FMO DATABASE

FMODB ID: MMQZZ

Calculation Name: 5RLN-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 3-(acetylamino)-4-fluorobenzoic acid

ligand 3-letter code: NZG

PDB ID: 5RLN

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	773
LigandResidueName	NZG
LigandFragmentNumber	701
LigandCharge	NZG=-1,CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13424950.523367
FMO2-HF: Nuclear repulsion	13181465.116761
FMO2-HF: Total energy	-243485.406606
FMO2-MP2: Total energy	-244177.762681

3D Structure

Snapshot

Ligand structure

NZG

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.
-30.955	-38.840	21.000	-7.698	-5.416	0.011

Interactive mode: IFIE and PIEDA for fragment #701(A:929:HOH )

Summations of interaction energy for fragment #701(A:929: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.
-30.955	-38.84	21	-7.698	-5.416	-0.011

Interaction energy analysis for fragmet #701(A:929:HOH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.009

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	-0.007	-0.011	20.609	-0.010	-0.010	0.000	0.000	0.000	0.000
2	A	2	VAL	0	-0.009	0.005	19.245	0.017	0.017	0.000	0.000	0.000	0.000
3	A	3	GLY	0	0.033	0.015	17.081	-0.017	-0.017	0.000	0.000	0.000	0.000
4	A	4	ALA	0	0.003	0.008	15.576	0.013	0.013	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.869	-0.844	17.382	0.113	0.113	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.014	-0.016	16.800	0.042	0.042	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.024	-0.043	18.583	0.018	0.018	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.015	-0.038	21.288	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.030	-0.012	15.359	0.052	0.052	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.005	0.009	18.810	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.059	0.018	17.828	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.050	-0.019	21.083	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.010	0.005	21.959	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.010	-0.004	24.408	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.940	0.971	21.282	0.093	0.093	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.044	0.005	23.440	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.030	-0.007	24.728	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.009	-0.008	26.999	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.083	-0.026	23.374	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.006	0.005	22.011	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.759	0.848	15.385	0.239	0.239	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.877	0.955	19.184	0.110	0.110	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.023	0.029	18.980	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.026	-0.003	15.851	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.006	-0.004	20.456	0.019	0.019	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.039	-0.008	23.331	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.042	-0.020	24.973	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.926	0.946	28.255	-0.100	-0.100	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.049	0.029	25.365	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.019	-0.009	26.919	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.012	0.015	28.151	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.829	-0.923	30.219	0.052	0.052	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.003	0.010	27.843	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.000	-0.002	30.045	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.039	-0.018	32.428	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.045	-0.033	33.009	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.008	0.005	30.446	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.021	0.007	33.631	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	HIS	1	0.804	0.900	27.795	0.021	0.021	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.932	0.968	31.851	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.014	0.020	29.873	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.016	-0.001	28.095	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.009	0.000	25.027	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.054	0.016	25.773	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.017	-0.003	25.289	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.029	0.028	26.929	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.020	-0.013	29.671	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.056	-0.047	30.645	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.059	0.028	33.175	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.087	-0.008	36.080	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.015	-0.006	37.954	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.004	0.004	40.023	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.027	-0.002	43.063	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.000	0.011	43.417	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.060	0.000	42.843	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.849	-0.918	40.579	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.012	0.007	39.834	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.010	-0.029	34.925	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.802	-0.867	35.041	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.054	0.003	32.886	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.046	-0.062	35.611	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.077	-0.023	38.373	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.038	-0.015	36.187	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.009	-0.019	39.537	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.008	0.008	36.118	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.006	-0.003	39.331	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.013	0.004	41.360	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.005	-0.015	36.807	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.011	0.012	36.339	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.010	-0.010	32.084	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.023	0.012	38.393	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	CYS	0	0.025	0.025	41.519	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.997	0.972	43.025	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.067	-0.047	46.172	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.090	0.035	45.068	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.866	0.976	44.497	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.039	0.047	44.712	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.011	0.004	47.547	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.011	-0.002	45.669	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.040	-0.043	43.508	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.012	0.013	39.332	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.006	0.020	40.180	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.023	-0.015	34.536	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.036	0.008	35.440	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.057	0.015	36.858	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.029	-0.019	37.101	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.043	0.028	35.541	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.012	-0.015	31.877	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.035	0.022	30.530	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.030	-0.002	31.205	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.098	0.047	28.995	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.012	0.002	26.345	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.012	-0.005	23.482	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.899	0.959	27.339	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.025	0.040	30.092	0.003	0.003	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.013	-0.008	25.723	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.013	0.001	26.401	0.002	0.002	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.052	0.022	27.962	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.861	-0.927	25.673	0.076	0.076	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.012	-0.006	21.957	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.045	0.017	25.236	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.040	0.042	28.366	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.018	0.017	21.737	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.017	-0.005	24.722	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.046	-0.030	25.625	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	112	CYS	0	0.013	0.061	26.716	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.746	-0.785	28.011	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.010	-0.017	22.884	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.024	0.002	27.740	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.021	0.003	30.648	0.002	0.002	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.066	0.029	29.716	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.044	0.008	29.019	0.004	0.004	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.746	-0.840	27.087	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.016	-0.025	23.677	0.000	0.000	0.000	0.000	0.000	0.000
115	A	121	ILE	0	0.017	0.026	24.534	0.010	0.010	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.033	0.046	25.411	0.013	0.013	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.008	-0.002	21.219	0.016	0.016	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.011	-0.029	20.576	0.024	0.024	0.000	0.000	0.000	0.000
119	A	125	THR	0	-0.018	-0.015	22.312	0.016	0.016	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.040	0.015	21.475	0.013	0.013	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.018	-0.001	19.436	0.032	0.032	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.693	-0.829	14.073	0.331	0.331	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.913	0.960	14.423	-0.359	-0.359	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.020	0.004	16.112	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.871	0.966	16.271	-0.226	-0.226	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.012	0.013	10.898	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.017	0.011	14.696	-0.066	-0.066	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.020	-0.001	17.434	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.008	0.003	15.295	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.747	-0.857	13.778	-0.240	-0.240	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.014	-0.019	16.431	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.057	0.020	20.126	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.923	0.977	15.082	0.329	0.329	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.018	-0.014	19.326	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.006	0.000	20.686	0.007	0.007	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.756	-0.826	21.251	-0.134	-0.134	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.806	-0.867	20.289	-0.235	-0.235	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.001	-0.021	23.621	0.003	0.003	0.000	0.000	0.000	0.000
139	A	145	PHE	0	-0.022	-0.013	26.289	0.011	0.011	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.803	0.878	22.991	0.224	0.224	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.009	-0.004	26.991	0.005	0.005	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.070	-0.015	30.028	0.009	0.009	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.022	-0.015	30.701	0.010	0.010	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.030	-0.008	34.597	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.003	-0.014	35.002	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.006	-0.003	36.952	0.007	0.007	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.025	0.007	38.533	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.016	-0.005	40.027	0.006	0.006	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.823	0.904	42.569	0.060	0.060	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.833	-0.915	46.177	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.020	-0.009	43.990	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.030	0.002	46.236	0.002	0.002	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.032	-0.013	46.323	0.001	0.001	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.862	-0.913	43.178	-0.074	-0.074	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.854	0.908	41.399	0.063	0.063	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.854	-0.912	42.307	-0.061	-0.061	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.030	-0.012	39.968	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.047	0.026	44.368	0.002	0.002	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.004	-0.008	39.286	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.015	-0.007	43.518	0.005	0.005	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.016	-0.024	36.811	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.804	-0.871	38.256	-0.088	-0.088	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.017	0.005	41.775	0.002	0.002	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.010	-0.009	43.261	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.897	0.952	36.354	0.089	0.089	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.009	0.003	36.539	0.002	0.002	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.957	0.964	37.644	0.060	0.060	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.006	0.012	33.454	0.003	0.003	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.020	-0.016	33.405	0.002	0.002	0.000	0.000	0.000	0.000
170	A	176	LEU	0	0.003	0.016	34.626	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.045	0.019	33.189	0.000	0.000	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.816	0.884	31.903	0.070	0.070	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.103	-0.061	29.191	0.003	0.003	0.000	0.000	0.000	0.000
174	A	180	TYR	0	0.022	0.024	28.458	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.026	-0.012	26.336	0.007	0.007	0.000	0.000	0.000	0.000
176	A	182	PHE	0	0.010	0.007	27.562	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	183	THR	0	0.015	0.008	27.057	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.035	0.032	29.459	0.006	0.006	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.109	-0.078	27.876	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.024	0.074	33.782	0.007	0.007	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.101	0.001	34.520	0.002	0.002	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.050	-0.043	28.820	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.023	0.018	30.579	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.051	0.034	28.811	0.005	0.005	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.897	-0.957	24.149	-0.236	-0.236	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.029	0.066	29.007	0.014	0.014	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.046	-0.018	30.395	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.014	0.004	32.988	0.005	0.005	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.767	-0.867	36.179	-0.074	-0.074	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.830	0.898	38.821	0.052	0.052	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.024	0.092	42.378	0.003	0.003	0.000	0.000	0.000	0.000
192	A	206	ACE	0	-0.010	-0.015	50.517	0.001	0.001	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.030	-0.032	48.095	0.000	0.000	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.010	0.019	47.160	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	209	VAL	0	0.026	-0.032	40.888	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.013	0.006	39.431	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.049	-0.033	38.062	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.901	0.943	32.015	0.108	0.108	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.041	-0.020	33.477	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.076	-0.051	28.125	0.001	0.001	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.030	0.022	30.111	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	216	THR	0	-0.012	-0.015	32.684	0.004	0.004	0.000	0.000	0.000	0.000
203	A	217	TYR	0	-0.004	0.002	36.106	0.002	0.002	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.882	0.940	37.865	0.081	0.081	0.000	0.000	0.000	0.000
205	A	219	LEU	0	0.007	0.000	36.704	0.000	0.000	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.018	0.000	40.054	0.009	0.009	0.000	0.000	0.000	0.000
207	A	221	VAL	0	-0.001	-0.002	41.851	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.001	0.009	43.314	0.001	0.001	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.833	-0.912	37.961	-0.111	-0.111	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.007	-0.007	32.826	0.004	0.004	0.000	0.000	0.000	0.000
211	A	225	PHE	0	0.030	0.003	33.513	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	226	VAL	0	-0.007	-0.015	29.517	0.007	0.007	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.027	-0.011	28.229	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.016	-0.010	23.491	0.000	0.000	0.000	0.000	0.000	0.000
215	A	229	SER	0	0.006	0.010	23.716	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.074	-0.030	16.143	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.010	-0.004	16.964	0.028	0.028	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.015	0.012	15.806	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.033	0.015	11.236	0.046	0.046	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.043	0.017	11.113	0.041	0.041	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.033	0.007	9.318	-0.223	-0.223	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.030	-0.020	6.044	0.351	0.351	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.008	0.016	5.157	0.293	0.293	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.003	0.030	7.269	-0.449	-0.449	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.045	-0.041	9.959	-0.035	-0.035	0.000	0.000	0.000	0.000
226	A	240	LEU	0	0.002	0.005	12.478	-0.051	-0.051	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.006	0.021	9.428	0.065	0.065	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.016	-0.015	12.085	-0.130	-0.130	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.025	0.003	15.121	0.075	0.075	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.829	-0.871	14.663	0.753	0.753	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.028	0.021	18.942	0.002	0.002	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.094	-0.078	16.638	0.001	0.001	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.045	0.015	23.426	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.921	0.962	21.599	-0.304	-0.304	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.031	0.021	23.461	0.024	0.024	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.015	-0.003	18.831	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.017	0.000	18.839	0.022	0.022	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.012	0.015	18.470	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	253	TYR	0	-0.014	-0.018	21.779	0.006	0.006	0.000	0.000	0.000	0.000
240	A	254	PRO	0	0.013	0.016	25.282	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.008	0.009	27.627	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	256	LEU	0	0.001	-0.008	30.700	0.001	0.001	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.033	-0.008	33.955	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.004	0.000	30.162	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.023	0.005	33.465	0.000	0.000	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.843	-0.933	34.879	0.034	0.034	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.777	-0.831	34.305	0.006	0.006	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.039	-0.023	29.782	0.000	0.000	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.071	0.030	32.028	0.008	0.008	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.038	-0.020	33.850	0.007	0.007	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.042	-0.029	28.776	0.008	0.008	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.067	0.044	29.058	0.009	0.009	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.020	0.013	29.388	0.011	0.011	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.041	-0.039	26.955	0.017	0.017	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.037	0.014	24.849	0.014	0.014	0.000	0.000	0.000	0.000
256	A	270	GLN	0	0.000	0.024	24.512	0.011	0.011	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.904	0.947	24.693	-0.131	-0.131	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.022	-0.002	19.778	0.022	0.022	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.056	0.026	20.313	0.036	0.036	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.068	-0.034	21.742	0.020	0.020	0.000	0.000	0.000	0.000
261	A	275	GLN	0	-0.002	-0.008	20.268	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.839	0.949	11.953	-0.881	-0.881	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.004	-0.016	14.959	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.017	0.010	16.908	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.021	-0.024	19.472	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.019	0.003	21.720	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	281	GLN	0	-0.008	-0.009	24.322	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.029	-0.007	26.861	0.002	0.002	0.000	0.000	0.000	0.000
269	A	283	PRO	0	-0.007	0.017	28.664	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.008	0.009	31.204	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.037	0.018	32.166	0.003	0.003	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.038	-0.024	31.153	0.002	0.002	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.007	0.021	30.702	0.005	0.005	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.873	0.956	25.183	0.006	0.006	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.049	0.026	25.363	0.005	0.005	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.013	-0.002	26.221	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.007	0.006	22.833	0.004	0.004	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.021	-0.007	21.956	0.009	0.009	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.018	0.004	22.863	0.006	0.006	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.080	0.032	25.022	0.003	0.003	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.041	-0.009	20.280	0.011	0.011	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.026	-0.014	22.416	0.014	0.014	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.021	-0.002	23.652	0.001	0.001	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.007	-0.011	25.794	0.008	0.008	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.014	-0.037	22.518	0.016	0.016	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.054	0.050	23.286	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.030	0.023	23.441	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.054	-0.003	19.076	0.006	0.006	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.874	0.948	12.107	0.094	0.094	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.036	-0.019	16.012	0.045	0.045	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.004	0.011	11.715	-0.043	-0.043	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.021	-0.033	14.636	0.043	0.043	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.017	-0.027	12.334	-0.062	-0.062	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.033	0.011	15.451	0.059	0.059	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.069	-0.014	16.674	-0.059	-0.059	0.000	0.000	0.000	0.000
296	A	310	SER	0	-0.002	-0.018	17.843	-0.038	-0.038	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.079	0.024	19.484	0.016	0.016	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.048	0.045	22.129	0.009	0.009	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.017	0.009	21.472	0.013	0.013	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.052	0.023	18.197	0.015	0.015	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.711	-0.849	21.095	-0.149	-0.149	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.031	-0.004	24.570	0.013	0.013	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.023	-0.004	20.114	0.015	0.015	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.050	-0.015	22.488	0.003	0.003	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.817	-0.909	24.645	-0.065	-0.065	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.853	0.952	26.677	0.024	0.024	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.029	-0.001	24.335	0.009	0.009	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.018	0.003	26.462	0.004	0.004	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.855	0.956	29.067	0.014	0.014	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.108	-0.081	28.829	0.004	0.004	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.011	0.012	23.776	0.008	0.008	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.002	-0.002	26.731	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.073	0.034	26.550	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.877	-0.931	26.421	-0.053	-0.053	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.862	0.927	23.390	0.019	0.019	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.060	-0.005	21.839	0.002	0.002	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.039	-0.029	19.222	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.841	0.906	19.500	0.212	0.212	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.017	-0.018	14.725	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.035	0.018	17.938	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.035	-0.013	17.146	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.060	0.018	18.660	0.036	0.036	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.932	0.974	20.282	0.336	0.336	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.018	0.009	21.747	-0.012	-0.012	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.904	0.960	18.093	0.356	0.356	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.012	-0.013	24.675	0.018	0.018	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.921	-0.951	25.786	-0.134	-0.134	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.086	-0.045	23.882	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	343	PHE	0	-0.008	-0.015	24.610	0.009	0.009	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.824	-0.902	25.549	-0.152	-0.152	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.785	0.888	27.942	0.080	0.080	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.019	-0.004	22.892	0.009	0.009	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.934	0.966	23.687	0.111	0.111	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.064	0.034	22.130	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.047	-0.021	18.613	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.014	-0.007	18.774	-0.028	-0.028	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.023	-0.021	12.674	0.023	0.023	0.000	0.000	0.000	0.000
338	A	352	LEU	0	0.002	-0.011	15.078	0.008	0.008	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.796	-0.827	17.020	-0.083	-0.083	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.036	-0.024	17.596	-0.015	-0.015	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.017	-0.037	18.184	0.011	0.011	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.000	0.009	14.308	-0.029	-0.029	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.039	0.012	16.609	0.013	0.013	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.008	0.003	13.876	-0.039	-0.039	0.000	0.000	0.000	0.000
345	A	359	THR	0	-0.021	-0.005	15.295	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.048	0.018	11.243	-0.082	-0.082	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.022	-0.010	11.359	-0.205	-0.205	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.047	-0.014	13.005	-0.076	-0.076	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.018	0.004	9.037	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.043	0.024	9.246	-0.293	-0.293	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.889	-0.928	4.081	-5.768	-5.660	0.000	-0.043	-0.065	0.000
352	A	366	THR	0	-0.024	-0.012	6.509	0.568	0.568	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.026	0.022	6.890	0.133	0.133	0.000	0.000	0.000	0.000
354	A	368	ALA	0	0.007	0.009	9.234	-0.178	-0.178	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.748	-0.838	12.374	0.374	0.374	0.000	0.000	0.000	0.000
356	A	370	ILE	0	-0.016	-0.027	15.113	0.054	0.054	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.019	0.028	10.262	-0.054	-0.054	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.006	-0.004	13.685	0.040	0.040	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.004	-0.010	13.084	-0.059	-0.059	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.713	-0.812	16.179	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.743	-0.804	19.177	-0.111	-0.111	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.016	0.005	16.320	-0.017	-0.017	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.032	0.020	20.165	0.003	0.003	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.052	0.004	21.573	0.002	0.002	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.014	0.011	16.476	-0.029	-0.029	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.011	0.001	16.830	0.023	0.023	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.038	-0.031	15.511	0.003	0.003	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.005	-0.014	12.467	0.003	0.003	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.763	-0.826	11.712	-0.339	-0.339	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.049	-0.007	11.234	-0.062	-0.062	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.034	0.025	9.263	-0.010	-0.010	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.017	-0.011	7.334	0.018	0.018	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.016	0.005	6.442	-0.526	-0.526	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.039	-0.009	6.709	-0.056	-0.056	0.000	0.000	0.000	0.000
375	A	389	ALA	0	0.001	0.008	3.036	1.437	2.156	0.046	-0.392	-0.372	0.000
376	A	390	ARG	1	0.846	0.923	1.719	-11.209	-17.790	12.869	-4.162	-2.126	-0.047
377	A	391	LEU	0	0.028	0.024	4.323	0.731	0.772	-0.001	-0.006	-0.034	0.000
378	A	392	ARG	1	0.850	0.937	1.852	-17.788	-20.016	8.086	-3.082	-2.776	0.036
379	A	393	ALA	0	0.013	-0.006	6.845	-0.361	-0.361	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.753	0.873	10.602	-0.217	-0.217	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.781	0.876	13.913	-0.347	-0.347	0.000	0.000	0.000	0.000
382	A	396	TYR	0	-0.001	-0.005	7.587	0.101	0.101	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.014	0.007	14.495	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.017	-0.007	12.317	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.034	0.006	18.415	0.006	0.006	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.027	0.004	21.359	-0.023	-0.023	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.703	-0.828	23.758	0.029	0.029	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.039	0.027	25.778	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.015	0.017	27.046	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.052	-0.035	28.051	-0.012	-0.012	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.006	0.006	28.385	0.004	0.004	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.012	0.031	24.654	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.029	0.008	21.690	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.028	-0.012	23.742	0.011	0.011	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.816	0.920	21.197	0.045	0.045	0.000	0.000	0.000	0.000
396	A	410	THR	0	0.013	-0.006	25.994	0.012	0.012	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.013	0.010	25.607	0.004	0.004	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.075	-0.004	28.344	0.008	0.008	0.000	0.000	0.000	0.000
399	A	413	THR	0	-0.022	-0.023	30.008	0.001	0.001	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.834	0.938	33.448	0.033	0.033	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.077	0.041	33.799	0.003	0.003	0.000	0.000	0.000	0.000
402	A	416	THR	0	-0.022	-0.015	33.027	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	417	LEU	0	0.003	0.007	25.212	0.005	0.005	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.746	-0.855	29.797	0.006	0.006	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.050	0.007	27.464	0.002	0.002	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.847	-0.880	25.841	0.063	0.063	0.000	0.000	0.000	0.000
407	A	421	TYR	0	-0.004	-0.020	24.646	0.014	0.014	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.029	0.017	23.057	-0.009	-0.009	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.029	0.009	18.059	0.007	0.007	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.031	-0.006	16.596	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.012	0.017	16.948	0.016	0.016	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.075	-0.032	19.600	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.880	0.940	22.272	-0.091	-0.091	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.032	0.011	19.790	0.003	0.003	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.007	-0.006	21.953	-0.012	-0.012	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.828	0.905	25.537	-0.054	-0.054	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.058	-0.037	26.084	0.001	0.001	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.023	-0.008	23.802	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.022	0.039	27.773	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.045	-0.025	25.308	0.013	0.013	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.807	-0.866	22.707	0.193	0.193	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.040	-0.001	22.786	-0.006	-0.006	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.030	0.010	27.297	-0.005	-0.005	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.035	0.003	28.050	0.000	0.000	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.076	0.022	31.509	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.002	0.009	35.038	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	441	CYS	0	0.005	0.008	35.802	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.931	0.962	36.491	-0.016	-0.016	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.791	0.910	32.173	0.020	0.020	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.043	-0.014	38.368	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.065	0.057	40.615	0.003	0.003	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.056	0.010	43.414	0.000	0.000	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.728	-0.845	44.728	0.000	0.000	0.000	0.000	0.000	0.000
434	A	448	ILE	0	-0.013	0.001	40.189	0.001	0.001	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.020	-0.014	39.263	0.001	0.001	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.815	-0.891	40.987	0.014	0.014	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.035	-0.010	42.335	0.001	0.001	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.034	0.013	37.321	0.001	0.001	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.053	-0.027	38.270	0.004	0.004	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.042	0.028	39.179	0.003	0.003	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.065	-0.003	38.381	0.001	0.001	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.035	-0.029	34.326	0.001	0.001	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.062	-0.049	31.650	0.002	0.002	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.813	-0.898	35.907	0.046	0.046	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.013	-0.007	38.481	0.000	0.000	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.850	0.929	36.157	-0.045	-0.045	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.048	-0.009	35.050	0.001	0.001	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.871	0.928	37.779	-0.031	-0.031	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.013	-0.005	39.508	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.026	0.023	40.190	0.003	0.003	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.785	0.891	41.520	0.006	0.006	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.758	-0.866	44.458	0.007	0.007	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.800	0.892	46.930	-0.009	-0.009	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.041	-0.027	47.250	0.000	0.000	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.002	0.014	49.223	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.014	0.020	49.238	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.022	0.016	46.738	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.029	0.003	48.647	0.001	0.001	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.797	0.905	48.841	0.000	0.000	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.009	0.009	50.412	0.000	0.000	0.000	0.000	0.000	0.000
461	A	475	PHE	0	0.008	0.020	50.823	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.020	-0.002	51.734	0.000	0.000	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.872	0.926	50.970	0.010	0.010	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.018	0.039	51.416	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	479	VAL	0	-0.006	-0.002	52.569	0.001	0.001	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.006	0.019	47.163	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.023	-0.005	49.064	0.000	0.000	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.033	-0.002	44.119	0.000	0.000	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.805	-0.867	42.788	-0.055	-0.055	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.065	0.042	41.165	-0.003	-0.003	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.033	0.007	39.652	0.004	0.004	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.059	-0.019	39.105	0.004	0.004	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.011	0.005	41.087	0.001	0.001	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.033	-0.026	43.703	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.001	-0.030	46.495	0.002	0.002	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.957	0.970	49.098	0.036	0.036	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.031	0.025	51.635	0.000	0.000	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.037	0.018	47.673	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.019	-0.002	47.073	0.001	0.001	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.023	-0.008	50.602	0.000	0.000	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.053	0.020	53.061	0.000	0.000	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.017	-0.001	48.629	0.001	0.001	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.853	0.909	51.934	0.022	0.022	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.850	-0.912	54.191	-0.019	-0.019	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.022	0.011	51.410	0.001	0.001	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.021	0.000	50.153	0.001	0.001	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.064	-0.014	54.245	0.000	0.000	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.935	0.974	57.906	0.015	0.015	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.036	0.014	53.991	0.002	0.002	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.081	0.038	53.808	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.009	0.006	52.020	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.022	-0.026	47.309	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.931	0.969	48.976	0.022	0.022	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.866	0.947	45.612	0.022	0.022	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.029	-0.001	44.784	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.024	-0.005	38.705	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.006	-0.001	42.175	0.003	0.003	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.012	-0.032	37.329	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.008	-0.008	39.318	0.004	0.004	0.000	0.000	0.000	0.000
500	A	514	PRO	0	0.005	-0.001	37.379	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.008	0.016	37.327	-0.004	-0.004	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.048	0.014	34.817	0.003	0.003	0.000	0.000	0.000	0.000
503	A	517	SER	0	-0.002	-0.010	38.814	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.065	0.038	42.338	0.000	0.000	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.010	-0.002	38.249	0.005	0.005	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.007	0.012	42.131	0.000	0.000	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.028	-0.019	43.502	0.001	0.001	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.016	0.006	44.891	0.002	0.002	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.019	0.006	43.597	0.000	0.000	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.935	0.971	45.692	0.041	0.041	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.047	-0.032	48.887	0.001	0.001	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.030	-0.009	47.455	0.002	0.002	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.009	0.015	48.134	0.001	0.001	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.042	-0.005	45.168	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.004	0.003	40.775	-0.003	-0.003	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.011	0.008	39.355	0.002	0.002	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.001	0.008	34.438	-0.008	-0.008	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.004	0.018	33.466	0.005	0.005	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.017	0.002	33.979	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.735	-0.804	29.942	-0.054	-0.054	0.000	0.000	0.000	0.000
521	A	535	SER	0	0.018	0.022	29.848	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.039	-0.017	31.213	0.000	0.000	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.031	0.014	26.309	0.014	0.014	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.039	0.023	28.365	-0.008	-0.008	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.036	0.002	29.266	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.811	-0.879	32.498	-0.015	-0.015	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.056	0.011	34.780	-0.004	-0.004	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.828	-0.884	39.427	-0.020	-0.020	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.018	-0.035	42.870	0.002	0.002	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.005	0.003	40.075	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.022	0.008	43.112	0.003	0.003	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.037	0.009	39.687	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.013	0.026	43.681	0.002	0.002	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.097	0.025	42.474	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.068	-0.033	43.176	-0.003	-0.003	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.062	0.033	43.171	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.793	-0.820	44.599	-0.012	-0.012	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.011	0.016	40.577	0.002	0.002	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.083	0.030	38.104	0.001	0.001	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.070	-0.040	34.268	0.002	0.002	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.023	-0.039	37.208	0.000	0.000	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.008	0.018	39.880	0.001	0.001	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.066	0.066	33.414	0.001	0.001	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.051	0.023	35.096	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	559	ASN	0	-0.003	0.002	29.655	0.004	0.004	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.824	0.891	31.758	0.037	0.037	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.033	0.000	34.466	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.015	-0.019	32.835	0.000	0.000	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.018	0.018	31.074	0.000	0.000	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.015	0.000	34.155	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.018	-0.006	37.279	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.015	-0.024	35.217	0.000	0.000	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.820	0.904	31.510	0.028	0.028	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.027	0.021	37.027	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.872	0.929	38.266	0.028	0.028	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.038	-0.017	41.342	0.003	0.003	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.071	0.039	45.104	0.002	0.002	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.018	-0.017	41.873	-0.002	-0.002	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.016	0.042	45.619	0.002	0.002	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.064	-0.017	44.527	-0.002	-0.002	0.000	0.000	0.000	0.000
561	A	575	ILE	0	-0.001	0.005	46.814	0.002	0.002	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.045	-0.017	44.047	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.042	0.009	46.630	0.000	0.000	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.765	-0.878	45.268	-0.005	-0.005	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.825	0.931	47.538	0.004	0.004	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.740	-0.843	44.625	0.004	0.004	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.016	-0.013	41.136	0.001	0.001	0.000	0.000	0.000	0.000
568	A	582	TYR	0	-0.001	-0.005	45.223	0.000	0.000	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.788	-0.886	48.321	0.000	0.000	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.850	0.957	43.688	-0.005	-0.005	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.021	0.001	44.048	0.001	0.001	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.055	-0.005	45.865	0.000	0.000	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.020	-0.034	43.806	0.000	0.000	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.052	0.032	49.916	0.001	0.001	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.007	-0.005	52.968	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.028	-0.015	53.534	0.000	0.000	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.921	-0.960	56.380	-0.006	-0.006	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.956	-0.981	57.969	-0.014	-0.014	0.000	0.000	0.000	0.000
579	A	802	HOH	0	-0.007	-0.011	25.491	-0.006	-0.006	0.000	0.000	0.000	0.000
580	A	803	HOH	0	-0.050	-0.042	22.051	-0.007	-0.007	0.000	0.000	0.000	0.000
581	A	804	HOH	0	-0.045	-0.037	23.551	0.003	0.003	0.000	0.000	0.000	0.000
582	A	805	HOH	0	-0.037	-0.024	10.009	0.008	0.008	0.000	0.000	0.000	0.000
583	A	806	HOH	0	-0.006	-0.033	34.119	0.002	0.002	0.000	0.000	0.000	0.000
584	A	807	HOH	0	-0.008	-0.019	30.460	0.001	0.001	0.000	0.000	0.000	0.000
585	A	808	HOH	0	-0.042	-0.057	13.889	0.007	0.007	0.000	0.000	0.000	0.000
586	A	809	HOH	0	-0.014	-0.028	25.168	0.002	0.002	0.000	0.000	0.000	0.000
587	A	810	HOH	0	-0.025	-0.014	17.971	-0.013	-0.013	0.000	0.000	0.000	0.000
588	A	811	HOH	0	-0.021	-0.030	40.369	0.000	0.000	0.000	0.000	0.000	0.000
589	A	812	HOH	0	-0.012	-0.024	34.119	0.001	0.001	0.000	0.000	0.000	0.000
590	A	813	HOH	0	-0.006	-0.025	21.230	0.000	0.000	0.000	0.000	0.000	0.000
591	A	814	HOH	0	-0.025	-0.022	29.028	-0.004	-0.004	0.000	0.000	0.000	0.000
592	A	816	HOH	0	-0.037	-0.034	38.167	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	817	HOH	0	-0.027	-0.024	33.341	0.002	0.002	0.000	0.000	0.000	0.000
594	A	818	HOH	0	-0.011	-0.025	24.984	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	819	HOH	0	-0.017	-0.018	11.011	-0.002	-0.002	0.000	0.000	0.000	0.000
596	A	820	HOH	0	0.020	0.009	50.061	0.000	0.000	0.000	0.000	0.000	0.000
597	A	821	HOH	0	-0.039	-0.040	23.417	0.004	0.004	0.000	0.000	0.000	0.000
598	A	822	HOH	0	0.012	0.004	45.704	0.001	0.001	0.000	0.000	0.000	0.000
599	A	823	HOH	0	-0.002	-0.009	13.764	0.039	0.039	0.000	0.000	0.000	0.000
600	A	824	HOH	0	-0.033	-0.010	6.753	0.102	0.102	0.000	0.000	0.000	0.000
601	A	825	HOH	0	-0.027	-0.014	32.671	-0.002	-0.002	0.000	0.000	0.000	0.000
602	A	826	HOH	0	-0.018	-0.019	41.158	0.000	0.000	0.000	0.000	0.000	0.000
603	A	827	HOH	0	-0.019	-0.012	18.374	-0.014	-0.014	0.000	0.000	0.000	0.000
604	A	828	HOH	0	-0.013	-0.017	48.807	0.000	0.000	0.000	0.000	0.000	0.000
605	A	829	HOH	0	-0.026	-0.025	21.458	-0.009	-0.009	0.000	0.000	0.000	0.000
606	A	830	HOH	0	-0.034	-0.038	20.458	-0.011	-0.011	0.000	0.000	0.000	0.000
607	A	831	HOH	0	-0.009	-0.009	35.753	0.001	0.001	0.000	0.000	0.000	0.000
608	A	833	HOH	0	0.008	-0.006	33.289	-0.002	-0.002	0.000	0.000	0.000	0.000
609	A	834	HOH	0	-0.001	-0.012	16.519	0.013	0.013	0.000	0.000	0.000	0.000
610	A	836	HOH	0	0.009	-0.007	24.324	0.004	0.004	0.000	0.000	0.000	0.000
611	A	837	HOH	0	-0.026	-0.028	40.622	0.000	0.000	0.000	0.000	0.000	0.000
612	A	838	HOH	0	-0.019	-0.028	53.017	0.000	0.000	0.000	0.000	0.000	0.000
613	A	839	HOH	0	-0.030	-0.017	24.194	-0.007	-0.007	0.000	0.000	0.000	0.000
614	A	840	HOH	0	-0.018	-0.023	23.803	0.004	0.004	0.000	0.000	0.000	0.000
615	A	841	HOH	0	0.000	-0.008	42.921	0.001	0.001	0.000	0.000	0.000	0.000
616	A	842	HOH	0	-0.026	-0.037	33.195	0.001	0.001	0.000	0.000	0.000	0.000
617	A	843	HOH	0	-0.002	-0.004	5.993	0.330	0.330	0.000	0.000	0.000	0.000
618	A	844	HOH	0	-0.006	-0.018	51.182	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	845	HOH	0	0.028	0.011	52.411	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	846	HOH	0	-0.023	-0.024	27.932	0.004	0.004	0.000	0.000	0.000	0.000
621	A	847	HOH	0	-0.035	-0.024	4.022	0.951	0.984	0.000	-0.011	-0.022	0.000
622	A	848	HOH	0	0.003	-0.012	19.519	-0.011	-0.011	0.000	0.000	0.000	0.000
623	A	849	HOH	0	0.012	-0.010	19.099	-0.015	-0.015	0.000	0.000	0.000	0.000
624	A	850	HOH	0	-0.019	-0.033	24.518	0.002	0.002	0.000	0.000	0.000	0.000
625	A	851	HOH	0	-0.009	-0.018	54.147	0.000	0.000	0.000	0.000	0.000	0.000
626	A	852	HOH	0	0.013	-0.011	10.885	0.021	0.021	0.000	0.000	0.000	0.000
627	A	853	HOH	0	0.004	-0.010	36.689	0.001	0.001	0.000	0.000	0.000	0.000
628	A	854	HOH	0	0.007	0.004	26.518	-0.006	-0.006	0.000	0.000	0.000	0.000
629	A	855	HOH	0	-0.019	-0.012	35.714	0.002	0.002	0.000	0.000	0.000	0.000
630	A	856	HOH	0	0.004	-0.017	20.554	0.009	0.009	0.000	0.000	0.000	0.000
631	A	857	HOH	0	0.000	-0.006	55.442	0.000	0.000	0.000	0.000	0.000	0.000
632	A	858	HOH	0	-0.028	-0.026	26.885	-0.002	-0.002	0.000	0.000	0.000	0.000
633	A	859	HOH	0	-0.007	-0.008	31.241	0.002	0.002	0.000	0.000	0.000	0.000
634	A	860	HOH	0	-0.025	-0.027	16.155	-0.023	-0.023	0.000	0.000	0.000	0.000
635	A	861	HOH	0	-0.027	-0.021	26.263	0.004	0.004	0.000	0.000	0.000	0.000
636	A	862	HOH	0	-0.030	-0.035	43.542	0.000	0.000	0.000	0.000	0.000	0.000
637	A	863	HOH	0	-0.032	-0.028	32.945	0.000	0.000	0.000	0.000	0.000	0.000
638	A	864	HOH	0	-0.001	-0.004	32.685	0.003	0.003	0.000	0.000	0.000	0.000
639	A	866	HOH	0	-0.021	-0.023	42.672	0.000	0.000	0.000	0.000	0.000	0.000
640	A	867	HOH	0	-0.019	-0.032	50.713	0.000	0.000	0.000	0.000	0.000	0.000
641	A	868	HOH	0	-0.007	-0.015	30.938	-0.003	-0.003	0.000	0.000	0.000	0.000
642	A	869	HOH	0	-0.004	-0.014	26.156	0.001	0.001	0.000	0.000	0.000	0.000
643	A	870	HOH	0	-0.010	-0.010	42.835	0.001	0.001	0.000	0.000	0.000	0.000
644	A	871	HOH	0	0.011	0.005	20.730	-0.011	-0.011	0.000	0.000	0.000	0.000
645	A	872	HOH	0	-0.007	-0.017	19.189	0.002	0.002	0.000	0.000	0.000	0.000
646	A	873	HOH	0	0.015	-0.001	31.141	0.003	0.003	0.000	0.000	0.000	0.000
647	A	874	HOH	0	0.041	0.017	47.638	0.000	0.000	0.000	0.000	0.000	0.000
648	A	875	HOH	0	-0.027	-0.032	25.447	-0.002	-0.002	0.000	0.000	0.000	0.000
649	A	876	HOH	0	0.000	0.001	28.740	-0.003	-0.003	0.000	0.000	0.000	0.000
650	A	877	HOH	0	0.007	0.003	6.580	0.111	0.111	0.000	0.000	0.000	0.000
651	A	878	HOH	0	-0.009	-0.003	27.417	-0.005	-0.005	0.000	0.000	0.000	0.000
652	A	879	HOH	0	-0.009	-0.011	49.694	0.000	0.000	0.000	0.000	0.000	0.000
653	A	880	HOH	0	-0.018	-0.022	17.971	-0.008	-0.008	0.000	0.000	0.000	0.000
654	A	881	HOH	0	0.020	0.005	30.671	0.003	0.003	0.000	0.000	0.000	0.000
655	A	882	HOH	0	-0.002	-0.013	32.114	0.001	0.001	0.000	0.000	0.000	0.000
656	A	883	HOH	0	-0.056	-0.043	7.258	0.256	0.256	0.000	0.000	0.000	0.000
657	A	884	HOH	0	-0.024	-0.024	24.211	0.003	0.003	0.000	0.000	0.000	0.000
658	A	885	HOH	0	-0.018	-0.024	23.300	0.004	0.004	0.000	0.000	0.000	0.000
659	A	886	HOH	0	0.014	0.006	56.009	0.000	0.000	0.000	0.000	0.000	0.000
660	A	887	HOH	0	0.002	-0.010	55.669	0.000	0.000	0.000	0.000	0.000	0.000
661	A	888	HOH	0	-0.042	-0.037	18.718	0.000	0.000	0.000	0.000	0.000	0.000
662	A	890	HOH	0	-0.029	-0.015	39.667	0.000	0.000	0.000	0.000	0.000	0.000
663	A	891	HOH	0	0.010	-0.002	36.190	-0.002	-0.002	0.000	0.000	0.000	0.000
664	A	892	HOH	0	0.009	-0.001	42.571	0.001	0.001	0.000	0.000	0.000	0.000
665	A	893	HOH	0	0.024	0.013	43.753	0.001	0.001	0.000	0.000	0.000	0.000
666	A	894	HOH	0	-0.018	-0.014	32.010	0.003	0.003	0.000	0.000	0.000	0.000
667	A	895	HOH	0	-0.012	-0.017	51.471	-0.001	-0.001	0.000	0.000	0.000	0.000
668	A	896	HOH	0	-0.032	-0.030	46.833	-0.001	-0.001	0.000	0.000	0.000	0.000
669	A	897	HOH	0	0.043	0.025	33.192	0.001	0.001	0.000	0.000	0.000	0.000
670	A	898	HOH	0	0.001	-0.009	21.733	-0.003	-0.003	0.000	0.000	0.000	0.000
671	A	899	HOH	0	-0.015	-0.013	38.442	0.002	0.002	0.000	0.000	0.000	0.000
672	A	900	HOH	0	-0.004	-0.003	32.339	0.000	0.000	0.000	0.000	0.000	0.000
673	A	901	HOH	0	-0.008	-0.005	17.689	-0.001	-0.001	0.000	0.000	0.000	0.000
674	A	902	HOH	0	0.030	-0.001	21.270	0.004	0.004	0.000	0.000	0.000	0.000
675	A	903	HOH	0	0.002	-0.025	22.208	0.005	0.005	0.000	0.000	0.000	0.000
676	A	904	HOH	0	-0.008	-0.003	48.950	0.000	0.000	0.000	0.000	0.000	0.000
677	A	905	HOH	0	0.011	-0.007	39.305	0.001	0.001	0.000	0.000	0.000	0.000
678	A	906	HOH	0	-0.019	-0.026	4.601	1.164	1.187	0.000	-0.002	-0.021	0.000
679	A	907	HOH	0	0.002	-0.005	48.783	0.000	0.000	0.000	0.000	0.000	0.000
680	A	908	HOH	0	0.029	0.009	31.268	-0.001	-0.001	0.000	0.000	0.000	0.000
681	A	909	HOH	0	-0.004	-0.007	36.055	0.001	0.001	0.000	0.000	0.000	0.000
682	A	910	HOH	0	-0.033	-0.031	40.525	0.001	0.001	0.000	0.000	0.000	0.000
683	A	911	HOH	0	-0.024	-0.016	45.055	0.000	0.000	0.000	0.000	0.000	0.000
684	A	912	HOH	0	-0.014	-0.020	44.231	0.000	0.000	0.000	0.000	0.000	0.000
685	A	913	HOH	0	-0.033	-0.029	52.771	0.000	0.000	0.000	0.000	0.000	0.000
686	A	914	HOH	0	-0.019	-0.019	33.030	-0.002	-0.002	0.000	0.000	0.000	0.000
687	A	915	HOH	0	-0.024	-0.033	30.792	0.000	0.000	0.000	0.000	0.000	0.000
688	A	916	HOH	0	0.017	0.005	39.771	0.001	0.001	0.000	0.000	0.000	0.000
689	A	917	HOH	0	-0.018	-0.020	25.757	0.004	0.004	0.000	0.000	0.000	0.000
690	A	918	HOH	0	0.004	-0.002	17.920	0.006	0.006	0.000	0.000	0.000	0.000
691	A	919	HOH	0	-0.013	-0.011	30.718	-0.003	-0.003	0.000	0.000	0.000	0.000
692	A	920	HOH	0	-0.032	-0.023	19.737	0.008	0.008	0.000	0.000	0.000	0.000
693	A	921	HOH	0	-0.006	-0.011	34.673	-0.001	-0.001	0.000	0.000	0.000	0.000
694	A	922	HOH	0	-0.037	-0.042	49.215	-0.001	-0.001	0.000	0.000	0.000	0.000
695	A	923	HOH	0	-0.011	-0.020	25.552	0.003	0.003	0.000	0.000	0.000	0.000
696	A	924	HOH	0	0.022	0.013	31.021	0.001	0.001	0.000	0.000	0.000	0.000
697	A	925	HOH	0	-0.014	-0.019	33.769	0.000	0.000	0.000	0.000	0.000	0.000
698	A	926	HOH	0	-0.035	-0.031	26.156	0.005	0.005	0.000	0.000	0.000	0.000
699	A	927	HOH	0	-0.025	-0.019	31.076	0.000	0.000	0.000	0.000	0.000	0.000
700	A	928	HOH	0	-0.063	-0.052	41.625	0.001	0.001	0.000	0.000	0.000	0.000
702	A	930	HOH	0	0.003	-0.009	37.919	0.002	0.002	0.000	0.000	0.000	0.000
703	A	931	HOH	0	0.013	0.004	29.895	-0.001	-0.001	0.000	0.000	0.000	0.000
704	A	932	HOH	0	-0.044	-0.048	36.631	0.001	0.001	0.000	0.000	0.000	0.000
705	A	933	HOH	0	-0.031	-0.059	30.536	0.002	0.002	0.000	0.000	0.000	0.000
706	A	934	HOH	0	-0.017	-0.031	39.746	0.000	0.000	0.000	0.000	0.000	0.000
707	A	935	HOH	0	-0.034	-0.031	49.449	0.000	0.000	0.000	0.000	0.000	0.000
708	A	936	HOH	0	-0.021	-0.016	26.966	0.003	0.003	0.000	0.000	0.000	0.000
709	A	937	HOH	0	0.003	-0.015	15.682	-0.016	-0.016	0.000	0.000	0.000	0.000
710	A	939	HOH	0	-0.031	-0.027	31.910	-0.001	-0.001	0.000	0.000	0.000	0.000
711	A	940	HOH	0	-0.037	-0.026	30.192	-0.001	-0.001	0.000	0.000	0.000	0.000
712	A	941	HOH	0	-0.006	-0.008	56.043	0.000	0.000	0.000	0.000	0.000	0.000
713	A	942	HOH	0	-0.030	-0.031	42.508	0.000	0.000	0.000	0.000	0.000	0.000
714	A	943	HOH	0	0.013	0.004	6.827	-0.129	-0.129	0.000	0.000	0.000	0.000
715	A	944	HOH	0	0.009	0.003	57.041	0.000	0.000	0.000	0.000	0.000	0.000
716	A	945	HOH	0	0.035	0.018	23.202	-0.007	-0.007	0.000	0.000	0.000	0.000
717	A	946	HOH	0	0.006	-0.002	32.787	0.001	0.001	0.000	0.000	0.000	0.000
718	A	947	HOH	0	-0.023	-0.024	51.215	0.000	0.000	0.000	0.000	0.000	0.000
719	A	948	HOH	0	-0.013	-0.016	49.563	0.000	0.000	0.000	0.000	0.000	0.000
720	A	949	HOH	0	-0.014	-0.015	28.982	0.000	0.000	0.000	0.000	0.000	0.000
721	A	950	HOH	0	0.003	-0.012	55.090	-0.001	-0.001	0.000	0.000	0.000	0.000
722	A	951	HOH	0	-0.034	-0.032	20.680	0.004	0.004	0.000	0.000	0.000	0.000
723	A	953	HOH	0	-0.004	-0.007	47.414	0.001	0.001	0.000	0.000	0.000	0.000
724	A	954	HOH	0	-0.010	-0.013	34.947	0.002	0.002	0.000	0.000	0.000	0.000
725	A	955	HOH	0	-0.026	-0.021	30.880	0.002	0.002	0.000	0.000	0.000	0.000
726	A	956	HOH	0	0.022	0.016	34.496	0.001	0.001	0.000	0.000	0.000	0.000
727	A	958	HOH	0	0.010	0.001	33.953	-0.001	-0.001	0.000	0.000	0.000	0.000
728	A	959	HOH	0	0.004	0.010	27.162	-0.005	-0.005	0.000	0.000	0.000	0.000
729	A	960	HOH	0	0.022	0.014	27.899	0.001	0.001	0.000	0.000	0.000	0.000
730	A	961	HOH	0	0.026	0.013	25.797	-0.005	-0.005	0.000	0.000	0.000	0.000
731	A	962	HOH	0	-0.025	-0.021	50.481	-0.001	-0.001	0.000	0.000	0.000	0.000
732	A	963	HOH	0	-0.011	-0.006	29.622	-0.003	-0.003	0.000	0.000	0.000	0.000
733	A	964	HOH	0	0.005	0.000	56.129	0.000	0.000	0.000	0.000	0.000	0.000
734	A	965	HOH	0	0.009	-0.016	18.130	0.001	0.001	0.000	0.000	0.000	0.000
735	A	966	HOH	0	-0.020	-0.014	32.661	0.001	0.001	0.000	0.000	0.000	0.000
736	A	967	HOH	0	-0.046	-0.029	44.508	0.001	0.001	0.000	0.000	0.000	0.000
737	A	968	HOH	0	-0.003	-0.005	48.454	0.000	0.000	0.000	0.000	0.000	0.000
738	A	969	HOH	0	-0.044	-0.037	30.851	0.002	0.002	0.000	0.000	0.000	0.000
739	A	970	HOH	0	-0.023	-0.024	55.474	0.000	0.000	0.000	0.000	0.000	0.000
740	A	971	HOH	0	-0.044	-0.030	30.179	0.003	0.003	0.000	0.000	0.000	0.000
741	A	972	HOH	0	0.025	0.020	21.397	-0.007	-0.007	0.000	0.000	0.000	0.000
742	A	973	HOH	0	0.000	0.001	32.858	-0.001	-0.001	0.000	0.000	0.000	0.000
743	A	974	HOH	0	0.028	0.007	44.928	0.000	0.000	0.000	0.000	0.000	0.000
744	A	975	HOH	0	-0.031	-0.030	34.420	0.002	0.002	0.000	0.000	0.000	0.000
745	A	976	HOH	0	0.009	-0.004	24.995	0.006	0.006	0.000	0.000	0.000	0.000
746	A	977	HOH	0	-0.045	-0.031	19.253	-0.009	-0.009	0.000	0.000	0.000	0.000
747	A	978	HOH	0	0.039	0.019	19.189	-0.009	-0.009	0.000	0.000	0.000	0.000
748	A	979	HOH	0	0.034	0.019	54.311	0.000	0.000	0.000	0.000	0.000	0.000
749	A	981	HOH	0	-0.003	-0.014	23.556	-0.006	-0.006	0.000	0.000	0.000	0.000
750	A	982	HOH	0	0.006	0.006	7.137	0.286	0.286	0.000	0.000	0.000	0.000
751	A	983	HOH	0	-0.013	-0.016	53.177	0.001	0.001	0.000	0.000	0.000	0.000
752	A	984	HOH	0	-0.058	-0.055	35.823	-0.002	-0.002	0.000	0.000	0.000	0.000
753	A	985	HOH	0	0.029	0.028	36.077	-0.001	-0.001	0.000	0.000	0.000	0.000
754	A	986	HOH	0	-0.037	-0.025	29.043	0.004	0.004	0.000	0.000	0.000	0.000
755	A	987	HOH	0	-0.009	-0.010	28.256	0.003	0.003	0.000	0.000	0.000	0.000
756	A	988	HOH	0	-0.004	-0.008	43.076	-0.001	-0.001	0.000	0.000	0.000	0.000
757	A	989	HOH	0	0.017	-0.009	12.249	0.085	0.085	0.000	0.000	0.000	0.000
758	A	990	HOH	0	0.005	-0.016	45.994	-0.001	-0.001	0.000	0.000	0.000	0.000
759	A	991	HOH	0	0.006	0.002	35.382	0.001	0.001	0.000	0.000	0.000	0.000
760	A	992	HOH	0	0.001	-0.016	25.027	0.004	0.004	0.000	0.000	0.000	0.000
761	A	993	HOH	0	0.024	0.018	29.496	0.003	0.003	0.000	0.000	0.000	0.000
762	A	995	HOH	0	0.022	0.006	21.867	0.009	0.009	0.000	0.000	0.000	0.000
763	A	996	HOH	0	-0.010	-0.021	27.310	-0.005	-0.005	0.000	0.000	0.000	0.000
764	A	997	HOH	0	0.016	0.008	7.234	-0.266	-0.266	0.000	0.000	0.000	0.000
765	A	998	HOH	0	0.028	0.015	50.817	-0.001	-0.001	0.000	0.000	0.000	0.000
766	A	999	HOH	0	0.041	0.028	53.943	0.000	0.000	0.000	0.000	0.000	0.000
767	A	1000	HOH	0	-0.008	-0.014	44.187	0.001	0.001	0.000	0.000	0.000	0.000
768	A	1001	HOH	0	0.004	0.001	42.793	0.000	0.000	0.000	0.000	0.000	0.000
769	A	1002	HOH	0	0.019	0.011	9.677	0.092	0.092	0.000	0.000	0.000	0.000
770	A	1003	HOH	0	-0.033	-0.025	24.795	-0.006	-0.006	0.000	0.000	0.000	0.000
771	A	1004	HOH	0	0.001	0.000	22.362	0.002	0.002	0.000	0.000	0.000	0.000
772	A	1005	HOH	0	-0.019	-0.010	34.905	-0.002	-0.002	0.000	0.000	0.000	0.000
773	A	701	NZG	-1	-0.814	-0.896	32.667	0.019	0.019	0.000	0.000	0.000	0.000

Graph

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Highlights

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Interactive mode: IFIE and PIEDA for fragment #701(A:929:HOH )