FMO DATABASE

FMODB ID: Q824Y

Calculation Name: 5RM8-A-Xray89

Preferred Name:

Target Type:

Ligand Name: methyl (2~{s},4~{r})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate

ligand 3-letter code: GQJ

PDB ID: 5RM8

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	774
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13406599.30503
FMO2-HF: Nuclear repulsion	13162908.307375
FMO2-HF: Total energy	-243690.997655
FMO2-MP2: Total energy	-244383.994071

3D Structure

Snapshot

Ligand structure

GQJ

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.
-33.577	-35.530	17.318	-8.755	-6.610	0.001

Interactive mode: IFIE and PIEDA for fragment #701(A:926:HOH )

Summations of interaction energy for fragment #701(A:926:HOH )

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.
-33.577	-35.53	17.318	-8.755	-6.61	-0.00099999999999999

Interaction energy analysis for fragmet #701(A:926:HOH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.006

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].
1	A	1	ALA	0	0.025	0.035	31.380	0.004	0.004	0.000	0.000	0.000	0.000
2	A	2	VAL	0	-0.046	-0.032	32.322	-0.005	-0.005	0.000	0.000	0.000	0.000
3	A	3	GLY	0	0.047	0.015	29.733	0.003	0.003	0.000	0.000	0.000	0.000
4	A	4	ALA	0	0.013	0.012	28.502	-0.002	-0.002	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.810	-0.750	28.542	-0.043	-0.043	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.024	-0.013	24.982	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.010	-0.039	27.092	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.073	-0.102	29.806	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.010	-0.003	28.727	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.036	0.013	31.230	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.040	0.011	32.318	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.035	-0.019	33.726	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.024	-0.008	33.683	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.041	-0.016	34.335	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.931	0.982	28.576	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.074	0.005	29.264	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.038	-0.008	29.060	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.002	-0.007	29.948	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.067	-0.016	25.869	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.021	0.020	20.689	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.761	0.856	17.087	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.882	0.961	22.698	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.017	0.022	25.002	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.036	0.004	26.414	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.021	-0.010	29.300	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.051	-0.005	31.967	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.023	-0.014	35.146	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.867	0.925	37.750	0.031	0.031	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.047	0.006	33.261	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.039	-0.009	34.444	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.013	0.021	35.424	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.773	-0.890	36.513	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.811	0.913	30.676	0.018	0.018	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.010	-0.009	34.641	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.036	-0.015	36.719	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.029	-0.011	35.911	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.025	-0.010	32.121	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.018	0.014	33.135	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.029	-0.007	28.124	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.902	0.951	33.841	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.001	0.024	32.675	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.009	-0.003	33.801	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.026	-0.019	30.433	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.079	0.048	34.306	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.022	-0.015	34.550	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.041	0.032	36.174	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.001	-0.006	35.901	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.020	-0.004	37.428	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.058	0.026	39.696	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.767	-0.747	41.602	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.015	-0.014	44.087	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.012	0.000	46.603	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.046	0.007	48.138	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.025	-0.006	47.226	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.086	-0.046	47.193	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.850	-0.913	42.746	0.030	0.030	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.029	0.014	42.612	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.016	-0.033	38.369	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.812	-0.874	39.261	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.056	0.007	38.612	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.053	-0.064	41.049	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.089	-0.031	43.533	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.022	-0.002	41.913	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.016	-0.023	45.809	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.001	0.002	46.305	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.008	-0.015	48.625	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.016	0.013	51.367	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.012	-0.021	47.860	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.004	0.008	46.629	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.026	-0.023	41.397	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.066	0.020	46.347	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.093	-0.097	47.287	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.999	0.976	48.614	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.010	-0.009	51.540	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.879	0.917	49.835	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.917	1.007	51.550	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.048	0.060	52.810	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.010	0.006	55.956	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.003	0.000	56.159	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.047	-0.044	51.944	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.010	0.012	49.435	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.008	0.007	48.028	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.008	-0.002	42.459	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.045	-0.012	42.047	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.046	0.010	44.266	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.014	0.011	46.058	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.008	0.022	43.389	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.024	-0.035	41.246	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.042	0.031	38.670	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.052	0.011	40.673	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.103	0.033	39.563	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.046	-0.014	38.650	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.003	-0.012	36.772	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.864	0.933	40.132	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.016	0.039	42.262	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.032	0.004	31.159	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.013	-0.011	31.755	0.004	0.004	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.039	0.010	31.990	0.004	0.004	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.848	-0.921	28.200	-0.098	-0.098	0.000	0.000	0.000	0.000
100	A	106	PHE	0	-0.004	-0.009	26.399	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.027	0.009	27.940	0.009	0.009	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.038	0.034	28.443	0.007	0.007	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.017	0.017	22.537	0.001	0.001	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.019	-0.009	24.189	0.008	0.008	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.019	-0.021	26.295	0.012	0.012	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.023	0.052	23.145	0.002	0.002	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.741	-0.807	23.867	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.020	-0.022	19.255	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.019	0.003	20.273	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.028	0.000	22.641	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.059	0.024	22.377	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.028	0.009	23.297	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.771	-0.863	22.285	-0.094	-0.094	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.012	-0.025	16.431	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	121	ILE	0	0.014	0.026	20.853	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.027	0.040	23.693	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.017	-0.011	19.636	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.009	-0.023	18.303	-0.056	-0.056	0.000	0.000	0.000	0.000
119	A	125	THR	0	-0.025	-0.021	21.734	0.000	0.000	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.029	0.026	23.622	0.010	0.010	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.021	0.002	25.292	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.675	-0.814	20.181	-0.279	-0.279	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.893	0.941	21.739	0.075	0.075	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.000	-0.002	22.444	0.007	0.007	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.853	0.949	19.184	0.263	0.263	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.001	0.010	16.983	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.025	0.008	18.207	0.015	0.015	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.015	0.005	19.937	0.020	0.020	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.039	0.021	14.508	0.009	0.009	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.756	-0.865	14.964	0.003	0.003	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.017	-0.026	16.423	0.054	0.054	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.051	0.023	14.890	0.033	0.033	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.922	0.974	7.270	0.189	0.189	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.008	-0.004	14.033	0.078	0.078	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.001	-0.003	16.574	0.035	0.035	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.779	-0.838	12.841	-0.167	-0.167	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.762	-0.841	10.988	0.704	0.704	0.000	0.000	0.000	0.000
138	A	144	THR	0	0.022	0.005	14.937	0.005	0.005	0.000	0.000	0.000	0.000
139	A	145	PHE	0	-0.004	0.009	17.342	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.779	0.891	10.519	-0.769	-0.769	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.012	-0.002	16.844	0.005	0.005	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.071	-0.033	19.957	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	149	TYR	0	0.000	-0.002	17.014	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.013	-0.003	21.423	0.013	0.013	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.013	-0.019	22.154	0.016	0.016	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.028	-0.003	21.395	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.006	-0.014	23.163	0.024	0.024	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.001	0.011	24.499	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.831	0.897	26.826	-0.103	-0.103	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.849	-0.921	29.620	0.087	0.087	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.016	-0.011	27.254	0.007	0.007	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.033	0.003	29.146	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.018	-0.013	28.205	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.807	-0.870	25.931	0.138	0.138	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.820	0.886	23.347	-0.090	-0.090	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.868	-0.931	24.244	0.082	0.082	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.052	-0.016	22.880	0.006	0.006	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.052	0.033	26.719	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.016	-0.012	22.014	0.008	0.008	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.002	0.001	26.658	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.016	-0.020	20.408	0.016	0.016	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.777	-0.860	25.729	0.157	0.157	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.013	0.002	27.913	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	170	GLY	0	0.003	-0.003	30.531	0.003	0.003	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.876	0.943	24.367	-0.158	-0.158	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.026	-0.004	23.337	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.964	0.974	22.784	-0.067	-0.067	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.000	0.017	17.339	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.043	-0.020	16.879	0.001	0.001	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.006	-0.002	17.062	0.015	0.015	0.000	0.000	0.000	0.000
171	A	177	ASN	0	-0.017	-0.022	14.521	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.832	0.884	11.548	0.124	0.124	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.029	-0.014	10.050	0.053	0.053	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.014	0.001	10.669	0.021	0.021	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.027	-0.005	8.151	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	182	PHE	0	0.007	0.006	11.211	0.067	0.067	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.018	0.004	12.473	0.111	0.111	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.048	0.025	14.784	-0.080	-0.080	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.135	-0.074	16.142	0.052	0.052	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.083	0.070	20.929	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.068	0.016	22.742	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.074	-0.064	17.672	0.027	0.027	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.023	0.022	18.006	0.043	0.043	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.059	0.036	14.964	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.928	-0.973	8.844	2.084	2.084	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.020	0.037	13.173	-0.094	-0.094	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.033	-0.008	11.560	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.021	0.009	14.725	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.765	-0.853	16.650	0.000	0.000	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.846	0.924	20.044	-0.046	-0.046	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.029	0.023	23.076	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.007	-0.007	33.994	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.053	-0.039	30.543	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.034	0.032	28.949	0.008	0.008	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.029	-0.009	22.791	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.028	0.013	20.566	0.005	0.005	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.035	-0.035	19.958	0.020	0.020	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.829	0.889	14.894	-0.183	-0.183	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.049	0.011	15.667	0.056	0.056	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.049	-0.028	11.059	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.017	0.011	14.307	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	216	THR	0	-0.006	-0.012	17.075	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.005	-0.008	20.458	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.951	0.971	22.770	-0.170	-0.170	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.019	0.000	22.002	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	220	ASN	0	0.028	0.020	25.297	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	221	VAL	0	-0.025	-0.020	26.642	0.008	0.008	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.010	-0.001	28.613	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.828	-0.909	24.045	0.251	0.251	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.033	-0.030	21.473	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.005	-0.006	17.804	0.037	0.037	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.022	-0.001	17.463	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.029	-0.011	13.505	0.076	0.076	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.040	-0.006	12.183	-0.096	-0.096	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.065	-0.053	11.743	0.143	0.143	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.001	0.007	8.736	-0.126	-0.126	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.027	0.004	11.807	-0.154	-0.154	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.047	-0.005	12.259	0.056	0.056	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.024	0.008	12.894	-0.070	-0.070	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.030	0.023	14.680	-0.041	-0.041	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.080	-0.019	12.840	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.032	-0.030	16.625	0.009	0.009	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.030	0.032	16.392	0.004	0.004	0.000	0.000	0.000	0.000
224	A	238	PRO	0	-0.002	0.026	17.543	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.043	-0.040	15.967	-0.046	-0.046	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.004	0.008	16.432	-0.067	-0.067	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.031	0.031	19.302	0.037	0.037	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.018	-0.018	21.529	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.031	0.005	24.744	0.000	0.000	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.804	-0.855	26.344	-0.142	-0.142	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.006	0.008	28.398	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.071	-0.062	27.583	0.006	0.006	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.062	0.026	32.833	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.905	0.937	34.639	0.111	0.111	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.005	0.010	29.948	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	250	THR	0	0.016	0.014	29.663	0.012	0.012	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.025	-0.003	28.615	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	252	LEU	0	-0.002	0.009	24.832	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	253	TYR	0	0.001	-0.011	28.927	0.006	0.006	0.000	0.000	0.000	0.000
240	A	254	PRO	0	-0.002	0.004	30.759	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.010	0.011	31.443	0.008	0.008	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.012	-0.009	33.736	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.018	-0.010	36.570	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	258	ILE	0	0.007	0.008	29.773	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.021	0.007	31.224	0.003	0.003	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.802	-0.905	32.623	-0.106	-0.106	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.772	-0.833	29.263	-0.145	-0.145	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.051	-0.023	25.097	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.091	0.037	29.808	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.036	-0.024	30.563	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.049	-0.029	26.206	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.072	0.047	28.851	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	267	ALA	0	-0.010	-0.004	30.999	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.025	-0.028	26.782	0.009	0.009	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.033	0.014	24.220	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	270	GLN	0	0.001	0.023	27.457	0.004	0.004	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.888	0.949	27.972	0.203	0.203	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.014	0.000	23.161	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.057	0.029	25.596	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.083	-0.036	27.855	0.014	0.014	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.009	-0.003	25.974	0.021	0.021	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.855	0.950	23.131	0.168	0.168	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.009	-0.018	20.419	-0.023	-0.023	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.007	0.006	21.314	0.022	0.022	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.014	-0.018	20.153	-0.037	-0.037	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.009	-0.003	20.230	0.035	0.035	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.005	-0.007	20.218	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.016	-0.013	20.810	0.035	0.035	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.005	0.028	20.738	-0.039	-0.039	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.002	0.010	20.827	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.052	0.029	21.679	0.026	0.026	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.044	-0.030	23.312	0.018	0.018	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.033	0.023	23.224	0.015	0.015	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.859	0.950	17.372	0.477	0.477	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.080	0.029	17.880	0.013	0.013	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.033	-0.012	19.134	0.000	0.000	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.004	0.000	21.023	0.015	0.015	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.019	-0.006	17.540	0.012	0.012	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.018	0.000	17.837	0.010	0.010	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.071	0.029	21.168	0.022	0.022	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.036	-0.006	20.743	0.019	0.019	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.017	-0.009	21.681	0.012	0.012	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.020	-0.003	23.697	0.020	0.020	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.021	-0.015	26.792	0.015	0.015	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.006	-0.034	25.411	0.016	0.016	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.042	0.044	26.077	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.038	0.025	27.285	0.000	0.000	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.049	-0.005	23.876	0.004	0.004	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.847	0.930	17.809	0.133	0.133	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.039	-0.021	17.342	-0.017	-0.017	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.006	0.013	12.672	0.007	0.007	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.022	-0.031	13.285	-0.046	-0.046	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.011	-0.023	7.982	-0.139	-0.139	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.028	0.011	7.569	0.279	0.279	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.042	0.007	4.504	-0.494	-0.458	-0.001	-0.004	-0.031	0.000
296	A	310	SER	0	0.010	0.000	3.112	-6.767	-5.594	0.088	-0.765	-0.496	-0.006
297	A	311	HIS	0	0.073	0.027	4.151	-0.920	-0.779	0.000	-0.039	-0.102	0.000
298	A	312	ALA	0	0.065	0.049	6.600	0.153	0.153	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.006	0.012	8.547	0.199	0.199	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.054	0.030	7.181	0.180	0.180	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.731	-0.861	9.895	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.018	0.005	12.356	0.078	0.078	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.055	-0.022	12.063	0.074	0.074	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.046	-0.016	12.935	0.068	0.068	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.887	-0.955	15.785	-0.100	-0.100	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.764	0.909	18.148	0.263	0.263	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.025	-0.001	18.381	0.022	0.022	0.000	0.000	0.000	0.000
308	A	322	LEU	0	0.003	0.014	19.961	0.025	0.025	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.878	0.965	21.712	0.149	0.149	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.119	-0.088	23.483	0.004	0.004	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.020	0.016	20.511	0.005	0.005	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.006	-0.002	24.199	0.008	0.008	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.093	0.044	22.196	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.852	-0.908	22.331	-0.052	-0.052	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.850	0.931	22.967	0.079	0.079	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.045	0.002	18.419	-0.032	-0.032	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.013	-0.011	16.414	0.045	0.045	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.848	0.910	7.769	-0.066	-0.066	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.010	-0.010	10.203	0.090	0.090	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.026	0.013	9.179	0.008	0.008	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.043	-0.012	5.956	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.067	0.013	9.248	0.041	0.041	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.926	0.977	9.481	-1.024	-1.024	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.022	0.001	8.607	0.563	0.563	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.912	0.976	2.163	-13.596	-13.830	2.917	-1.228	-1.455	0.021
326	A	340	VAL	0	-0.006	-0.017	7.343	-0.304	-0.304	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.941	-0.959	9.998	0.303	0.303	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.062	-0.030	9.687	-0.027	-0.027	0.000	0.000	0.000	0.000
329	A	343	PHE	0	-0.020	-0.022	11.817	0.005	0.005	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.822	-0.892	14.308	0.152	0.152	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.844	0.917	17.244	-0.030	-0.030	0.000	0.000	0.000	0.000
332	A	346	PHE	0	0.003	0.002	15.850	-0.020	-0.020	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.903	0.946	18.285	0.008	0.008	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.035	0.020	14.026	-0.024	-0.024	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.058	-0.025	12.870	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.023	-0.023	15.361	0.012	0.012	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.032	-0.015	15.698	-0.030	-0.030	0.000	0.000	0.000	0.000
338	A	352	LEU	0	0.002	-0.002	16.884	-0.039	-0.039	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.738	-0.782	19.067	-0.020	-0.020	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.056	-0.045	19.614	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.021	-0.035	18.334	-0.026	-0.026	0.000	0.000	0.000	0.000
342	A	356	VAL	0	-0.007	0.004	12.923	0.027	0.027	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.039	0.011	12.189	-0.094	-0.094	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.023	-0.013	7.379	0.292	0.292	0.000	0.000	0.000	0.000
345	A	359	THR	0	-0.010	0.005	3.052	0.029	0.337	0.017	-0.133	-0.192	0.000
346	A	360	VAL	0	0.049	0.019	4.740	0.439	0.487	-0.001	-0.006	-0.041	0.000
347	A	361	ASN	0	-0.027	-0.019	2.084	-4.542	-4.702	4.977	-2.574	-2.242	0.027
348	A	362	ALA	0	-0.064	-0.026	4.392	1.097	1.137	-0.001	-0.005	-0.034	0.000
349	A	363	LEU	0	0.000	0.013	6.599	0.094	0.094	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.032	0.017	9.168	0.130	0.130	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.868	-0.914	12.641	-0.123	-0.123	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.026	-0.012	14.977	0.027	0.027	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.013	0.014	17.458	-0.026	-0.026	0.000	0.000	0.000	0.000
354	A	368	ALA	0	-0.001	0.006	17.848	0.000	0.000	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.752	-0.841	19.933	-0.143	-0.143	0.000	0.000	0.000	0.000
356	A	370	ILE	0	-0.006	-0.027	19.348	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.020	0.030	13.973	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.014	-0.006	15.231	0.015	0.015	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.015	-0.006	8.976	-0.094	-0.094	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.718	-0.811	11.739	-0.642	-0.642	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.736	-0.795	9.881	-1.551	-1.551	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.022	0.008	11.366	-0.183	-0.183	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.024	0.016	13.453	-0.017	-0.017	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.043	-0.001	8.561	0.143	0.143	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.031	0.003	9.066	-0.296	-0.296	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.009	-0.001	9.427	0.350	0.350	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.044	-0.025	11.656	-0.102	-0.102	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.005	-0.015	9.273	0.060	0.060	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.807	-0.856	6.492	-1.966	-1.966	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.047	-0.007	9.173	0.023	0.023	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.036	0.024	12.502	0.063	0.063	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.023	-0.016	8.191	0.073	0.073	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.010	0.002	9.562	0.062	0.062	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.035	-0.008	11.748	0.073	0.073	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.003	0.007	13.927	0.059	0.059	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.813	0.906	7.925	0.005	0.005	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.019	0.016	12.119	0.031	0.031	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.847	0.942	15.603	0.159	0.159	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.013	-0.005	18.419	0.015	0.015	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.755	0.875	20.388	0.146	0.146	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.786	0.881	22.018	0.212	0.212	0.000	0.000	0.000	0.000
382	A	396	TYR	0	0.013	0.004	16.249	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	397	VAL	0	-0.001	-0.005	17.780	0.025	0.025	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.011	-0.006	14.349	-0.042	-0.042	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.022	0.000	15.650	0.072	0.072	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.036	0.011	15.165	-0.125	-0.125	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.703	-0.825	16.922	-0.283	-0.283	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.034	0.023	18.057	-0.040	-0.040	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.028	0.025	19.673	0.015	0.015	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.088	-0.055	16.880	0.005	0.005	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.010	0.009	14.792	0.021	0.021	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.014	0.029	13.665	-0.105	-0.105	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.023	0.004	9.217	-0.012	-0.012	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.047	-0.022	9.582	0.146	0.146	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.828	0.926	11.754	0.541	0.541	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.007	-0.011	12.402	0.014	0.014	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.007	0.008	15.099	0.031	0.031	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.077	-0.006	17.700	0.013	0.013	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.004	-0.003	19.704	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.835	0.940	22.652	0.052	0.052	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.083	0.035	24.778	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.015	0.008	22.840	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	417	LEU	0	0.002	0.003	17.194	0.010	0.010	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.790	-0.882	20.847	-0.242	-0.242	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.051	0.009	19.951	-0.020	-0.020	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.850	-0.881	20.184	-0.240	-0.240	0.000	0.000	0.000	0.000
407	A	421	TYR	0	-0.001	-0.016	20.741	0.009	0.009	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.030	0.015	15.659	-0.021	-0.021	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.033	0.011	13.645	0.025	0.025	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.042	-0.002	16.686	0.049	0.049	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.012	0.019	16.182	0.037	0.037	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.087	-0.038	16.587	0.023	0.023	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.896	0.940	19.507	0.262	0.262	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.028	0.010	21.889	0.030	0.030	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.008	-0.006	19.062	0.014	0.014	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.831	0.910	22.714	0.278	0.278	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.031	-0.016	25.406	0.021	0.021	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.021	-0.007	26.283	0.015	0.015	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.025	0.039	27.348	0.010	0.010	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.044	-0.019	23.751	-0.010	-0.010	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.806	-0.868	24.662	-0.239	-0.239	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.029	-0.003	23.445	0.026	0.026	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.038	0.014	24.968	-0.025	-0.025	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.055	-0.011	22.978	0.020	0.020	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.075	0.023	26.624	-0.006	-0.006	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.043	-0.018	29.046	0.014	0.014	0.000	0.000	0.000	0.000
427	A	441	CYS	0	0.001	0.000	25.988	-0.009	-0.009	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.942	0.953	27.428	0.172	0.172	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.788	0.897	19.897	0.295	0.295	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.047	-0.009	26.435	0.004	0.004	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.058	0.068	28.833	0.002	0.002	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.057	0.003	31.897	-0.007	-0.007	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.741	-0.863	33.844	-0.106	-0.106	0.000	0.000	0.000	0.000
434	A	448	ILE	0	-0.008	0.003	27.569	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.031	-0.019	29.170	-0.011	-0.011	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.801	-0.895	30.588	-0.127	-0.127	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.043	-0.009	30.376	0.002	0.002	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.025	0.011	25.990	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.039	-0.025	28.663	-0.010	-0.010	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.029	0.026	30.569	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.052	-0.009	27.189	0.000	0.000	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.039	-0.027	24.649	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.055	-0.050	22.413	-0.012	-0.012	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.816	-0.904	28.657	-0.144	-0.144	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.020	-0.009	32.222	0.009	0.009	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.854	0.926	30.741	0.156	0.156	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.046	-0.002	26.735	-0.006	-0.006	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.889	0.945	30.407	0.147	0.147	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.009	0.007	31.349	-0.012	-0.012	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.008	0.013	31.978	0.005	0.005	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.857	0.930	29.573	0.149	0.149	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.735	-0.855	34.320	-0.089	-0.089	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.828	0.912	35.710	0.095	0.095	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.043	-0.031	33.947	0.004	0.004	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.009	0.020	36.634	0.006	0.006	0.000	0.000	0.000	0.000
456	A	470	GLN	0	0.012	0.032	35.051	0.008	0.008	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.046	0.013	33.233	-0.008	-0.008	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.058	0.024	34.125	0.004	0.004	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.806	0.906	33.836	0.082	0.082	0.000	0.000	0.000	0.000
460	A	474	MET	0	-0.003	0.001	34.949	0.006	0.006	0.000	0.000	0.000	0.000
461	A	475	PHE	0	-0.017	0.003	35.440	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.041	0.005	35.951	0.006	0.006	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.874	0.926	35.232	0.063	0.063	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.027	0.042	34.950	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	479	VAL	0	-0.004	-0.008	35.323	0.002	0.002	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.014	0.020	30.425	0.000	0.000	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.009	0.000	31.573	0.006	0.006	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.015	-0.006	27.435	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.823	-0.874	24.396	0.036	0.036	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.034	0.006	24.658	0.001	0.001	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.010	0.005	23.362	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.042	-0.026	21.798	-0.021	-0.021	0.000	0.000	0.000	0.000
473	A	487	ALA	0	-0.008	-0.006	23.627	0.011	0.011	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.029	-0.018	25.955	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	489	ASN	0	0.001	-0.030	28.658	0.005	0.005	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.945	0.959	31.413	0.003	0.003	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.013	0.015	33.460	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.038	0.012	30.839	-0.004	-0.004	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.016	0.000	28.798	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.029	-0.012	32.600	0.002	0.002	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.046	0.025	35.755	0.001	0.001	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.004	0.000	31.101	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.905	0.941	34.359	0.023	0.023	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.798	-0.872	36.178	-0.025	-0.025	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.032	0.018	34.794	0.001	0.001	0.000	0.000	0.000	0.000
486	A	500	LEU	0	-0.002	-0.014	32.492	0.000	0.000	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.077	-0.036	36.825	0.002	0.002	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.880	0.918	40.313	0.034	0.034	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.042	0.013	37.698	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.065	0.034	37.097	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.003	0.004	36.432	0.000	0.000	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.026	-0.024	31.379	-0.005	-0.005	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.927	0.965	31.971	0.028	0.028	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.883	0.961	29.883	0.082	0.082	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.029	-0.004	28.165	-0.009	-0.009	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.012	-0.003	21.560	0.009	0.009	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.004	-0.001	24.383	-0.006	-0.006	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.019	-0.028	20.647	-0.009	-0.009	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.014	-0.006	21.877	0.012	0.012	0.000	0.000	0.000	0.000
500	A	514	PRO	0	0.000	-0.008	20.677	-0.017	-0.017	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.035	0.030	20.381	-0.009	-0.009	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.096	0.038	16.562	0.016	0.016	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.027	0.045	20.399	0.008	0.008	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.084	0.046	23.828	0.017	0.017	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.026	-0.006	19.831	0.005	0.005	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.010	0.013	23.167	0.006	0.006	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.003	-0.008	24.559	0.007	0.007	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.012	0.002	26.472	0.004	0.004	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.017	0.008	24.694	0.004	0.004	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.942	0.969	26.831	-0.009	-0.009	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.062	-0.036	29.818	0.002	0.002	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.036	-0.010	29.292	0.000	0.000	0.000	0.000	0.000	0.000
513	A	527	GLY	0	0.002	0.019	29.404	0.000	0.000	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.034	0.001	27.382	0.001	0.001	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.005	0.012	22.700	0.005	0.005	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.029	0.005	20.637	-0.018	-0.018	0.000	0.000	0.000	0.000
517	A	531	GLN	0	-0.025	-0.019	16.785	-0.030	-0.030	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.002	0.032	15.512	-0.004	-0.004	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.036	0.015	17.397	-0.027	-0.027	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.716	-0.799	13.411	-0.392	-0.392	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.007	-0.004	12.606	-0.078	-0.078	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.017	-0.003	13.639	-0.002	-0.002	0.000	0.000	0.000	0.000
523	A	537	GLN	0	-0.005	-0.004	12.530	0.111	0.111	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.025	0.019	13.828	-0.061	-0.061	0.000	0.000	0.000	0.000
525	A	539	SER	0	0.000	0.020	15.475	0.014	0.014	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.803	-0.868	17.698	-0.220	-0.220	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.021	-0.018	18.120	0.004	0.004	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.828	-0.888	24.230	-0.115	-0.115	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.026	-0.036	27.816	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.008	0.006	24.383	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.025	0.012	26.772	0.006	0.006	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.042	0.007	23.515	-0.005	-0.005	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.014	0.026	26.771	0.011	0.011	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.087	0.022	26.692	0.002	0.002	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.055	-0.026	26.628	-0.003	-0.003	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.051	0.029	27.453	0.009	0.009	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.823	-0.836	29.143	-0.080	-0.080	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.022	0.011	25.462	0.001	0.001	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.081	0.026	25.726	-0.007	-0.007	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.022	-0.002	18.494	-0.027	-0.027	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.023	-0.037	22.725	-0.021	-0.021	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.007	0.023	24.840	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.077	0.075	21.044	-0.029	-0.029	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.066	0.024	23.818	-0.009	-0.009	0.000	0.000	0.000	0.000
545	A	559	ASN	0	-0.012	0.005	19.250	0.036	0.036	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.792	0.870	16.705	0.277	0.277	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.033	0.000	20.644	0.002	0.002	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.015	-0.015	21.863	0.025	0.025	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.028	0.012	17.305	0.002	0.002	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.012	0.000	20.559	0.008	0.008	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.025	0.000	22.377	0.010	0.010	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.015	-0.023	22.451	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.827	0.905	18.310	0.326	0.326	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.027	0.020	22.624	0.006	0.006	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.836	0.914	24.665	0.144	0.144	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.022	-0.015	28.104	0.005	0.005	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.058	0.039	30.640	0.004	0.004	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.040	-0.026	26.971	-0.008	-0.008	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.023	0.039	30.291	0.006	0.006	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.054	-0.016	28.503	-0.008	-0.008	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.003	0.008	30.787	0.006	0.006	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.047	-0.016	29.744	-0.008	-0.008	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.045	0.009	30.688	0.010	0.010	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.754	-0.844	31.456	-0.101	-0.101	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.839	0.924	33.331	0.066	0.066	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.711	-0.829	32.880	-0.119	-0.119	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.025	-0.025	28.206	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	582	TYR	0	-0.029	-0.013	32.299	-0.003	-0.003	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.783	-0.871	34.689	-0.077	-0.077	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.795	0.916	32.092	0.128	0.128	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.027	0.012	30.272	-0.005	-0.005	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.002	0.025	33.962	0.014	0.014	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.027	-0.036	30.155	-0.003	-0.003	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.054	0.029	36.561	0.004	0.004	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.009	-0.007	38.499	-0.002	-0.002	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.030	-0.018	37.699	0.003	0.003	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.929	-0.964	40.907	-0.046	-0.046	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.962	-0.978	41.099	-0.043	-0.043	0.000	0.000	0.000	0.000
579	A	802	HOH	0	0.004	-0.015	37.346	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	803	HOH	0	-0.028	-0.041	17.595	0.002	0.002	0.000	0.000	0.000	0.000
581	A	804	HOH	0	-0.019	-0.020	14.093	-0.017	-0.017	0.000	0.000	0.000	0.000
582	A	805	HOH	0	0.018	0.005	18.823	-0.006	-0.006	0.000	0.000	0.000	0.000
583	A	806	HOH	0	-0.022	-0.024	23.865	-0.003	-0.003	0.000	0.000	0.000	0.000
584	A	807	HOH	0	-0.029	-0.028	11.047	-0.030	-0.030	0.000	0.000	0.000	0.000
585	A	808	HOH	0	-0.028	-0.026	32.127	0.000	0.000	0.000	0.000	0.000	0.000
586	A	809	HOH	0	-0.008	-0.018	30.590	0.004	0.004	0.000	0.000	0.000	0.000
587	A	810	HOH	0	-0.034	-0.038	20.628	0.010	0.010	0.000	0.000	0.000	0.000
588	A	811	HOH	0	-0.035	-0.033	23.724	-0.003	-0.003	0.000	0.000	0.000	0.000
589	A	812	HOH	0	-0.015	-0.021	12.914	0.044	0.044	0.000	0.000	0.000	0.000
590	A	813	HOH	0	-0.047	-0.057	5.742	0.291	0.291	0.000	0.000	0.000	0.000
591	A	814	HOH	0	-0.026	-0.037	38.421	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	815	HOH	0	-0.028	-0.028	30.602	0.004	0.004	0.000	0.000	0.000	0.000
593	A	816	HOH	0	-0.042	-0.034	10.924	-0.074	-0.074	0.000	0.000	0.000	0.000
594	A	817	HOH	0	-0.014	-0.016	32.816	0.000	0.000	0.000	0.000	0.000	0.000
595	A	818	HOH	0	0.003	-0.007	15.907	0.034	0.034	0.000	0.000	0.000	0.000
596	A	819	HOH	0	0.009	0.012	20.388	-0.016	-0.016	0.000	0.000	0.000	0.000
597	A	820	HOH	0	0.009	-0.002	34.806	-0.003	-0.003	0.000	0.000	0.000	0.000
598	A	821	HOH	0	0.008	0.019	15.319	0.019	0.019	0.000	0.000	0.000	0.000
599	A	822	HOH	0	0.009	0.000	21.005	-0.008	-0.008	0.000	0.000	0.000	0.000
600	A	823	HOH	0	-0.040	-0.044	31.081	-0.003	-0.003	0.000	0.000	0.000	0.000
601	A	824	HOH	0	-0.035	-0.034	26.708	-0.003	-0.003	0.000	0.000	0.000	0.000
602	A	825	HOH	0	-0.031	-0.016	18.189	-0.018	-0.018	0.000	0.000	0.000	0.000
603	A	826	HOH	0	0.003	-0.007	22.423	0.009	0.009	0.000	0.000	0.000	0.000
604	A	827	HOH	0	-0.016	-0.027	14.551	0.015	0.015	0.000	0.000	0.000	0.000
605	A	828	HOH	0	0.006	-0.009	14.854	-0.006	-0.006	0.000	0.000	0.000	0.000
606	A	829	HOH	0	-0.006	-0.005	19.214	-0.007	-0.007	0.000	0.000	0.000	0.000
607	A	830	HOH	0	0.025	0.005	40.114	-0.002	-0.002	0.000	0.000	0.000	0.000
608	A	831	HOH	0	-0.033	-0.039	7.739	-0.290	-0.290	0.000	0.000	0.000	0.000
609	A	832	HOH	0	-0.039	-0.037	8.687	-0.138	-0.138	0.000	0.000	0.000	0.000
610	A	833	HOH	0	-0.005	-0.016	33.457	0.001	0.001	0.000	0.000	0.000	0.000
611	A	834	HOH	0	-0.024	-0.036	14.698	0.001	0.001	0.000	0.000	0.000	0.000
612	A	835	HOH	0	-0.017	-0.025	24.328	0.002	0.002	0.000	0.000	0.000	0.000
613	A	836	HOH	0	-0.026	-0.035	17.524	-0.006	-0.006	0.000	0.000	0.000	0.000
614	A	837	HOH	0	0.001	-0.009	15.504	-0.003	-0.003	0.000	0.000	0.000	0.000
615	A	838	HOH	0	-0.003	-0.013	6.699	-0.028	-0.028	0.000	0.000	0.000	0.000
616	A	839	HOH	0	0.005	-0.001	23.316	-0.003	-0.003	0.000	0.000	0.000	0.000
617	A	840	HOH	0	0.005	-0.016	17.798	0.020	0.020	0.000	0.000	0.000	0.000
618	A	841	HOH	0	-0.004	-0.020	12.626	0.039	0.039	0.000	0.000	0.000	0.000
619	A	842	HOH	0	-0.034	-0.039	23.811	-0.005	-0.005	0.000	0.000	0.000	0.000
620	A	843	HOH	0	-0.015	-0.010	23.702	-0.010	-0.010	0.000	0.000	0.000	0.000
621	A	844	HOH	0	-0.016	-0.036	12.220	-0.035	-0.035	0.000	0.000	0.000	0.000
622	A	845	HOH	0	-0.007	0.002	12.771	-0.030	-0.030	0.000	0.000	0.000	0.000
623	A	846	HOH	0	0.006	-0.001	25.652	-0.008	-0.008	0.000	0.000	0.000	0.000
624	A	847	HOH	0	-0.026	-0.022	37.632	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	848	HOH	0	-0.048	-0.041	37.301	0.002	0.002	0.000	0.000	0.000	0.000
626	A	849	HOH	0	-0.009	-0.008	27.758	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	850	HOH	0	-0.021	-0.021	46.742	0.000	0.000	0.000	0.000	0.000	0.000
628	A	851	HOH	0	-0.007	-0.011	26.535	-0.002	-0.002	0.000	0.000	0.000	0.000
629	A	852	HOH	0	-0.018	-0.024	1.838	-7.275	-10.696	9.322	-3.936	-1.965	-0.043
630	A	853	HOH	0	-0.034	-0.030	54.597	0.000	0.000	0.000	0.000	0.000	0.000
631	A	854	HOH	0	-0.016	-0.028	39.989	-0.001	-0.001	0.000	0.000	0.000	0.000
632	A	855	HOH	0	-0.026	-0.020	34.911	-0.002	-0.002	0.000	0.000	0.000	0.000
633	A	856	HOH	0	-0.027	-0.016	31.203	-0.002	-0.002	0.000	0.000	0.000	0.000
634	A	857	HOH	0	-0.003	-0.009	23.426	0.005	0.005	0.000	0.000	0.000	0.000
635	A	858	HOH	0	-0.046	-0.037	30.058	-0.001	-0.001	0.000	0.000	0.000	0.000
636	A	859	HOH	0	0.011	0.000	23.920	0.000	0.000	0.000	0.000	0.000	0.000
637	A	860	HOH	0	0.000	-0.004	13.224	-0.045	-0.045	0.000	0.000	0.000	0.000
638	A	861	HOH	0	-0.036	-0.022	21.256	0.002	0.002	0.000	0.000	0.000	0.000
639	A	862	HOH	0	-0.040	-0.031	13.356	-0.020	-0.020	0.000	0.000	0.000	0.000
640	A	863	HOH	0	-0.016	-0.025	27.246	-0.003	-0.003	0.000	0.000	0.000	0.000
641	A	864	HOH	0	0.004	0.008	15.760	-0.009	-0.009	0.000	0.000	0.000	0.000
642	A	865	HOH	0	0.014	0.014	27.477	0.005	0.005	0.000	0.000	0.000	0.000
643	A	866	HOH	0	0.009	0.003	14.619	-0.013	-0.013	0.000	0.000	0.000	0.000
644	A	867	HOH	0	0.017	-0.008	9.008	-0.253	-0.253	0.000	0.000	0.000	0.000
645	A	868	HOH	0	-0.067	-0.054	17.134	0.014	0.014	0.000	0.000	0.000	0.000
646	A	869	HOH	0	0.000	-0.008	17.393	-0.002	-0.002	0.000	0.000	0.000	0.000
647	A	870	HOH	0	-0.019	-0.018	36.652	-0.002	-0.002	0.000	0.000	0.000	0.000
648	A	871	HOH	0	-0.010	-0.006	38.191	0.000	0.000	0.000	0.000	0.000	0.000
649	A	872	HOH	0	0.009	0.004	35.049	-0.001	-0.001	0.000	0.000	0.000	0.000
650	A	873	HOH	0	0.014	0.004	34.682	0.000	0.000	0.000	0.000	0.000	0.000
651	A	874	HOH	0	-0.018	-0.031	30.096	0.000	0.000	0.000	0.000	0.000	0.000
652	A	875	HOH	0	0.017	0.011	39.594	-0.002	-0.002	0.000	0.000	0.000	0.000
653	A	876	HOH	0	-0.015	-0.010	25.175	0.002	0.002	0.000	0.000	0.000	0.000
654	A	877	HOH	0	0.012	0.002	11.408	-0.006	-0.006	0.000	0.000	0.000	0.000
655	A	878	HOH	0	-0.012	-0.021	38.908	-0.002	-0.002	0.000	0.000	0.000	0.000
656	A	879	HOH	0	0.006	-0.012	26.226	0.005	0.005	0.000	0.000	0.000	0.000
657	A	880	HOH	0	0.016	-0.003	20.702	0.012	0.012	0.000	0.000	0.000	0.000
658	A	881	HOH	0	-0.017	-0.016	30.315	-0.003	-0.003	0.000	0.000	0.000	0.000
659	A	882	HOH	0	0.007	0.002	19.442	-0.009	-0.009	0.000	0.000	0.000	0.000
660	A	883	HOH	0	0.011	-0.003	39.824	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	884	HOH	0	0.014	0.009	30.583	0.002	0.002	0.000	0.000	0.000	0.000
662	A	885	HOH	0	0.019	0.005	28.800	-0.005	-0.005	0.000	0.000	0.000	0.000
663	A	886	HOH	0	-0.011	-0.021	25.632	-0.009	-0.009	0.000	0.000	0.000	0.000
664	A	887	HOH	0	-0.016	-0.022	21.418	-0.004	-0.004	0.000	0.000	0.000	0.000
665	A	888	HOH	0	-0.016	-0.019	15.435	-0.023	-0.023	0.000	0.000	0.000	0.000
666	A	889	HOH	0	-0.018	-0.015	18.265	0.015	0.015	0.000	0.000	0.000	0.000
667	A	890	HOH	0	0.013	0.001	35.561	-0.003	-0.003	0.000	0.000	0.000	0.000
668	A	891	HOH	0	-0.011	-0.019	19.010	-0.018	-0.018	0.000	0.000	0.000	0.000
669	A	892	HOH	0	0.008	0.003	31.843	0.001	0.001	0.000	0.000	0.000	0.000
670	A	893	HOH	0	-0.029	-0.019	21.739	-0.002	-0.002	0.000	0.000	0.000	0.000
671	A	894	HOH	0	0.000	-0.014	22.835	0.005	0.005	0.000	0.000	0.000	0.000
672	A	895	HOH	0	-0.014	-0.016	13.722	0.010	0.010	0.000	0.000	0.000	0.000
673	A	896	HOH	0	-0.004	-0.014	27.126	-0.005	-0.005	0.000	0.000	0.000	0.000
674	A	897	HOH	0	0.015	-0.006	27.686	-0.003	-0.003	0.000	0.000	0.000	0.000
675	A	898	HOH	0	0.021	0.009	14.740	0.016	0.016	0.000	0.000	0.000	0.000
676	A	899	HOH	0	-0.022	-0.032	35.672	0.002	0.002	0.000	0.000	0.000	0.000
677	A	900	HOH	0	0.038	0.017	57.058	0.000	0.000	0.000	0.000	0.000	0.000
678	A	901	HOH	0	0.017	0.008	13.647	0.030	0.030	0.000	0.000	0.000	0.000
679	A	902	HOH	0	-0.018	-0.015	19.161	-0.007	-0.007	0.000	0.000	0.000	0.000
680	A	903	HOH	0	-0.038	-0.031	27.049	-0.001	-0.001	0.000	0.000	0.000	0.000
681	A	904	HOH	0	-0.020	-0.011	28.833	0.002	0.002	0.000	0.000	0.000	0.000
682	A	905	HOH	0	-0.022	-0.033	33.638	0.001	0.001	0.000	0.000	0.000	0.000
683	A	906	HOH	0	-0.018	-0.008	20.774	-0.009	-0.009	0.000	0.000	0.000	0.000
684	A	907	HOH	0	-0.037	-0.030	28.141	-0.001	-0.001	0.000	0.000	0.000	0.000
685	A	908	HOH	0	-0.014	-0.011	13.289	-0.008	-0.008	0.000	0.000	0.000	0.000
686	A	909	HOH	0	0.002	-0.010	41.446	-0.001	-0.001	0.000	0.000	0.000	0.000
687	A	910	HOH	0	0.031	0.006	22.130	-0.007	-0.007	0.000	0.000	0.000	0.000
688	A	911	HOH	0	-0.003	0.000	12.530	0.049	0.049	0.000	0.000	0.000	0.000
689	A	912	HOH	0	0.000	-0.004	26.614	-0.003	-0.003	0.000	0.000	0.000	0.000
690	A	913	HOH	0	0.011	-0.001	25.344	-0.004	-0.004	0.000	0.000	0.000	0.000
691	A	914	HOH	0	-0.043	-0.046	25.627	0.005	0.005	0.000	0.000	0.000	0.000
692	A	915	HOH	0	-0.040	-0.037	26.217	0.003	0.003	0.000	0.000	0.000	0.000
693	A	916	HOH	0	-0.040	-0.038	17.787	0.015	0.015	0.000	0.000	0.000	0.000
694	A	917	HOH	0	-0.037	-0.030	23.222	-0.007	-0.007	0.000	0.000	0.000	0.000
695	A	918	HOH	0	-0.013	-0.012	22.781	-0.006	-0.006	0.000	0.000	0.000	0.000
696	A	919	HOH	0	-0.007	-0.008	39.239	0.001	0.001	0.000	0.000	0.000	0.000
697	A	921	HOH	0	0.002	-0.006	19.572	0.006	0.006	0.000	0.000	0.000	0.000
698	A	922	HOH	0	-0.008	-0.015	23.501	0.002	0.002	0.000	0.000	0.000	0.000
699	A	924	HOH	0	-0.007	-0.033	23.274	-0.007	-0.007	0.000	0.000	0.000	0.000
700	A	925	HOH	0	-0.014	-0.012	16.614	-0.023	-0.023	0.000	0.000	0.000	0.000
702	A	927	HOH	0	-0.025	-0.026	35.177	-0.002	-0.002	0.000	0.000	0.000	0.000
703	A	928	HOH	0	-0.006	-0.013	35.075	0.000	0.000	0.000	0.000	0.000	0.000
704	A	930	HOH	0	0.007	-0.014	12.010	-0.046	-0.046	0.000	0.000	0.000	0.000
705	A	931	HOH	0	-0.017	-0.016	19.425	-0.003	-0.003	0.000	0.000	0.000	0.000
706	A	932	HOH	0	-0.010	-0.015	34.240	0.003	0.003	0.000	0.000	0.000	0.000
707	A	934	HOH	0	-0.004	-0.009	18.727	-0.003	-0.003	0.000	0.000	0.000	0.000
708	A	935	HOH	0	-0.027	-0.021	21.353	-0.011	-0.011	0.000	0.000	0.000	0.000
709	A	936	HOH	0	0.003	-0.018	4.019	-1.498	-1.396	0.000	-0.063	-0.040	0.000
710	A	937	HOH	0	0.020	-0.001	31.995	-0.003	-0.003	0.000	0.000	0.000	0.000
711	A	938	HOH	0	-0.025	-0.032	25.660	-0.009	-0.009	0.000	0.000	0.000	0.000
712	A	939	HOH	0	0.012	-0.002	24.317	-0.002	-0.002	0.000	0.000	0.000	0.000
713	A	940	HOH	0	-0.025	-0.021	17.691	-0.004	-0.004	0.000	0.000	0.000	0.000
714	A	941	HOH	0	-0.039	-0.026	28.413	0.001	0.001	0.000	0.000	0.000	0.000
715	A	942	HOH	0	0.008	0.002	36.066	-0.001	-0.001	0.000	0.000	0.000	0.000
716	A	943	HOH	0	-0.024	-0.021	51.095	0.000	0.000	0.000	0.000	0.000	0.000
717	A	944	HOH	0	-0.004	-0.002	25.300	0.003	0.003	0.000	0.000	0.000	0.000
718	A	945	HOH	0	-0.004	-0.007	23.112	0.002	0.002	0.000	0.000	0.000	0.000
719	A	946	HOH	0	0.025	0.011	42.595	-0.002	-0.002	0.000	0.000	0.000	0.000
720	A	947	HOH	0	0.035	0.018	4.529	-0.108	-0.094	0.000	-0.002	-0.012	0.000
721	A	948	HOH	0	-0.006	-0.007	11.269	-0.043	-0.043	0.000	0.000	0.000	0.000
722	A	949	HOH	0	-0.019	-0.023	15.576	0.027	0.027	0.000	0.000	0.000	0.000
723	A	950	HOH	0	0.028	0.014	18.622	0.000	0.000	0.000	0.000	0.000	0.000
724	A	951	HOH	0	0.022	0.010	24.577	-0.005	-0.005	0.000	0.000	0.000	0.000
725	A	952	HOH	0	0.023	0.008	15.461	0.020	0.020	0.000	0.000	0.000	0.000
726	A	954	HOH	0	-0.015	-0.006	32.257	0.003	0.003	0.000	0.000	0.000	0.000
727	A	955	HOH	0	-0.002	-0.004	34.303	0.002	0.002	0.000	0.000	0.000	0.000
728	A	956	HOH	0	0.001	0.005	26.607	-0.002	-0.002	0.000	0.000	0.000	0.000
729	A	957	HOH	0	-0.012	-0.006	15.921	0.001	0.001	0.000	0.000	0.000	0.000
730	A	958	HOH	0	0.019	0.013	26.972	-0.001	-0.001	0.000	0.000	0.000	0.000
731	A	959	HOH	0	0.012	0.002	34.794	0.001	0.001	0.000	0.000	0.000	0.000
732	A	960	HOH	0	0.004	0.003	20.268	0.002	0.002	0.000	0.000	0.000	0.000
733	A	961	HOH	0	0.004	0.003	15.544	0.025	0.025	0.000	0.000	0.000	0.000
734	A	962	HOH	0	0.014	0.005	31.149	0.002	0.002	0.000	0.000	0.000	0.000
735	A	963	HOH	0	0.004	-0.024	13.562	-0.047	-0.047	0.000	0.000	0.000	0.000
736	A	964	HOH	0	-0.030	-0.033	26.584	0.005	0.005	0.000	0.000	0.000	0.000
737	A	965	HOH	0	-0.027	-0.024	35.994	0.001	0.001	0.000	0.000	0.000	0.000
738	A	966	HOH	0	0.003	-0.006	37.961	0.001	0.001	0.000	0.000	0.000	0.000
739	A	967	HOH	0	-0.049	-0.049	30.359	0.000	0.000	0.000	0.000	0.000	0.000
740	A	968	HOH	0	-0.013	-0.013	34.346	0.001	0.001	0.000	0.000	0.000	0.000
741	A	969	HOH	0	-0.019	-0.022	33.144	0.002	0.002	0.000	0.000	0.000	0.000
742	A	970	HOH	0	-0.015	-0.014	56.636	0.000	0.000	0.000	0.000	0.000	0.000
743	A	971	HOH	0	0.012	0.002	18.865	-0.011	-0.011	0.000	0.000	0.000	0.000
744	A	972	HOH	0	0.039	0.014	48.599	0.000	0.000	0.000	0.000	0.000	0.000
745	A	973	HOH	0	-0.002	-0.005	39.983	-0.001	-0.001	0.000	0.000	0.000	0.000
746	A	974	HOH	0	-0.021	-0.017	21.380	-0.001	-0.001	0.000	0.000	0.000	0.000
747	A	975	HOH	0	0.002	0.004	40.410	-0.002	-0.002	0.000	0.000	0.000	0.000
748	A	976	HOH	0	0.012	-0.001	17.410	0.011	0.011	0.000	0.000	0.000	0.000
749	A	977	HOH	0	-0.019	-0.027	13.568	-0.021	-0.021	0.000	0.000	0.000	0.000
750	A	978	HOH	0	0.050	0.029	39.842	-0.001	-0.001	0.000	0.000	0.000	0.000
751	A	979	HOH	0	-0.005	0.002	33.632	-0.001	-0.001	0.000	0.000	0.000	0.000
752	A	980	HOH	0	-0.001	-0.009	28.890	0.003	0.003	0.000	0.000	0.000	0.000
753	A	981	HOH	0	-0.027	-0.032	39.200	0.001	0.001	0.000	0.000	0.000	0.000
754	A	983	HOH	0	-0.020	-0.019	24.545	-0.005	-0.005	0.000	0.000	0.000	0.000
755	A	984	HOH	0	0.024	0.009	14.733	0.005	0.005	0.000	0.000	0.000	0.000
756	A	985	HOH	0	0.052	0.043	11.815	-0.021	-0.021	0.000	0.000	0.000	0.000
757	A	987	HOH	0	-0.002	-0.009	16.511	-0.005	-0.005	0.000	0.000	0.000	0.000
758	A	988	HOH	0	-0.012	-0.017	29.474	-0.001	-0.001	0.000	0.000	0.000	0.000
759	A	989	HOH	0	-0.014	-0.028	15.211	0.016	0.016	0.000	0.000	0.000	0.000
760	A	990	HOH	0	-0.002	-0.010	37.682	-0.001	-0.001	0.000	0.000	0.000	0.000
761	A	991	HOH	0	0.003	-0.006	16.779	-0.011	-0.011	0.000	0.000	0.000	0.000
762	A	992	HOH	0	-0.007	-0.005	39.051	0.001	0.001	0.000	0.000	0.000	0.000
763	A	993	HOH	0	-0.010	-0.020	10.594	-0.019	-0.019	0.000	0.000	0.000	0.000
764	A	994	HOH	0	-0.018	-0.010	12.939	0.053	0.053	0.000	0.000	0.000	0.000
765	A	995	HOH	0	0.024	0.009	7.004	-0.082	-0.082	0.000	0.000	0.000	0.000
766	A	996	HOH	0	-0.009	-0.010	20.103	0.005	0.005	0.000	0.000	0.000	0.000
767	A	997	HOH	0	0.008	-0.002	22.689	-0.009	-0.009	0.000	0.000	0.000	0.000
768	A	998	HOH	0	0.017	-0.002	23.636	0.001	0.001	0.000	0.000	0.000	0.000
769	A	999	HOH	0	-0.029	-0.023	29.478	0.003	0.003	0.000	0.000	0.000	0.000
770	A	1000	HOH	0	-0.025	-0.025	31.168	0.000	0.000	0.000	0.000	0.000	0.000
771	A	1002	HOH	0	0.044	0.028	36.063	-0.001	-0.001	0.000	0.000	0.000	0.000
772	A	1003	HOH	0	-0.009	-0.015	25.066	-0.002	-0.002	0.000	0.000	0.000	0.000
773	A	1004	HOH	0	-0.032	-0.026	8.029	0.046	0.046	0.000	0.000	0.000	0.000
774	A	701	GQJ	0	-0.061	-0.037	36.154	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #701(A:926:HOH )