0.003	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.061	-0.046	39.189	0.000	0.000	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.837	0.908	37.300	-0.069	-0.069	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.028	-0.019	32.948	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.013	-0.010	36.010	0.000	0.000	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.020	-0.007	31.426	0.002	0.002	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.054	0.007	31.807	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.881	0.952	29.821	-0.097	-0.097	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.025	0.017	33.601	0.002	0.002	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.940	0.973	31.831	-0.094	-0.094	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.054	-0.032	37.120	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.917	-0.938	40.428	0.048	0.048	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.090	-0.045	39.782	0.002	0.002	0.000	0.000	0.000	0.000
329	A	343	PHE	0	0.015	-0.012	42.496	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.810	-0.876	43.669	0.051	0.051	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.797	0.892	46.232	-0.045	-0.045	0.000	0.000	0.000	0.000
332	A	346	PHE	0	0.041	0.016	43.244	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.977	0.997	40.441	-0.067	-0.067	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.073	0.046	39.150	0.003	0.003	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.028	-0.012	35.770	0.002	0.002	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.067	-0.047	36.462	0.004	0.004	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.049	-0.001	32.006	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.013	-0.008	34.293	0.004	0.004	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.791	-0.820	37.258	0.062	0.062	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.054	-0.045	39.101	0.003	0.003	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.016	-0.039	40.254	0.002	0.002	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.002	0.010	34.967	0.000	0.000	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.012	0.002	37.705	0.002	0.002	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.007	-0.008	32.280	0.000	0.000	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.042	0.048	32.703	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.072	0.027	27.498	0.005	0.005	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.038	-0.004	26.948	0.020	0.020	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.061	-0.032	28.306	0.003	0.003	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.026	0.003	28.161	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.010	0.008	27.518	0.012	0.012	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.926	-0.959	21.870	0.246	0.246	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.038	-0.019	26.644	-0.012	-0.012	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.025	-0.001	28.805	0.008	0.008	0.000	0.000	0.000	0.000
354	A	368	ALA	0	0.008	0.002	31.218	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.760	-0.828	34.223	0.076	0.076	0.000	0.000	0.000	0.000
356	A	370	ILE	0	0.007	-0.016	36.705	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.011	0.025	31.779	0.002	0.002	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.006	-0.005	35.049	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.000	-0.009	29.646	0.003	0.003	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.680	-0.776	35.161	0.055	0.055	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.735	-0.802	36.333	0.064	0.064	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.026	0.015	32.651	0.003	0.003	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.023	0.012	34.456	0.003	0.003	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.047	-0.009	35.055	0.000	0.000	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.026	-0.003	30.636	0.005	0.005	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.009	-0.010	27.014	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.053	-0.016	24.478	0.003	0.003	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.013	-0.019	18.883	0.004	0.004	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.763	-0.812	23.700	0.128	0.128	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.038	-0.007	26.574	0.004	0.004	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.047	0.037	20.959	0.009	0.009	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.009	-0.015	22.206	0.012	0.012	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.015	0.008	23.738	0.003	0.003	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.006	0.016	24.570	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.011	-0.009	20.898	0.002	0.002	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.878	0.947	22.715	-0.174	-0.174	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.007	0.013	25.321	-0.010	-0.010	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.871	0.956	23.668	-0.185	-0.185	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.025	0.003	28.504	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.749	0.886	31.888	-0.072	-0.072	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.777	0.869	34.585	-0.070	-0.070	0.000	0.000	0.000	0.000
382	A	396	TYR	0	-0.007	-0.015	28.614	0.002	0.002	0.000	0.000	0.000	0.000
383	A	397	VAL	0	-0.003	-0.007	34.201	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.007	-0.006	29.765	0.002	0.002	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.022	0.007	36.344	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.015	-0.005	38.679	0.003	0.003	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.697	-0.821	40.264	0.039	0.039	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.058	0.029	38.589	0.002	0.002	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.002	0.014	40.013	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.052	-0.042	41.834	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.004	0.017	39.994	0.000	0.000	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.006	0.030	34.738	0.003	0.003	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.029	0.003	31.896	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.016	-0.018	33.898	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.807	0.937	29.159	-0.071	-0.071	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.007	-0.017	29.842	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.004	0.012	25.861	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.052	0.016	30.347	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.012	0.008	32.440	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.856	0.952	31.896	-0.031	-0.031	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.085	0.042	35.036	0.001	0.001	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.007	0.000	37.074	0.001	0.001	0.000	0.000	0.000	0.000
403	A	417	LEU	0	-0.005	0.001	32.183	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.744	-0.854	35.789	0.035	0.035	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.022	-0.008	36.100	0.003	0.003	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.830	-0.887	35.753	0.042	0.042	0.000	0.000	0.000	0.000
407	A	421	TYR	0	-0.043	-0.040	31.918	0.002	0.002	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.038	0.010	31.429	0.004	0.004	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.040	0.018	29.601	0.004	0.004	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.045	-0.004	27.049	-0.008	-0.008	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.016	0.021	30.071	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.079	-0.035	33.193	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.873	0.934	31.271	-0.052	-0.052	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.031	-0.001	32.361	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.031	-0.022	35.502	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.833	0.908	37.733	-0.041	-0.041	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.046	-0.014	36.025	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.010	-0.001	36.575	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.032	0.041	39.947	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.050	-0.024	40.125	0.003	0.003	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.783	-0.857	38.877	0.051	0.051	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.025	-0.005	41.761	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.027	0.013	44.102	0.002	0.002	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.064	-0.014	46.784	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.088	0.032	49.129	0.000	0.000	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.029	0.002	51.871	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	441	CYS	0	0.017	0.023	52.716	0.001	0.001	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.929	0.959	54.312	-0.030	-0.030	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.806	0.903	49.221	-0.037	-0.037	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.061	-0.018	54.573	0.000	0.000	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.059	0.035	57.093	0.000	0.000	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.061	0.036	59.271	0.000	0.000	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.753	-0.870	59.720	0.022	0.022	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.007	0.003	54.815	0.000	0.000	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.033	-0.026	54.866	0.001	0.001	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.808	-0.894	55.497	0.022	0.022	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.042	-0.012	54.693	0.000	0.000	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.027	0.011	50.807	0.000	0.000	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.052	-0.035	51.514	0.001	0.001	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.046	0.036	52.436	0.000	0.000	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.065	-0.013	49.855	0.000	0.000	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.031	-0.024	46.422	0.000	0.000	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.067	-0.050	46.084	0.002	0.002	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.775	-0.875	49.203	0.024	0.024	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.052	-0.030	51.102	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.836	0.910	50.277	-0.026	-0.026	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.059	-0.018	50.777	0.001	0.001	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.898	0.950	53.195	-0.025	-0.025	0.000	0.000	0.000	0.000
449	A	463	ALA	0	0.000	-0.001	56.150	0.001	0.001	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.003	0.014	58.407	0.000	0.000	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.811	0.903	59.022	-0.028	-0.028	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.782	-0.879	62.070	0.019	0.019	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.871	0.928	63.086	-0.019	-0.019	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.052	-0.026	63.170	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.020	0.026	65.458	0.000	0.000	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.011	0.020	64.742	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.015	0.015	61.097	0.001	0.001	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.034	0.025	62.405	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.788	0.903	60.826	-0.017	-0.017	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.021	0.013	61.343	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	475	PHE	0	0.016	0.019	58.980	0.001	0.001	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.046	0.015	60.819	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.869	0.933	57.344	-0.016	-0.016	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.010	0.028	58.582	0.001	0.001	0.000	0.000	0.000	0.000
465	A	479	VAL	0	0.006	0.001	58.896	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.007	0.017	52.399	0.001	0.001	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.040	-0.012	54.536	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.044	0.001	49.080	0.002	0.002	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.845	-0.893	48.400	0.026	0.026	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.005	0.001	43.506	0.002	0.002	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.012	0.004	43.288	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.063	-0.033	45.284	0.001	0.001	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.058	0.036	46.614	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.030	-0.009	49.923	0.001	0.001	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.001	-0.027	53.409	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.961	0.968	56.616	-0.020	-0.020	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.021	0.016	59.554	0.000	0.000	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.019	0.006	56.487	0.001	0.001	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.011	0.002	56.253	0.000	0.000	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.044	-0.020	60.368	0.000	0.000	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.072	0.031	63.074	0.000	0.000	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.005	0.008	59.759	0.000	0.000	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.870	0.915	63.165	-0.017	-0.017	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.772	-0.850	65.397	0.015	0.015	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.056	0.028	64.797	0.000	0.000	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.007	-0.001	62.709	0.000	0.000	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.093	-0.046	67.067	0.000	0.000	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.875	0.932	70.479	-0.016	-0.016	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.030	0.021	67.826	0.000	0.000	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.061	0.024	67.793	0.001	0.001	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.017	0.015	67.470	0.001	0.001	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.014	-0.017	61.091	0.001	0.001	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.908	0.961	62.940	-0.019	-0.019	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.896	0.947	61.427	-0.025	-0.025	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.042	-0.015	59.413	0.001	0.001	0.000	0.000	0.000	0.000
496	A	510	VAL	0	0.000	0.006	52.624	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	-0.004	0.000	53.792	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.024	-0.034	49.852	0.002	0.002	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.000	-0.009	50.472	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.015	-0.016	46.748	0.002	0.002	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.040	0.033	45.814	0.002	0.002	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.006	-0.005	43.933	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.019	0.026	47.500	0.000	0.000	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.063	0.029	49.899	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.012	0.012	48.992	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.034	0.023	50.797	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.027	-0.023	52.668	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.023	0.000	55.222	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.035	-0.005	54.426	0.000	0.000	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.919	0.956	56.511	-0.022	-0.022	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.056	-0.028	58.894	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.042	-0.014	58.873	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.012	0.005	59.776	0.000	0.000	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.048	-0.003	58.103	0.000	0.000	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.028	0.017	54.365	0.001	0.001	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.013	-0.007	50.708	0.000	0.000	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.039	0.030	47.557	0.003	0.003	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.018	0.010	43.971	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.054	0.024	45.880	0.001	0.001	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.734	-0.769	40.901	0.045	0.045	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.001	-0.003	42.560	0.002	0.002	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.042	-0.035	43.942	0.000	0.000	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.022	0.002	39.840	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.006	0.003	44.156	0.002	0.002	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.023	0.011	45.554	0.000	0.000	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.834	-0.907	48.801	0.034	0.034	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.063	0.020	49.976	0.000	0.000	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.841	-0.890	55.673	0.027	0.027	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.007	-0.024	59.087	0.000	0.000	0.000	0.000	0.000	0.000
530	A	544	VAL	0	-0.005	0.001	54.207	0.001	0.001	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.029	0.006	56.823	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.037	0.004	50.383	0.001	0.001	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.012	0.022	54.317	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.086	0.024	51.139	0.000	0.000	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.059	-0.020	51.450	0.001	0.001	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.052	0.028	49.655	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.720	-0.774	51.449	0.019	0.019	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.004	-0.007	46.276	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.084	0.034	43.228	0.000	0.000	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.027	-0.003	42.416	0.002	0.002	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.017	-0.028	44.312	0.001	0.001	0.000	0.000	0.000	0.000
542	A	556	CYS	0	0.011	0.027	47.427	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.077	0.083	42.075	0.001	0.001	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.058	0.018	45.333	0.001	0.001	0.000	0.000	0.000	0.000
545	A	559	ASN	0	0.004	0.016	41.016	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.799	0.868	40.492	-0.040	-0.040	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.029	-0.007	45.431	0.000	0.000	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.015	-0.021	45.895	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.018	0.019	44.150	0.000	0.000	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.012	-0.002	47.607	0.000	0.000	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.015	-0.005	50.086	0.000	0.000	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.020	-0.025	49.837	0.000	0.000	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.812	0.907	47.100	-0.038	-0.038	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.035	0.028	52.146	0.000	0.000	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.860	0.916	55.905	-0.030	-0.030	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.035	-0.011	58.133	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.070	0.034	60.933	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.034	-0.023	55.418	0.001	0.001	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.018	0.034	59.533	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.046	-0.011	56.245	0.001	0.001	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.000	0.006	58.062	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.042	-0.015	54.096	0.001	0.001	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.026	-0.017	54.508	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.773	-0.863	53.245	0.020	0.020	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.838	0.925	55.359	-0.016	-0.016	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.708	-0.822	52.751	0.021	0.021	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.019	-0.018	50.357	0.000	0.000	0.000	0.000	0.000	0.000
568	A	582	TYR	0	0.012	-0.001	54.934	0.000	0.000	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.785	-0.863	58.376	0.016	0.016	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.815	0.917	52.322	-0.022	-0.022	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.023	0.017	55.931	0.001	0.001	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.030	-0.006	58.601	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.049	-0.054	57.116	0.000	0.000	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.031	0.007	62.943	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.020	-0.013	65.451	0.000	0.000	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.023	-0.014	65.649	0.000	0.000	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.943	-0.971	67.670	0.013	0.013	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.945	-0.971	67.876	0.015	0.015	0.000	0.000	0.000	0.000
579	A	801	HOH	0	-0.015	0.002	16.857	0.005	0.005	0.000	0.000	0.000	0.000
580	A	802	HOH	0	-0.008	-0.033	44.122	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	805	HOH	0	-0.018	-0.007	44.318	0.000	0.000	0.000	0.000	0.000	0.000
582	A	806	HOH	0	0.012	0.016	31.199	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	808	HOH	0	-0.020	-0.013	39.703	0.001	0.001	0.000	0.000	0.000	0.000
584	A	809	HOH	0	-0.028	-0.009	23.036	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	810	HOH	0	-0.035	-0.041	41.698	-0.002	-0.002	0.000	0.000	0.000	0.000
586	A	811	HOH	0	-0.041	-0.034	45.701	0.001	0.001	0.000	0.000	0.000	0.000
587	A	812	HOH	0	0.000	-0.003	14.331	0.008	0.008	0.000	0.000	0.000	0.000
588	A	813	HOH	0	-0.008	-0.009	62.320	0.000	0.000	0.000	0.000	0.000	0.000
589	A	814	HOH	0	-0.049	-0.042	56.789	0.000	0.000	0.000	0.000	0.000	0.000
590	A	815	HOH	0	-0.030	-0.027	51.910	0.000	0.000	0.000	0.000	0.000	0.000
591	A	816	HOH	0	0.003	-0.003	43.673	0.000	0.000	0.000	0.000	0.000	0.000
592	A	818	HOH	0	-0.014	-0.006	55.894	0.000	0.000	0.000	0.000	0.000	0.000
593	A	819	HOH	0	0.028	0.009	67.533	0.000	0.000	0.000	0.000	0.000	0.000
594	A	821	HOH	0	-0.007	-0.013	42.621	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	822	HOH	0	-0.037	-0.045	51.244	0.000	0.000	0.000	0.000	0.000	0.000
596	A	823	HOH	0	0.001	-0.002	54.135	0.001	0.001	0.000	0.000	0.000	0.000
597	A	824	HOH	0	-0.052	-0.066	26.024	0.003	0.003	0.000	0.000	0.000	0.000
598	A	825	HOH	0	-0.028	-0.033	57.683	0.000	0.000	0.000	0.000	0.000	0.000
599	A	826	HOH	0	-0.006	-0.020	20.783	0.005	0.005	0.000	0.000	0.000	0.000
600	A	827	HOH	0	-0.015	-0.013	32.190	-0.002	-0.002	0.000	0.000	0.000	0.000
601	A	828	HOH	0	-0.023	-0.038	28.343	-0.002	-0.002	0.000	0.000	0.000	0.000
602	A	829	HOH	0	-0.027	-0.021	27.723	-0.004	-0.004	0.000	0.000	0.000	0.000
603	A	830	HOH	0	-0.032	-0.019	46.686	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	831	HOH	0	0.004	0.000	40.371	0.000	0.000	0.000	0.000	0.000	0.000
605	A	832	HOH	0	-0.011	-0.024	29.078	0.000	0.000	0.000	0.000	0.000	0.000
606	A	833	HOH	0	-0.019	-0.030	20.161	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	834	HOH	0	-0.050	-0.045	49.869	0.000	0.000	0.000	0.000	0.000	0.000
608	A	835	HOH	0	-0.001	-0.016	15.394	0.008	0.008	0.000	0.000	0.000	0.000
609	A	836	HOH	0	-0.017	-0.025	28.779	-0.002	-0.002	0.000	0.000	0.000	0.000
610	A	837	HOH	0	-0.028	-0.023	60.139	0.000	0.000	0.000	0.000	0.000	0.000
611	A	838	HOH	0	-0.028	-0.023	67.415	0.000	0.000	0.000	0.000	0.000	0.000
612	A	839	HOH	0	-0.018	-0.031	43.696	0.000	0.000	0.000	0.000	0.000	0.000
613	A	840	HOH	0	-0.025	-0.013	55.572	0.000	0.000	0.000	0.000	0.000	0.000
614	A	841	HOH	0	-0.038	-0.044	37.744	0.001	0.001	0.000	0.000	0.000	0.000
615	A	842	HOH	0	-0.031	-0.026	18.368	0.007	0.007	0.000	0.000	0.000	0.000
616	A	844	HOH	0	0.000	-0.009	33.881	0.001	0.001	0.000	0.000	0.000	0.000
617	A	845	HOH	0	-0.016	-0.026	29.695	0.000	0.000	0.000	0.000	0.000	0.000
618	A	846	HOH	0	0.022	0.008	48.191	0.000	0.000	0.000	0.000	0.000	0.000
619	A	847	HOH	0	-0.034	-0.047	41.280	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	849	HOH	0	0.010	-0.017	28.601	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	850	HOH	0	0.014	-0.005	19.662	0.011	0.011	0.000	0.000	0.000	0.000
622	A	851	HOH	0	0.014	0.004	61.438	0.000	0.000	0.000	0.000	0.000	0.000
623	A	852	HOH	0	-0.004	-0.013	50.342	0.001	0.001	0.000	0.000	0.000	0.000
624	A	853	HOH	0	-0.020	-0.012	37.111	0.000	0.000	0.000	0.000	0.000	0.000
625	A	854	HOH	0	-0.033	-0.030	30.255	0.000	0.000	0.000	0.000	0.000	0.000
626	A	855	HOH	0	-0.035	-0.032	63.816	0.000	0.000	0.000	0.000	0.000	0.000
627	A	856	HOH	0	0.019	0.000	59.776	0.000	0.000	0.000	0.000	0.000	0.000
628	A	857	HOH	0	-0.036	-0.032	29.167	0.001	0.001	0.000	0.000	0.000	0.000
629	A	858	HOH	0	-0.038	-0.033	71.352	0.000	0.000	0.000	0.000	0.000	0.000
630	A	859	HOH	0	-0.007	-0.013	54.650	0.000	0.000	0.000	0.000	0.000	0.000
631	A	860	HOH	0	0.010	0.002	55.513	0.000	0.000	0.000	0.000	0.000	0.000
632	A	861	HOH	0	-0.039	-0.033	48.628	0.000	0.000	0.000	0.000	0.000	0.000
633	A	862	HOH	0	-0.001	0.004	25.801	0.003	0.003	0.000	0.000	0.000	0.000
634	A	863	HOH	0	-0.038	-0.030	38.613	0.000	0.000	0.000	0.000	0.000	0.000
635	A	864	HOH	0	0.019	0.007	44.660	0.000	0.000	0.000	0.000	0.000	0.000
636	A	865	HOH	0	0.011	0.002	20.920	0.003	0.003	0.000	0.000	0.000	0.000
637	A	866	HOH	0	-0.031	-0.033	27.778	-0.001	-0.001	0.000	0.000	0.000	0.000
638	A	867	HOH	0	-0.008	-0.031	43.159	0.000	0.000	0.000	0.000	0.000	0.000
639	A	868	HOH	0	0.000	-0.016	27.799	-0.001	-0.001	0.000	0.000	0.000	0.000
640	A	869	HOH	0	-0.007	-0.014	44.438	0.000	0.000	0.000	0.000	0.000	0.000
641	A	870	HOH	0	-0.006	-0.003	32.512	0.000	0.000	0.000	0.000	0.000	0.000
642	A	871	HOH	0	-0.017	-0.010	47.406	-0.001	-0.001	0.000	0.000	0.000	0.000
643	A	872	HOH	0	-0.006	-0.008	23.927	0.002	0.002	0.000	0.000	0.000	0.000
644	A	873	HOH	0	-0.035	-0.019	25.510	0.002	0.002	0.000	0.000	0.000	0.000
645	A	874	HOH	0	-0.005	-0.006	61.175	0.000	0.000	0.000	0.000	0.000	0.000
646	A	875	HOH	0	0.010	-0.010	39.450	0.001	0.001	0.000	0.000	0.000	0.000
647	A	876	HOH	0	0.009	0.003	63.960	0.000	0.000	0.000	0.000	0.000	0.000
648	A	877	HOH	0	-0.001	-0.007	32.223	-0.001	-0.001	0.000	0.000	0.000	0.000
649	A	878	HOH	0	0.031	0.018	36.868	0.001	0.001	0.000	0.000	0.000	0.000
650	A	879	HOH	0	-0.010	-0.016	17.304	0.008	0.008	0.000	0.000	0.000	0.000
651	A	881	HOH	0	0.035	0.014	45.497	0.001	0.001	0.000	0.000	0.000	0.000
652	A	883	HOH	0	-0.032	-0.035	30.441	0.002	0.002	0.000	0.000	0.000	0.000
653	A	884	HOH	0	-0.012	-0.012	30.237	-0.001	-0.001	0.000	0.000	0.000	0.000
654	A	886	HOH	0	0.001	-0.002	65.579	0.000	0.000	0.000	0.000	0.000	0.000
655	A	887	HOH	0	-0.020	-0.018	49.633	0.000	0.000	0.000	0.000	0.000	0.000
656	A	888	HOH	0	-0.016	-0.025	19.943	-0.002	-0.002	0.000	0.000	0.000	0.000
657	A	889	HOH	0	-0.012	-0.017	57.726	0.000	0.000	0.000	0.000	0.000	0.000
658	A	890	HOH	0	0.000	-0.013	41.760	0.000	0.000	0.000	0.000	0.000	0.000
659	A	891	HOH	0	-0.024	-0.023	35.575	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	892	HOH	0	-0.024	-0.023	53.117	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	893	HOH	0	0.006	-0.002	57.153	0.000	0.000	0.000	0.000	0.000	0.000
662	A	894	HOH	0	-0.008	-0.020	57.632	0.000	0.000	0.000	0.000	0.000	0.000
663	A	895	HOH	0	0.010	0.001	63.687	0.000	0.000	0.000	0.000	0.000	0.000
664	A	896	HOH	0	0.010	-0.012	35.216	0.001	0.001	0.000	0.000	0.000	0.000
665	A	897	HOH	0	-0.025	-0.022	65.768	0.000	0.000	0.000	0.000	0.000	0.000
666	A	899	HOH	0	-0.005	-0.006	22.910	-0.003	-0.003	0.000	0.000	0.000	0.000
667	A	900	HOH	0	-0.033	-0.034	36.214	0.001	0.001	0.000	0.000	0.000	0.000
668	A	901	HOH	0	-0.006	-0.013	25.324	0.003	0.003	0.000	0.000	0.000	0.000
669	A	903	HOH	0	-0.009	-0.017	34.253	0.001	0.001	0.000	0.000	0.000	0.000
670	A	904	HOH	0	-0.013	-0.023	54.499	0.000	0.000	0.000	0.000	0.000	0.000
671	A	905	HOH	0	-0.053	-0.048	52.966	0.000	0.000	0.000	0.000	0.000	0.000
672	A	906	HOH	0	-0.004	-0.008	43.276	0.000	0.000	0.000	0.000	0.000	0.000
673	A	907	HOH	0	0.001	0.004	39.451	-0.001	-0.001	0.000	0.000	0.000	0.000
674	A	908	HOH	0	-0.026	-0.034	28.009	0.003	0.003	0.000	0.000	0.000	0.000
675	A	909	HOH	0	-0.007	-0.015	47.791	0.000	0.000	0.000	0.000	0.000	0.000
676	A	910	HOH	0	-0.019	-0.012	38.809	0.000	0.000	0.000	0.000	0.000	0.000
677	A	911	HOH	0	-0.009	-0.028	29.657	-0.001	-0.001	0.000	0.000	0.000	0.000
678	A	912	HOH	0	0.020	0.009	38.462	0.001	0.001	0.000	0.000	0.000	0.000
679	A	913	HOH	0	0.003	-0.002	65.715	0.000	0.000	0.000	0.000	0.000	0.000
680	A	915	HOH	0	-0.008	-0.013	51.570	0.001	0.001	0.000	0.000	0.000	0.000
681	A	916	HOH	0	-0.049	-0.050	40.639	0.000	0.000	0.000	0.000	0.000	0.000
682	A	918	HOH	0	0.004	-0.014	69.786	0.000	0.000	0.000	0.000	0.000	0.000
683	A	919	HOH	0	-0.035	-0.029	48.095	0.000	0.000	0.000	0.000	0.000	0.000
684	A	920	HOH	0	-0.010	-0.016	68.850	0.000	0.000	0.000	0.000	0.000	0.000
685	A	922	HOH	0	-0.023	-0.033	24.164	0.004	0.004	0.000	0.000	0.000	0.000
686	A	923	HOH	0	-0.044	-0.031	36.985	0.000	0.000	0.000	0.000	0.000	0.000
687	A	924	HOH	0	-0.035	-0.036	24.319	0.000	0.000	0.000	0.000	0.000	0.000
688	A	925	HOH	0	-0.026	-0.026	21.748	0.001	0.001	0.000	0.000	0.000	0.000
689	A	926	HOH	0	-0.001	-0.001	61.506	0.000	0.000	0.000	0.000	0.000	0.000
690	A	928	HOH	0	-0.015	-0.026	63.342	0.000	0.000	0.000	0.000	0.000	0.000
691	A	929	HOH	0	-0.017	-0.023	39.930	0.001	0.001	0.000	0.000	0.000	0.000
692	A	930	HOH	0	-0.037	-0.036	40.158	0.000	0.000	0.000	0.000	0.000	0.000
693	A	933	HOH	0	-0.040	-0.041	54.009	0.000	0.000	0.000	0.000	0.000	0.000
694	A	934	HOH	0	-0.016	-0.022	55.325	0.000	0.000	0.000	0.000	0.000	0.000
695	A	935	HOH	0	0.017	0.003	40.402	0.000	0.000	0.000	0.000	0.000	0.000
696	A	936	HOH	0	-0.036	-0.024	47.342	0.001	0.001	0.000	0.000	0.000	0.000
697	A	937	HOH	0	-0.008	-0.015	63.377	0.000	0.000	0.000	0.000	0.000	0.000
698	A	938	HOH	0	0.017	0.010	52.012	0.000	0.000	0.000	0.000	0.000	0.000
699	A	939	HOH	0	-0.006	-0.013	32.499	0.000	0.000	0.000	0.000	0.000	0.000
700	A	940	HOH	0	-0.001	-0.015	26.517	-0.002	-0.002	0.000	0.000	0.000	0.000
701	A	942	HOH	0	-0.045	-0.039	39.899	0.000	0.000	0.000	0.000	0.000	0.000
702	A	943	HOH	0	0.006	-0.009	17.412	-0.005	-0.005	0.000	0.000	0.000	0.000
703	A	944	HOH	0	-0.018	-0.014	26.760	-0.004	-0.004	0.000	0.000	0.000	0.000
704	A	945	HOH	0	-0.016	-0.020	41.298	0.001	0.001	0.000	0.000	0.000	0.000
705	A	946	HOH	0	-0.033	-0.020	18.215	-0.008	-0.008	0.000	0.000	0.000	0.000
706	A	947	HOH	0	-0.020	-0.017	42.054	0.000	0.000	0.000	0.000	0.000	0.000
707	A	948	HOH	0	0.040	0.024	19.695	-0.005	-0.005	0.000	0.000	0.000	0.000
708	A	949	HOH	0	-0.026	-0.022	35.101	0.000	0.000	0.000	0.000	0.000	0.000
709	A	952	HOH	0	0.016	0.019	44.096	-0.001	-0.001	0.000	0.000	0.000	0.000
710	A	953	HOH	0	-0.006	-0.008	18.119	-0.007	-0.007	0.000	0.000	0.000	0.000
711	A	954	HOH	0	0.015	-0.001	43.062	0.000	0.000	0.000	0.000	0.000	0.000
712	A	955	HOH	0	0.015	0.009	41.569	-0.001	-0.001	0.000	0.000	0.000	0.000
713	A	957	HOH	0	0.015	0.001	45.916	0.000	0.000	0.000	0.000	0.000	0.000
714	A	958	HOH	0	0.037	0.015	24.400	0.000	0.000	0.000	0.000	0.000	0.000
715	A	959	HOH	0	-0.055	-0.038	66.575	0.000	0.000	0.000	0.000	0.000	0.000
716	A	960	HOH	0	-0.044	-0.037	43.971	-0.001	-0.001	0.000	0.000	0.000	0.000
717	A	961	HOH	0	0.014	0.000	44.384	0.000	0.000	0.000	0.000	0.000	0.000
718	A	962	HOH	0	-0.022	-0.021	41.916	-0.001	-0.001	0.000	0.000	0.000	0.000
719	A	963	HOH	0	0.028	0.020	53.588	0.000	0.000	0.000	0.000	0.000	0.000
720	A	964	HOH	0	0.017	-0.001	43.142	0.000	0.000	0.000	0.000	0.000	0.000
721	A	966	HOH	0	0.004	-0.002	34.278	0.001	0.001	0.000	0.000	0.000	0.000
722	A	968	HOH	0	0.014	0.008	19.149	-0.016	-0.016	0.000	0.000	0.000	0.000
723	A	970	HOH	0	-0.009	-0.005	21.330	-0.008	-0.008	0.000	0.000	0.000	0.000
724	A	971	HOH	0	0.025	0.016	19.810	0.005	0.005	0.000	0.000	0.000	0.000
725	A	972	HOH	0	-0.019	-0.013	53.166	0.000	0.000	0.000	0.000	0.000	0.000
726	A	973	HOH	0	-0.014	-0.017	39.485	0.001	0.001	0.000	0.000	0.000	0.000
727	A	974	HOH	0	0.016	0.003	57.618	0.000	0.000	0.000	0.000	0.000	0.000
728	A	975	HOH	0	-0.027	-0.021	25.914	-0.001	-0.001	0.000	0.000	0.000	0.000
729	A	977	HOH	0	-0.002	0.000	55.565	0.000	0.000	0.000	0.000	0.000	0.000
730	A	978	HOH	0	-0.033	-0.029	47.925	0.000	0.000	0.000	0.000	0.000	0.000
731	A	979	HOH	0	-0.039	-0.037	56.453	0.000	0.000	0.000	0.000	0.000	0.000
732	A	981	HOH	0	-0.012	-0.016	26.448	-0.003	-0.003	0.000	0.000	0.000	0.000
733	A	983	HOH	0	0.015	-0.011	24.655	-0.001	-0.001	0.000	0.000	0.000	0.000
734	A	984	HOH	0	-0.001	-0.002	64.838	0.000	0.000	0.000	0.000	0.000	0.000
735	A	985	HOH	0	-0.010	-0.018	26.029	0.003	0.003	0.000	0.000	0.000	0.000
736	A	986	HOH	0	-0.021	-0.017	41.539	-0.001	-0.001	0.000	0.000	0.000	0.000
737	A	987	HOH	0	0.041	0.016	24.326	0.000	0.000	0.000	0.000	0.000	0.000
738	A	988	HOH	0	0.038	0.020	64.401	0.000	0.000	0.000	0.000	0.000	0.000
739	A	989	HOH	0	-0.024	-0.026	62.614	0.000	0.000	0.000	0.000	0.000	0.000
740	A	992	HOH	0	0.024	0.009	30.245	-0.002	-0.002	0.000	0.000	0.000	0.000
741	A	994	HOH	0	-0.013	-0.018	41.590	0.000	0.000	0.000	0.000	0.000	0.000
742	A	995	HOH	0	-0.016	-0.023	38.194	0.001	0.001	0.000	0.000	0.000	0.000
743	A	996	HOH	0	0.040	0.027	59.908	0.000	0.000	0.000	0.000	0.000	0.000
744	A	997	HOH	0	-0.031	-0.031	23.247	-0.002	-0.002	0.000	0.000	0.000	0.000
745	A	998	HOH	0	-0.019	-0.021	31.631	0.001	0.001	0.000	0.000	0.000	0.000
746	A	999	HOH	0	0.022	0.009	47.454	0.000	0.000	0.000	0.000	0.000	0.000
747	A	1000	HOH	0	0.018	0.008	19.609	0.003	0.003	0.000	0.000	0.000	0.000
748	A	1001	HOH	0	-0.014	-0.009	43.360	0.000	0.000	0.000	0.000	0.000	0.000
749	A	1002	HOH	0	-0.021	-0.022	42.778	0.000	0.000	0.000	0.000	0.000	0.000
750	A	1004	HOH	0	-0.022	-0.023	22.714	0.001	0.001	0.000	0.000	0.000	0.000

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