FMO DATABASE

FMODB ID: KR4Q3

Calculation Name: 5RLB-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-cycloheptyl-n-methylmethanesulfonamide

ligand 3-letter code: VVJ

PDB ID: 5RLB

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	757
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13314627.715504
FMO2-HF: Nuclear repulsion	13072131.403716
FMO2-HF: Total energy	-242496.311788
FMO2-MP2: Total energy	-243186.254867

3D Structure

Snapshot

Ligand structure

VVJ

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.
-21.669	-24.463	13.772	-5.447	-5.533	-0.019

Interactive mode: IFIE and PIEDA for fragment #701(A:943:HOH )

Summations of interaction energy for fragment #701(A:943: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.
-21.669	-24.463	13.772	-5.447	-5.533	0.019

Interaction energy analysis for fragmet #701(A:943:HOH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / 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	-0.002	-0.004	63.789	0.000	0.000	0.000	0.000	0.000	0.000
2	A	2	VAL	0	-0.006	-0.019	64.825	0.000	0.000	0.000	0.000	0.000	0.000
3	A	3	GLY	0	0.039	0.018	62.398	0.000	0.000	0.000	0.000	0.000	0.000
4	A	4	ALA	0	-0.019	-0.008	61.119	-0.001	-0.001	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.852	-0.791	59.685	0.047	0.047	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.014	0.002	53.101	0.001	0.001	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.018	-0.011	54.194	0.001	0.001	0.000	0.000	0.000	0.000
8	A	8	CYS	0	0.027	-0.040	56.516	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.037	-0.008	59.953	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.031	0.000	61.200	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.045	0.038	63.493	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.020	-0.018	63.787	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.033	-0.009	65.579	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.002	0.007	62.683	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.898	0.975	58.558	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	16	CYM	-1	-0.809	-0.659	54.886	0.051	0.051	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.029	-0.005	55.973	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.034	-0.016	52.845	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.017	-0.117	50.642	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.002	0.015	46.146	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.759	0.855	48.266	-0.057	-0.057	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.820	0.940	51.558	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.011	0.010	53.203	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.022	-0.003	55.761	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.028	-0.017	55.813	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.023	-0.056	59.651	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	CYS	0	0.001	0.004	62.073	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.841	0.906	61.275	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.038	0.005	58.376	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.023	-0.017	58.436	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.018	0.027	59.293	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.765	-0.880	57.242	0.048	0.048	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.755	0.823	52.121	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.024	0.023	55.161	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.048	-0.025	57.197	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.053	-0.028	53.373	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.043	-0.024	50.633	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.015	0.019	49.640	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.020	-0.010	50.221	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.869	0.937	54.227	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.005	0.012	57.278	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.014	0.002	58.220	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.025	-0.021	59.029	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.066	0.029	62.608	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.036	-0.020	65.332	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.022	0.019	66.622	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.012	-0.014	63.311	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.063	-0.029	64.244	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.038	0.027	64.285	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.729	-0.711	66.080	0.029	0.029	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.022	-0.017	68.953	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.029	0.025	71.685	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.028	-0.004	71.504	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.026	-0.002	69.532	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.074	-0.050	68.154	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.869	-0.929	62.995	0.035	0.035	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.014	-0.019	62.991	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.018	-0.012	60.573	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.815	-0.880	59.951	0.044	0.044	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.065	0.017	61.069	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.066	-0.069	60.712	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.114	-0.039	62.965	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.022	0.018	65.226	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.007	-0.014	68.094	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.014	0.021	71.546	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.001	-0.014	73.724	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.010	0.002	76.869	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.009	-0.011	76.612	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.015	0.002	73.884	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.023	-0.027	69.306	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.023	-0.003	71.390	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.062	-0.084	68.317	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.986	0.962	69.670	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.063	-0.050	70.436	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.017	-0.013	71.074	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.857	0.977	73.559	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.041	0.043	75.620	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.006	-0.007	78.685	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.005	0.001	80.368	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.016	-0.024	75.472	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.007	0.013	73.802	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.016	0.015	69.642	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.017	-0.010	67.079	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.050	0.004	64.239	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.060	0.020	66.565	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.001	-0.001	68.278	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.002	0.001	64.394	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.071	-0.045	64.105	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.056	0.030	62.404	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.045	0.004	65.733	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.107	0.053	67.897	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.035	-0.008	69.048	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.015	-0.015	68.357	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.902	0.969	69.516	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.026	0.025	70.581	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.019	-0.005	52.593	0.000	0.000	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.005	-0.015	53.341	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.042	0.016	48.958	0.000	0.000	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.818	-0.884	47.871	0.072	0.072	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.028	-0.005	47.958	0.002	0.002	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.054	0.022	49.615	0.000	0.000	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.023	0.035	44.566	0.001	0.001	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.005	0.010	44.815	0.002	0.002	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.028	-0.018	45.542	0.001	0.001	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.011	-0.007	46.452	0.000	0.000	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.033	0.039	40.961	0.001	0.001	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.724	-0.805	37.978	0.108	0.108	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.018	-0.026	38.169	0.002	0.002	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.028	0.008	33.766	0.007	0.007	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.033	0.003	32.983	0.020	0.020	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.066	0.031	32.221	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.020	0.005	34.260	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.724	-0.827	37.523	0.104	0.104	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.000	-0.034	35.382	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.018	0.003	35.391	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.052	0.039	39.082	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.047	-0.019	41.220	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.005	-0.022	40.015	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.013	0.015	42.063	0.000	0.000	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.075	0.001	44.652	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.039	0.004	47.626	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.705	-0.824	49.537	0.064	0.064	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.910	0.941	50.667	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.000	-0.002	49.096	0.000	0.000	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.866	0.958	45.529	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.025	0.027	46.459	0.003	0.003	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.016	0.007	48.439	0.000	0.000	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.031	0.020	44.101	0.001	0.001	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.017	-0.001	43.421	0.002	0.002	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.741	-0.859	44.142	0.055	0.055	0.000	0.000	0.000	0.000
131	A	137	THR	0	0.002	-0.008	44.789	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.061	0.002	38.062	0.000	0.000	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.942	0.985	41.201	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.013	-0.006	42.331	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.008	0.004	40.168	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.771	-0.853	37.072	0.100	0.100	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.827	-0.893	38.801	0.073	0.073	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.033	-0.018	41.358	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	145	PHE	0	0.036	0.022	33.297	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.779	0.883	37.106	-0.071	-0.071	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.009	-0.009	38.194	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.059	-0.028	36.769	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.010	-0.010	31.283	0.004	0.004	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.039	-0.014	35.201	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.019	-0.013	36.349	0.002	0.002	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.014	0.003	34.633	0.001	0.001	0.000	0.000	0.000	0.000
147	A	153	THR	0	-0.002	-0.015	36.460	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.016	0.006	36.830	0.002	0.002	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.787	0.871	30.805	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.893	-0.958	34.110	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.014	-0.012	35.345	0.003	0.003	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.051	-0.007	30.840	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.023	-0.021	31.947	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.795	-0.858	34.684	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.819	0.882	30.465	0.011	0.011	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.869	-0.924	28.272	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.046	-0.021	31.300	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.058	0.028	29.979	0.009	0.009	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.003	-0.001	31.159	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.031	-0.018	32.754	0.002	0.002	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.034	0.003	30.614	0.003	0.003	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.799	-0.874	34.910	0.054	0.054	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.032	0.009	35.877	0.006	0.006	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.005	-0.005	36.661	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.885	0.948	36.703	-0.055	-0.055	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.009	0.011	31.840	0.000	0.000	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.942	0.959	29.538	-0.096	-0.096	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.001	0.014	29.745	0.010	0.010	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.023	-0.020	25.806	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.006	0.010	26.133	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.069	0.033	25.029	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.942	0.963	26.699	-0.076	-0.076	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.031	-0.010	27.545	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	180	TYR	0	0.015	0.016	29.163	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.006	0.018	32.014	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	182	PHE	0	0.007	-0.002	31.817	0.001	0.001	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.037	-0.023	37.061	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.061	0.035	40.706	0.001	0.001	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.077	-0.042	41.584	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.076	0.049	44.711	0.000	0.000	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.030	0.006	48.713	0.000	0.000	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.037	-0.046	46.192	0.002	0.002	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.052	0.013	41.586	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.027	0.010	43.009	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.886	-0.954	38.728	0.050	0.050	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.018	0.039	35.794	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.087	-0.033	31.169	0.005	0.005	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.019	-0.013	29.733	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.851	-0.922	24.054	0.125	0.125	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.893	0.961	22.196	-0.072	-0.072	0.000	0.000	0.000	0.000
191	A	203	NME	0	-0.005	0.008	19.376	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	206	ACE	0	-0.011	-0.019	24.295	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	207	ASP	-1	-0.836	-0.909	24.916	0.049	0.049	0.000	0.000	0.000	0.000
194	A	208	ALA	0	-0.009	0.019	26.015	0.003	0.003	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.008	0.003	25.845	0.011	0.011	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.021	0.012	25.972	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.063	-0.038	28.769	0.013	0.013	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.891	0.945	32.137	-0.049	-0.049	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.065	0.009	33.973	0.005	0.005	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.109	-0.077	37.763	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	215	THR	0	-0.013	0.014	39.575	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	216	THR	0	0.020	-0.003	39.907	0.001	0.001	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.007	0.005	41.156	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.916	0.948	41.143	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.007	-0.001	36.890	0.001	0.001	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.051	-0.026	40.984	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.023	0.008	39.927	0.003	0.003	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.015	0.001	41.300	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.794	-0.879	41.482	0.021	0.021	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.032	-0.026	40.115	0.001	0.001	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.007	-0.015	36.963	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.021	-0.002	38.528	0.003	0.003	0.000	0.000	0.000	0.000
213	A	227	LEU	0	0.007	0.018	34.089	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.027	0.008	38.227	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.011	0.006	40.507	0.004	0.004	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.020	-0.008	42.822	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.025	0.012	45.157	0.002	0.002	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.031	-0.001	44.780	0.000	0.000	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.035	0.013	47.623	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.044	0.026	49.730	0.003	0.003	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.036	0.013	46.967	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.041	-0.035	51.590	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	237	ALA	0	-0.003	0.017	52.510	0.000	0.000	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.026	0.035	51.638	0.002	0.002	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.031	-0.036	45.970	0.001	0.001	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.021	0.000	46.308	0.000	0.000	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.025	0.030	49.948	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	242	PRO	0	0.008	-0.008	53.119	0.001	0.001	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.004	-0.010	51.493	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.867	-0.919	54.853	0.036	0.036	0.000	0.000	0.000	0.000
231	A	245	HIS	0	-0.002	0.012	53.358	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.090	-0.066	58.228	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.031	0.009	60.244	0.001	0.001	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.939	0.975	62.655	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.030	0.006	58.628	0.001	0.001	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.009	0.009	60.098	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	251	GLY	0	0.002	0.004	60.224	0.001	0.001	0.000	0.000	0.000	0.000
238	A	252	LEU	0	-0.007	0.008	56.261	0.000	0.000	0.000	0.000	0.000	0.000
239	A	253	TYR	0	-0.002	-0.011	60.593	0.000	0.000	0.000	0.000	0.000	0.000
240	A	254	PRO	0	-0.004	-0.004	59.012	0.000	0.000	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.009	0.008	57.644	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.021	-0.010	60.076	0.001	0.001	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.030	-0.013	59.453	0.000	0.000	0.000	0.000	0.000	0.000
244	A	258	ILE	0	0.006	0.006	53.188	0.000	0.000	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.026	-0.004	52.024	0.000	0.000	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.737	-0.878	51.880	0.022	0.022	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.824	-0.862	47.053	0.024	0.024	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.063	-0.013	46.812	0.002	0.002	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.059	0.031	49.778	0.002	0.002	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.015	-0.019	46.745	0.001	0.001	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.030	-0.007	45.518	0.004	0.004	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.053	0.038	48.995	0.001	0.001	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.016	0.015	51.582	0.000	0.000	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.018	-0.032	46.194	0.000	0.000	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.011	0.001	47.854	0.001	0.001	0.000	0.000	0.000	0.000
256	A	270	GLN	0	-0.001	0.020	52.322	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.863	0.945	49.209	-0.050	-0.050	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.011	0.005	50.011	0.000	0.000	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.053	0.027	52.649	0.000	0.000	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.066	-0.038	55.956	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.026	-0.003	51.534	0.001	0.001	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.878	0.981	54.781	-0.038	-0.038	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.003	-0.020	48.491	0.000	0.000	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.018	0.024	48.954	0.000	0.000	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.023	-0.018	43.712	0.002	0.002	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.009	-0.005	41.877	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.004	-0.006	35.267	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.027	-0.001	37.929	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.007	0.030	33.043	0.003	0.003	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.003	0.016	29.486	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.042	0.026	32.461	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.069	-0.040	34.513	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.012	0.008	37.436	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.888	0.955	34.906	-0.079	-0.079	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.065	0.033	39.536	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	290	HIS	0	0.003	-0.002	41.378	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.011	0.006	43.253	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.040	0.014	44.068	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.025	0.003	45.084	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.055	0.009	47.319	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.031	-0.004	49.173	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	296	ALA	0	0.000	-0.006	50.982	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.017	0.000	50.888	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	298	TYR	0	0.021	0.007	53.558	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.013	-0.039	54.384	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.047	0.050	57.046	0.000	0.000	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.011	0.013	58.017	0.000	0.000	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.069	-0.024	56.460	0.000	0.000	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.875	0.938	56.524	-0.029	-0.029	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.037	-0.022	50.602	0.001	0.001	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.004	0.005	49.594	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.042	-0.042	45.964	0.002	0.002	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.031	-0.037	45.137	0.000	0.000	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.039	0.019	39.650	0.002	0.002	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.048	0.001	38.126	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.001	0.001	35.591	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.105	0.031	38.021	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.030	0.036	34.719	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.052	0.036	36.741	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.020	0.010	37.996	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.687	-0.843	39.171	0.035	0.035	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.037	-0.008	37.237	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.017	-0.002	39.337	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.055	-0.017	42.659	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.851	-0.943	39.908	0.022	0.022	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.803	0.925	41.591	-0.036	-0.036	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.054	0.010	43.858	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.014	0.007	45.356	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.859	0.944	44.322	-0.022	-0.022	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.142	-0.100	44.801	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.024	0.019	49.874	0.000	0.000	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.015	-0.010	52.148	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.082	0.040	50.950	0.001	0.001	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.858	-0.922	53.324	0.017	0.017	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.845	0.925	55.722	-0.018	-0.018	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.050	-0.013	50.893	0.002	0.002	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.057	-0.041	52.261	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.830	0.899	42.073	-0.036	-0.036	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.028	-0.022	48.827	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.028	0.001	45.975	0.003	0.003	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.031	-0.010	45.599	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.071	0.017	47.632	0.000	0.000	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.922	0.972	46.616	-0.033	-0.033	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.029	0.016	44.892	0.003	0.003	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.894	0.966	39.824	-0.049	-0.049	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.024	-0.024	36.173	0.000	0.000	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.905	-0.944	38.885	0.021	0.021	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.105	-0.063	39.452	0.004	0.004	0.000	0.000	0.000	0.000
329	A	343	PHE	0	0.008	0.003	41.653	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.834	-0.902	43.806	0.020	0.020	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.824	0.924	42.572	-0.021	-0.021	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.004	0.004	47.596	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.977	0.992	50.622	-0.020	-0.020	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.079	0.054	49.310	0.002	0.002	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.070	-0.034	51.282	0.000	0.000	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.069	-0.056	53.537	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.054	0.002	55.154	0.001	0.001	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.011	-0.006	56.204	0.001	0.001	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.776	-0.817	55.311	0.020	0.020	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.071	-0.046	56.498	0.000	0.000	0.000	0.000	0.000	0.000
341	A	355	TYR	0	0.002	-0.022	51.577	0.001	0.001	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.003	0.020	50.912	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.030	0.018	45.817	0.002	0.002	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.006	-0.001	46.584	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.020	0.035	41.506	0.001	0.001	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.072	0.031	43.232	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.072	-0.052	42.162	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.052	-0.014	45.714	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.008	0.005	47.858	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.018	0.010	50.181	0.000	0.000	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.828	-0.898	53.932	0.037	0.037	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.043	-0.017	54.863	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.043	0.021	57.042	0.001	0.001	0.000	0.000	0.000	0.000
354	A	368	ALA	0	-0.009	0.000	54.752	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.747	-0.818	56.751	0.028	0.028	0.000	0.000	0.000	0.000
356	A	370	ILE	0	0.010	-0.016	51.283	0.001	0.001	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.007	0.017	48.816	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.012	-0.006	45.136	0.001	0.001	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.021	-0.002	41.488	0.000	0.000	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.724	-0.822	39.782	0.065	0.065	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.744	-0.782	33.452	0.090	0.090	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.028	0.020	37.545	0.004	0.004	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.015	0.010	33.137	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.040	0.010	31.882	0.008	0.008	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.022	-0.004	35.416	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.025	-0.009	37.735	0.005	0.005	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.055	-0.020	39.972	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	382	TYR	0	0.015	-0.006	42.753	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.790	-0.842	40.596	0.071	0.071	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.047	-0.008	43.092	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.047	0.034	45.632	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.002	-0.007	46.895	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	387	VAL	0	-0.007	-0.004	46.262	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.019	0.002	49.169	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.063	-0.023	51.660	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.840	0.923	48.730	-0.046	-0.046	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.027	0.022	50.304	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.875	0.952	54.272	-0.036	-0.036	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.035	0.017	54.491	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.762	0.885	56.547	-0.027	-0.027	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.799	0.891	53.674	-0.036	-0.036	0.000	0.000	0.000	0.000
382	A	396	TYR	0	0.002	-0.010	49.989	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	397	VAL	0	-0.002	0.004	46.259	0.001	0.001	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.011	-0.013	43.615	0.000	0.000	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.019	0.004	40.229	0.001	0.001	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.022	0.001	37.683	0.001	0.001	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.694	-0.822	32.913	0.106	0.106	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.041	0.024	34.188	0.004	0.004	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.003	0.014	30.632	0.008	0.008	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.065	-0.049	29.376	0.010	0.010	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.010	0.020	25.490	0.005	0.005	0.000	0.000	0.000	0.000
392	A	406	PRO	0	-0.002	0.023	29.105	-0.012	-0.012	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.033	0.009	30.932	0.005	0.005	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.036	-0.019	29.371	0.006	0.006	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.790	0.903	31.027	-0.125	-0.125	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.019	-0.029	31.098	0.007	0.007	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.025	0.022	31.753	0.004	0.004	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.093	-0.006	30.468	0.000	0.000	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.008	-0.005	28.488	0.009	0.009	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.828	0.930	28.100	-0.117	-0.117	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.072	0.031	28.998	-0.012	-0.012	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.013	0.007	26.030	0.008	0.008	0.000	0.000	0.000	0.000
403	A	417	LEU	0	-0.001	0.003	29.167	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.747	-0.857	29.985	0.178	0.178	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.010	-0.013	31.153	-0.008	-0.008	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.842	-0.885	33.983	0.103	0.103	0.000	0.000	0.000	0.000
407	A	421	TYR	0	-0.041	-0.040	35.410	-0.009	-0.009	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.025	0.016	30.841	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.034	0.018	36.567	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.054	0.001	40.319	0.003	0.003	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.006	0.015	41.480	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.078	-0.042	37.388	0.000	0.000	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.894	0.950	39.452	-0.091	-0.091	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.024	0.017	41.151	0.000	0.000	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.019	-0.012	39.772	0.002	0.002	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.822	0.904	34.595	-0.114	-0.114	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.057	-0.027	39.411	0.000	0.000	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.010	-0.003	42.667	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.031	0.040	42.288	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.040	-0.017	40.998	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.810	-0.892	43.636	0.053	0.053	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.020	0.008	45.207	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.028	0.006	36.793	0.004	0.004	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.040	0.001	39.540	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.089	0.032	38.476	0.005	0.005	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.022	-0.002	37.377	0.000	0.000	0.000	0.000	0.000	0.000
427	A	441	CYS	0	0.012	0.011	32.279	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.921	0.953	34.821	-0.043	-0.043	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.801	0.900	29.516	-0.074	-0.074	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.055	-0.009	27.874	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.041	0.035	25.910	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.080	0.018	28.232	0.009	0.009	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.768	-0.881	24.074	0.055	0.055	0.000	0.000	0.000	0.000
434	A	448	ILE	0	-0.004	0.003	23.514	0.015	0.015	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.041	-0.020	25.726	0.011	0.011	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.774	-0.869	28.390	0.085	0.085	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.045	-0.012	22.520	0.011	0.011	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.027	0.003	25.419	0.011	0.011	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.051	-0.038	27.412	0.001	0.001	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.038	0.035	27.960	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.087	-0.019	23.949	0.003	0.003	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.006	-0.012	27.572	0.004	0.004	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.064	-0.055	30.227	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.785	-0.885	33.002	0.088	0.088	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.039	-0.021	32.576	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.861	0.935	34.399	-0.092	-0.092	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.060	-0.017	31.522	-0.006	-0.006	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.861	0.929	34.130	-0.072	-0.072	0.000	0.000	0.000	0.000
449	A	463	ALA	0	0.023	0.012	32.391	0.001	0.001	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.025	0.030	34.135	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.800	0.903	31.366	-0.039	-0.039	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.775	-0.880	32.975	0.031	0.031	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.882	0.924	27.362	-0.061	-0.061	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.049	-0.026	25.817	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.009	0.018	25.059	-0.011	-0.011	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.012	0.017	22.769	-0.025	-0.025	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.022	0.015	20.975	0.003	0.003	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.030	0.009	16.408	-0.005	-0.005	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.776	0.893	14.978	-0.199	-0.199	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.009	0.007	8.924	-0.095	-0.095	0.000	0.000	0.000	0.000
461	A	475	PHE	0	0.010	0.020	9.745	0.133	0.133	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.052	0.026	1.938	-6.818	-8.092	6.255	-2.331	-2.651	-0.022
463	A	477	LYS	1	0.871	0.928	5.883	-1.535	-1.535	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.001	0.027	2.565	-3.065	-2.357	1.252	-1.118	-0.843	0.011
465	A	479	VAL	0	0.005	-0.012	3.474	0.109	0.089	0.013	0.387	-0.380	0.002
466	A	480	ILE	0	-0.011	0.015	5.783	-0.613	-0.609	-0.001	0.000	-0.003	0.000
467	A	481	THR	0	-0.047	-0.008	9.460	-0.113	-0.113	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.036	-0.004	12.117	0.018	0.018	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.848	-0.900	15.720	0.109	0.109	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.042	0.021	18.801	0.002	0.002	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.003	0.008	19.693	0.015	0.015	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.061	-0.025	18.645	0.030	0.030	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.053	0.035	13.497	0.007	0.007	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.023	-0.013	11.525	-0.095	-0.095	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.001	-0.035	6.436	0.301	0.301	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.964	0.971	8.598	-0.123	-0.123	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.023	0.020	3.214	-0.753	-0.315	0.030	-0.232	-0.236	0.001
478	A	492	GLN	0	0.016	0.011	5.301	-0.884	-0.862	-0.001	0.000	-0.021	0.000
479	A	493	ILE	0	-0.012	-0.005	7.222	-0.240	-0.240	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.028	-0.012	7.717	-0.045	-0.045	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.042	0.019	5.538	-0.054	-0.054	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.005	0.012	8.280	0.091	0.091	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.929	0.952	10.044	0.838	0.838	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.822	-0.885	9.696	-0.725	-0.725	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.046	0.025	12.249	0.068	0.068	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.007	-0.007	14.072	0.045	0.045	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.107	-0.057	15.525	0.022	0.022	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.872	0.931	12.569	0.571	0.571	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.028	0.024	16.947	0.056	0.056	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.081	0.039	20.046	0.016	0.016	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.007	0.020	22.589	0.012	0.012	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.017	-0.019	19.368	0.018	0.018	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.891	0.945	21.108	0.123	0.123	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.893	0.954	22.399	0.020	0.020	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.041	-0.017	20.056	0.014	0.014	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.027	-0.012	21.955	-0.007	-0.007	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.011	0.008	13.447	0.004	0.004	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.005	-0.020	17.903	0.001	0.001	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.009	-0.005	15.371	0.042	0.042	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.015	-0.008	15.911	-0.038	-0.038	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.041	0.037	15.660	-0.014	-0.014	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.011	-0.018	18.074	0.008	0.008	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.030	0.032	16.464	-0.029	-0.029	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.059	0.026	10.529	-0.044	-0.044	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.021	-0.008	15.302	-0.026	-0.026	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.022	0.018	18.106	-0.036	-0.036	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.015	-0.015	13.174	-0.042	-0.042	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.016	0.001	14.838	-0.058	-0.058	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.033	-0.003	15.719	-0.043	-0.043	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.917	0.958	18.118	0.085	0.085	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.039	-0.019	12.789	-0.030	-0.030	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.032	-0.007	13.381	-0.037	-0.037	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.013	0.011	17.306	-0.006	-0.006	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.054	-0.009	17.728	0.007	0.007	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.007	0.009	21.180	0.011	0.011	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.024	-0.003	19.473	0.012	0.012	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.043	0.037	21.238	0.001	0.001	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.015	0.027	20.971	0.016	0.016	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.062	0.016	20.172	-0.020	-0.020	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.746	-0.790	22.816	0.182	0.182	0.000	0.000	0.000	0.000
521	A	535	SER	0	0.000	0.013	25.683	-0.007	-0.007	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.044	-0.019	24.212	-0.012	-0.012	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.049	0.000	26.356	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.016	0.018	28.846	-0.005	-0.005	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.039	-0.003	28.788	-0.012	-0.012	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.805	-0.885	28.454	0.056	0.056	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.032	0.001	24.873	-0.004	-0.004	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.849	-0.888	26.873	0.015	0.015	0.000	0.000	0.000	0.000
529	A	543	TYR	0	0.004	-0.022	22.253	0.004	0.004	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.009	0.004	19.675	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.028	0.008	14.613	-0.010	-0.010	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.048	0.011	15.821	0.013	0.013	0.000	0.000	0.000	0.000
533	A	547	THR	0	-0.002	0.017	11.105	-0.006	-0.006	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.097	0.024	12.370	0.027	0.027	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.083	-0.036	10.695	-0.088	-0.088	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.054	0.019	10.206	0.217	0.217	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.726	-0.788	11.465	1.130	1.130	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.007	0.002	14.159	-0.010	-0.010	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.082	0.041	17.511	-0.006	-0.006	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.019	-0.002	19.179	-0.025	-0.025	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.028	-0.043	15.114	-0.051	-0.051	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.022	0.009	17.058	0.028	0.028	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.062	0.063	19.189	-0.040	-0.040	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.045	0.019	22.683	0.000	0.000	0.000	0.000	0.000	0.000
545	A	559	ASN	0	-0.010	0.004	24.427	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.813	0.872	21.352	-0.255	-0.255	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.023	-0.008	17.612	-0.003	-0.003	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.020	-0.024	21.909	-0.016	-0.016	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.025	0.011	25.234	-0.015	-0.015	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.013	0.008	20.178	-0.016	-0.016	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.012	-0.005	19.964	-0.022	-0.022	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.020	-0.021	22.532	-0.022	-0.022	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.821	0.903	24.265	-0.126	-0.126	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.031	0.024	23.515	-0.014	-0.014	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.861	0.918	25.659	-0.024	-0.024	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.038	-0.012	26.721	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.064	0.031	23.167	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.027	-0.025	18.785	0.007	0.007	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.011	0.028	13.075	-0.011	-0.011	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.049	-0.008	14.896	0.017	0.017	0.000	0.000	0.000	0.000
561	A	575	ILE	0	-0.008	0.003	8.161	-0.008	-0.008	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.040	-0.013	11.011	0.041	0.041	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.019	-0.023	9.629	0.127	0.127	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.749	-0.853	10.719	0.597	0.597	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.820	0.916	12.676	-0.597	-0.597	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.707	-0.809	15.280	0.242	0.242	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.029	-0.018	17.296	-0.039	-0.039	0.000	0.000	0.000	0.000
568	A	582	TYR	0	0.001	-0.012	13.517	-0.045	-0.045	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.828	-0.914	16.210	0.300	0.300	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.833	0.911	18.899	-0.305	-0.305	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.026	0.011	16.683	-0.031	-0.031	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.019	0.015	20.453	-0.015	-0.015	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.030	-0.037	18.167	-0.017	-0.017	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.065	0.036	18.898	0.014	0.014	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.025	-0.007	15.112	0.011	0.011	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.022	-0.012	13.174	-0.033	-0.033	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.946	-0.979	10.971	-0.060	-0.060	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.943	-0.965	7.014	-1.150	-1.150	0.000	0.000	0.000	0.000
579	A	803	HOH	0	0.004	-0.010	33.698	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	804	HOH	0	-0.031	-0.015	43.915	0.001	0.001	0.000	0.000	0.000	0.000
581	A	806	HOH	0	-0.021	-0.027	55.664	0.000	0.000	0.000	0.000	0.000	0.000
582	A	807	HOH	0	-0.030	-0.025	33.559	0.002	0.002	0.000	0.000	0.000	0.000
583	A	808	HOH	0	-0.030	-0.042	47.614	0.000	0.000	0.000	0.000	0.000	0.000
584	A	810	HOH	0	-0.015	-0.054	22.277	0.004	0.004	0.000	0.000	0.000	0.000
585	A	811	HOH	0	0.011	-0.012	51.092	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	812	HOH	0	-0.019	-0.019	32.171	0.004	0.004	0.000	0.000	0.000	0.000
587	A	813	HOH	0	-0.033	-0.028	39.427	0.000	0.000	0.000	0.000	0.000	0.000
588	A	816	HOH	0	-0.027	-0.020	7.783	-0.241	-0.241	0.000	0.000	0.000	0.000
589	A	817	HOH	0	-0.018	-0.019	15.376	0.021	0.021	0.000	0.000	0.000	0.000
590	A	818	HOH	0	-0.020	-0.022	72.295	0.000	0.000	0.000	0.000	0.000	0.000
591	A	819	HOH	0	-0.024	-0.017	29.691	-0.004	-0.004	0.000	0.000	0.000	0.000
592	A	820	HOH	0	-0.033	-0.043	36.535	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	821	HOH	0	-0.031	-0.022	47.921	0.001	0.001	0.000	0.000	0.000	0.000
594	A	822	HOH	0	-0.004	-0.007	34.693	0.004	0.004	0.000	0.000	0.000	0.000
595	A	823	HOH	0	-0.045	-0.041	24.388	-0.008	-0.008	0.000	0.000	0.000	0.000
596	A	825	HOH	0	-0.030	-0.042	30.064	-0.004	-0.004	0.000	0.000	0.000	0.000
597	A	826	HOH	0	-0.029	-0.026	21.192	-0.016	-0.016	0.000	0.000	0.000	0.000
598	A	827	HOH	0	-0.010	-0.024	48.765	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	828	HOH	0	0.003	-0.008	44.002	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	829	HOH	0	-0.054	-0.043	38.371	0.001	0.001	0.000	0.000	0.000	0.000
601	A	830	HOH	0	0.004	0.001	41.050	0.001	0.001	0.000	0.000	0.000	0.000
602	A	831	HOH	0	0.005	-0.002	29.904	-0.006	-0.006	0.000	0.000	0.000	0.000
603	A	832	HOH	0	-0.016	-0.025	37.991	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	833	HOH	0	-0.028	-0.030	36.388	0.002	0.002	0.000	0.000	0.000	0.000
605	A	834	HOH	0	0.013	0.005	10.984	0.057	0.057	0.000	0.000	0.000	0.000
606	A	835	HOH	0	-0.051	-0.042	22.452	-0.013	-0.013	0.000	0.000	0.000	0.000
607	A	836	HOH	0	-0.020	-0.033	35.315	0.003	0.003	0.000	0.000	0.000	0.000
608	A	838	HOH	0	-0.006	-0.012	11.920	0.043	0.043	0.000	0.000	0.000	0.000
609	A	840	HOH	0	-0.011	-0.021	43.799	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	841	HOH	0	-0.021	-0.024	32.244	-0.003	-0.003	0.000	0.000	0.000	0.000
611	A	842	HOH	0	-0.024	-0.035	49.714	0.000	0.000	0.000	0.000	0.000	0.000
612	A	843	HOH	0	-0.006	-0.013	36.415	0.000	0.000	0.000	0.000	0.000	0.000
613	A	844	HOH	0	-0.006	-0.031	58.758	0.000	0.000	0.000	0.000	0.000	0.000
614	A	846	HOH	0	-0.017	-0.022	60.553	0.000	0.000	0.000	0.000	0.000	0.000
615	A	847	HOH	0	-0.036	-0.044	44.917	0.001	0.001	0.000	0.000	0.000	0.000
616	A	848	HOH	0	-0.035	-0.031	40.358	0.001	0.001	0.000	0.000	0.000	0.000
617	A	849	HOH	0	0.009	-0.016	50.112	0.000	0.000	0.000	0.000	0.000	0.000
618	A	850	HOH	0	-0.026	-0.022	28.190	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	851	HOH	0	-0.055	-0.045	38.711	0.000	0.000	0.000	0.000	0.000	0.000
620	A	852	HOH	0	-0.023	-0.023	47.678	0.000	0.000	0.000	0.000	0.000	0.000
621	A	853	HOH	0	-0.017	-0.029	35.367	0.003	0.003	0.000	0.000	0.000	0.000
622	A	854	HOH	0	-0.014	-0.013	52.295	0.001	0.001	0.000	0.000	0.000	0.000
623	A	855	HOH	0	-0.028	-0.026	42.037	-0.002	-0.002	0.000	0.000	0.000	0.000
624	A	856	HOH	0	0.013	-0.004	34.814	-0.002	-0.002	0.000	0.000	0.000	0.000
625	A	857	HOH	0	-0.028	-0.028	52.230	0.000	0.000	0.000	0.000	0.000	0.000
626	A	858	HOH	0	0.045	0.028	13.543	-0.008	-0.008	0.000	0.000	0.000	0.000
627	A	859	HOH	0	0.026	0.002	60.201	0.000	0.000	0.000	0.000	0.000	0.000
628	A	860	HOH	0	-0.020	-0.032	9.876	0.179	0.179	0.000	0.000	0.000	0.000
629	A	861	HOH	0	-0.026	-0.014	39.066	0.000	0.000	0.000	0.000	0.000	0.000
630	A	862	HOH	0	0.030	0.009	38.827	0.000	0.000	0.000	0.000	0.000	0.000
631	A	863	HOH	0	0.012	-0.012	38.382	-0.001	-0.001	0.000	0.000	0.000	0.000
632	A	864	HOH	0	-0.038	-0.041	23.557	0.002	0.002	0.000	0.000	0.000	0.000
633	A	865	HOH	0	-0.025	-0.024	33.073	0.000	0.000	0.000	0.000	0.000	0.000
634	A	866	HOH	0	-0.034	-0.040	39.212	-0.002	-0.002	0.000	0.000	0.000	0.000
635	A	868	HOH	0	-0.002	-0.013	33.804	-0.001	-0.001	0.000	0.000	0.000	0.000
636	A	869	HOH	0	0.009	0.004	55.497	0.001	0.001	0.000	0.000	0.000	0.000
637	A	870	HOH	0	-0.002	0.000	25.526	-0.004	-0.004	0.000	0.000	0.000	0.000
638	A	871	HOH	0	-0.004	-0.026	40.116	-0.002	-0.002	0.000	0.000	0.000	0.000
639	A	872	HOH	0	-0.007	-0.013	25.412	0.005	0.005	0.000	0.000	0.000	0.000
640	A	873	HOH	0	-0.016	-0.014	32.552	0.003	0.003	0.000	0.000	0.000	0.000
641	A	874	HOH	0	-0.006	-0.009	35.073	0.003	0.003	0.000	0.000	0.000	0.000
642	A	875	HOH	0	-0.008	-0.008	32.650	0.000	0.000	0.000	0.000	0.000	0.000
643	A	876	HOH	0	-0.018	-0.033	47.513	-0.002	-0.002	0.000	0.000	0.000	0.000
644	A	877	HOH	0	0.001	-0.002	8.458	-0.113	-0.113	0.000	0.000	0.000	0.000
645	A	878	HOH	0	-0.024	-0.014	54.897	0.000	0.000	0.000	0.000	0.000	0.000
646	A	879	HOH	0	-0.035	-0.032	19.662	-0.005	-0.005	0.000	0.000	0.000	0.000
647	A	880	HOH	0	-0.020	-0.026	19.123	-0.006	-0.006	0.000	0.000	0.000	0.000
648	A	881	HOH	0	-0.005	-0.008	48.866	0.000	0.000	0.000	0.000	0.000	0.000
649	A	882	HOH	0	-0.066	-0.051	61.210	0.000	0.000	0.000	0.000	0.000	0.000
650	A	883	HOH	0	-0.005	-0.005	21.969	-0.010	-0.010	0.000	0.000	0.000	0.000
651	A	884	HOH	0	-0.020	-0.019	30.805	-0.005	-0.005	0.000	0.000	0.000	0.000
652	A	885	HOH	0	-0.011	-0.008	28.102	-0.004	-0.004	0.000	0.000	0.000	0.000
653	A	886	HOH	0	0.029	0.010	22.815	-0.006	-0.006	0.000	0.000	0.000	0.000
654	A	887	HOH	0	-0.022	-0.028	41.399	-0.002	-0.002	0.000	0.000	0.000	0.000
655	A	888	HOH	0	-0.023	-0.021	29.266	0.003	0.003	0.000	0.000	0.000	0.000
656	A	889	HOH	0	-0.033	-0.029	23.273	-0.008	-0.008	0.000	0.000	0.000	0.000
657	A	890	HOH	0	0.011	-0.004	25.265	-0.006	-0.006	0.000	0.000	0.000	0.000
658	A	891	HOH	0	0.004	-0.008	34.097	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	892	HOH	0	-0.044	-0.050	33.453	0.000	0.000	0.000	0.000	0.000	0.000
660	A	893	HOH	0	-0.035	-0.032	18.894	-0.008	-0.008	0.000	0.000	0.000	0.000
661	A	895	HOH	0	-0.016	-0.009	37.706	0.003	0.003	0.000	0.000	0.000	0.000
662	A	896	HOH	0	0.020	0.004	44.390	0.000	0.000	0.000	0.000	0.000	0.000
663	A	897	HOH	0	0.016	-0.002	32.212	-0.003	-0.003	0.000	0.000	0.000	0.000
664	A	898	HOH	0	-0.028	-0.029	36.278	0.002	0.002	0.000	0.000	0.000	0.000
665	A	899	HOH	0	-0.033	-0.041	62.180	0.000	0.000	0.000	0.000	0.000	0.000
666	A	900	HOH	0	-0.059	-0.037	57.142	0.000	0.000	0.000	0.000	0.000	0.000
667	A	902	HOH	0	0.002	-0.006	23.079	0.007	0.007	0.000	0.000	0.000	0.000
668	A	903	HOH	0	0.007	0.001	1.917	-8.252	-10.934	6.224	-2.151	-1.390	0.027
669	A	904	HOH	0	-0.023	-0.017	28.834	0.003	0.003	0.000	0.000	0.000	0.000
670	A	906	HOH	0	-0.033	-0.031	39.779	0.000	0.000	0.000	0.000	0.000	0.000
671	A	907	HOH	0	-0.005	-0.005	14.270	0.049	0.049	0.000	0.000	0.000	0.000
672	A	909	HOH	0	0.011	0.006	24.989	0.007	0.007	0.000	0.000	0.000	0.000
673	A	911	HOH	0	-0.023	-0.017	24.775	0.000	0.000	0.000	0.000	0.000	0.000
674	A	912	HOH	0	0.000	-0.012	33.435	-0.003	-0.003	0.000	0.000	0.000	0.000
675	A	914	HOH	0	-0.004	-0.012	21.063	-0.002	-0.002	0.000	0.000	0.000	0.000
676	A	915	HOH	0	0.000	-0.002	6.809	0.332	0.332	0.000	0.000	0.000	0.000
677	A	916	HOH	0	-0.031	-0.030	30.846	0.000	0.000	0.000	0.000	0.000	0.000
678	A	917	HOH	0	-0.025	-0.029	35.680	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	918	HOH	0	0.009	-0.003	54.528	-0.001	-0.001	0.000	0.000	0.000	0.000
680	A	919	HOH	0	-0.046	-0.042	21.317	0.000	0.000	0.000	0.000	0.000	0.000
681	A	920	HOH	0	0.029	0.017	18.824	0.000	0.000	0.000	0.000	0.000	0.000
682	A	921	HOH	0	-0.010	-0.013	77.886	0.000	0.000	0.000	0.000	0.000	0.000
683	A	922	HOH	0	0.032	0.018	36.538	-0.001	-0.001	0.000	0.000	0.000	0.000
684	A	924	HOH	0	-0.006	-0.016	14.233	-0.001	-0.001	0.000	0.000	0.000	0.000
685	A	925	HOH	0	-0.020	-0.027	37.158	0.003	0.003	0.000	0.000	0.000	0.000
686	A	926	HOH	0	-0.016	-0.025	37.641	0.003	0.003	0.000	0.000	0.000	0.000
687	A	927	HOH	0	-0.002	-0.008	20.502	0.007	0.007	0.000	0.000	0.000	0.000
688	A	928	HOH	0	-0.008	-0.011	49.645	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	930	HOH	0	-0.061	-0.046	29.548	-0.003	-0.003	0.000	0.000	0.000	0.000
690	A	931	HOH	0	-0.029	-0.026	27.785	0.002	0.002	0.000	0.000	0.000	0.000
691	A	932	HOH	0	-0.025	-0.021	26.090	0.001	0.001	0.000	0.000	0.000	0.000
692	A	933	HOH	0	-0.038	-0.035	78.840	0.000	0.000	0.000	0.000	0.000	0.000
693	A	934	HOH	0	0.004	-0.004	53.053	-0.001	-0.001	0.000	0.000	0.000	0.000
694	A	935	HOH	0	0.009	0.000	28.609	0.003	0.003	0.000	0.000	0.000	0.000
695	A	936	HOH	0	0.019	0.004	24.888	0.003	0.003	0.000	0.000	0.000	0.000
696	A	937	HOH	0	0.030	0.022	19.878	0.007	0.007	0.000	0.000	0.000	0.000
697	A	939	HOH	0	-0.037	-0.026	25.600	-0.002	-0.002	0.000	0.000	0.000	0.000
698	A	940	HOH	0	0.023	0.004	11.236	0.031	0.031	0.000	0.000	0.000	0.000
699	A	941	HOH	0	0.020	0.015	25.495	0.009	0.009	0.000	0.000	0.000	0.000
700	A	942	HOH	0	-0.007	-0.017	26.874	-0.004	-0.004	0.000	0.000	0.000	0.000
702	A	944	HOH	0	0.013	-0.005	22.302	0.011	0.011	0.000	0.000	0.000	0.000
703	A	945	HOH	0	-0.024	-0.019	55.131	0.000	0.000	0.000	0.000	0.000	0.000
704	A	947	HOH	0	-0.012	-0.021	47.555	0.001	0.001	0.000	0.000	0.000	0.000
705	A	949	HOH	0	0.005	-0.003	4.818	-0.329	-0.319	0.000	-0.002	-0.009	0.000
706	A	950	HOH	0	-0.020	-0.017	20.393	-0.004	-0.004	0.000	0.000	0.000	0.000
707	A	951	HOH	0	0.005	0.004	13.474	-0.003	-0.003	0.000	0.000	0.000	0.000
708	A	952	HOH	0	0.012	0.001	43.580	0.000	0.000	0.000	0.000	0.000	0.000
709	A	953	HOH	0	0.045	0.027	60.794	0.000	0.000	0.000	0.000	0.000	0.000
710	A	954	HOH	0	-0.004	-0.007	9.225	-0.021	-0.021	0.000	0.000	0.000	0.000
711	A	955	HOH	0	0.001	-0.009	59.126	0.000	0.000	0.000	0.000	0.000	0.000
712	A	957	HOH	0	-0.008	-0.004	37.992	0.002	0.002	0.000	0.000	0.000	0.000
713	A	958	HOH	0	0.047	0.030	38.200	0.002	0.002	0.000	0.000	0.000	0.000
714	A	962	HOH	0	0.000	-0.004	45.023	0.000	0.000	0.000	0.000	0.000	0.000
715	A	963	HOH	0	-0.007	-0.028	39.168	-0.002	-0.002	0.000	0.000	0.000	0.000
716	A	964	HOH	0	0.016	0.000	20.507	0.008	0.008	0.000	0.000	0.000	0.000
717	A	965	HOH	0	-0.011	-0.008	28.892	-0.003	-0.003	0.000	0.000	0.000	0.000
718	A	966	HOH	0	0.005	-0.015	22.766	-0.002	-0.002	0.000	0.000	0.000	0.000
719	A	967	HOH	0	0.021	0.013	56.257	0.000	0.000	0.000	0.000	0.000	0.000
720	A	970	HOH	0	-0.040	-0.027	42.318	0.000	0.000	0.000	0.000	0.000	0.000
721	A	971	HOH	0	0.017	0.009	74.623	0.000	0.000	0.000	0.000	0.000	0.000
722	A	972	HOH	0	0.036	0.012	13.565	0.045	0.045	0.000	0.000	0.000	0.000
723	A	973	HOH	0	0.022	0.011	27.321	0.007	0.007	0.000	0.000	0.000	0.000
724	A	974	HOH	0	0.002	0.001	34.018	0.001	0.001	0.000	0.000	0.000	0.000
725	A	975	HOH	0	-0.018	-0.015	50.485	0.000	0.000	0.000	0.000	0.000	0.000
726	A	976	HOH	0	0.009	0.002	67.245	-0.001	-0.001	0.000	0.000	0.000	0.000
727	A	977	HOH	0	0.004	-0.001	32.695	0.000	0.000	0.000	0.000	0.000	0.000
728	A	978	HOH	0	0.023	0.017	27.132	0.005	0.005	0.000	0.000	0.000	0.000
729	A	979	HOH	0	-0.012	-0.014	60.486	0.000	0.000	0.000	0.000	0.000	0.000
730	A	980	HOH	0	-0.001	0.002	24.826	0.004	0.004	0.000	0.000	0.000	0.000
731	A	981	HOH	0	0.002	-0.004	45.350	-0.002	-0.002	0.000	0.000	0.000	0.000
732	A	982	HOH	0	-0.001	-0.009	38.936	0.001	0.001	0.000	0.000	0.000	0.000
733	A	983	HOH	0	-0.031	-0.020	50.487	0.000	0.000	0.000	0.000	0.000	0.000
734	A	984	HOH	0	-0.036	-0.030	35.777	0.003	0.003	0.000	0.000	0.000	0.000
735	A	985	HOH	0	0.008	-0.021	41.212	0.001	0.001	0.000	0.000	0.000	0.000
736	A	986	HOH	0	0.018	0.007	22.533	0.006	0.006	0.000	0.000	0.000	0.000
737	A	987	HOH	0	0.043	0.020	41.828	0.001	0.001	0.000	0.000	0.000	0.000
738	A	989	HOH	0	0.018	0.001	34.203	0.001	0.001	0.000	0.000	0.000	0.000
739	A	990	HOH	0	0.010	0.001	23.676	-0.006	-0.006	0.000	0.000	0.000	0.000
740	A	992	HOH	0	-0.047	-0.037	17.828	-0.002	-0.002	0.000	0.000	0.000	0.000
741	A	993	HOH	0	0.005	-0.003	55.398	0.000	0.000	0.000	0.000	0.000	0.000
742	A	994	HOH	0	-0.015	-0.019	16.650	-0.018	-0.018	0.000	0.000	0.000	0.000
743	A	995	HOH	0	0.006	0.000	50.819	0.000	0.000	0.000	0.000	0.000	0.000
744	A	996	HOH	0	-0.017	-0.024	29.441	-0.003	-0.003	0.000	0.000	0.000	0.000
745	A	997	HOH	0	0.010	-0.008	34.565	0.002	0.002	0.000	0.000	0.000	0.000
746	A	998	HOH	0	-0.020	-0.022	45.856	0.001	0.001	0.000	0.000	0.000	0.000
747	A	999	HOH	0	-0.058	-0.041	35.479	0.002	0.002	0.000	0.000	0.000	0.000
748	A	1000	HOH	0	0.000	0.000	36.915	0.000	0.000	0.000	0.000	0.000	0.000
749	A	1001	HOH	0	-0.032	-0.028	54.606	0.000	0.000	0.000	0.000	0.000	0.000
750	A	1002	HOH	0	-0.020	-0.026	8.179	-0.130	-0.130	0.000	0.000	0.000	0.000
751	A	1003	HOH	0	-0.027	-0.021	25.876	-0.006	-0.006	0.000	0.000	0.000	0.000
752	A	1004	HOH	0	-0.015	-0.022	33.218	0.001	0.001	0.000	0.000	0.000	0.000
753	A	1005	HOH	0	-0.022	-0.017	27.796	0.008	0.008	0.000	0.000	0.000	0.000
754	A	1006	HOH	0	-0.008	-0.007	62.090	0.000	0.000	0.000	0.000	0.000	0.000
755	A	1007	HOH	0	-0.017	-0.012	31.146	-0.002	-0.002	0.000	0.000	0.000	0.000
756	A	1008	HOH	0	-0.012	-0.018	56.090	0.000	0.000	0.000	0.000	0.000	0.000
757	A	701	VVJ	0	-0.060	-0.008	51.225	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #701(A:943:HOH )