FMO DATABASE

FMODB ID: 596JZ

Calculation Name: 7JIV-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-(acryloylamino)-2-methyl-n-[(1r)-1-(naphthalen-1-yl)ethyl]benzamide

ligand 3-letter code: VBY

PDB ID: 7JIV

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-08-24

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	421
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5115913.55254
FMO2-HF: Nuclear repulsion	4980662.911486
FMO2-HF: Total energy	-135250.641054
FMO2-MP2: Total energy	-135635.3847

3D Structure

Snapshot

Ligand structure

VBY

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.
-159.500	-112.536	86.033	-43.327	-89.660	0.080

Interactive mode: IFIE and PIEDA for fragment #421(A:501:VBY )

Summations of interaction energy for fragment #421(A:501:VBY )

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.
-159.5	-112.536	86.033	-43.327	-89.66	-0.08

Interaction energy analysis for fragmet #421(A:501:VBY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.078 / q_NPA : -0.026

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	4	THR	0	-0.053	-0.049	45.697	0.002	0.002	0.000	0.000	0.000	0.000
2	A	5	ILE	0	-0.034	0.014	40.192	0.000	0.000	0.000	0.000	0.000	0.000
3	A	6	LYS	1	0.929	0.962	43.201	0.092	0.092	0.000	0.000	0.000	0.000
4	A	7	VAL	0	-0.024	-0.001	37.777	0.002	0.002	0.000	0.000	0.000	0.000
5	A	8	PHE	0	0.039	0.017	37.036	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	9	THR	0	0.021	0.028	34.395	0.000	0.000	0.000	0.000	0.000	0.000
7	A	10	THR	0	0.019	0.013	30.678	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.055	0.035	28.436	0.013	0.013	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.717	-0.824	27.509	-0.380	-0.380	0.000	0.000	0.000	0.000
10	A	13	ASN	0	-0.056	-0.028	29.118	0.002	0.002	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.034	-0.003	30.686	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.002	-0.006	33.636	0.035	0.035	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.052	-0.011	34.501	0.003	0.003	0.000	0.000	0.000	0.000
14	A	17	HIS	1	0.797	0.874	34.852	0.242	0.242	0.000	0.000	0.000	0.000
15	A	18	THR	0	-0.001	0.012	38.896	0.003	0.003	0.000	0.000	0.000	0.000
16	A	19	GLN	0	-0.006	0.002	38.366	0.009	0.009	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.016	-0.018	41.775	0.002	0.002	0.000	0.000	0.000	0.000
18	A	21	VAL	0	-0.006	0.014	39.080	0.001	0.001	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.767	-0.879	42.476	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	23	MET	0	0.005	0.010	42.514	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.093	-0.065	43.203	0.011	0.011	0.000	0.000	0.000	0.000
22	A	25	MET	0	0.015	0.009	41.125	0.010	0.010	0.000	0.000	0.000	0.000
23	A	26	THR	0	-0.018	-0.024	35.993	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	27	TYR	0	0.060	0.012	34.189	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	28	GLY	0	-0.002	-0.009	33.584	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	29	GLN	0	-0.074	-0.033	34.352	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.010	0.012	37.660	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	31	PHE	0	0.001	-0.015	34.460	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.032	0.031	32.513	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	33	PRO	0	-0.037	-0.036	27.405	0.006	0.006	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.015	0.011	29.519	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	35	TYR	0	-0.037	-0.025	24.418	0.011	0.011	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.001	0.000	28.384	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.816	-0.902	26.623	-0.180	-0.180	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.064	0.035	23.559	0.004	0.004	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.056	-0.026	23.713	0.030	0.030	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.820	-0.898	25.140	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	41	VAL	0	-0.012	-0.006	26.974	0.026	0.026	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.016	-0.008	28.680	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.919	0.951	29.255	-0.123	-0.123	0.000	0.000	0.000	0.000
41	A	44	ILE	0	-0.018	0.005	31.573	0.013	0.013	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.879	0.939	35.042	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.008	0.008	37.879	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	HIS	0	0.036	0.022	36.397	0.003	0.003	0.000	0.000	0.000	0.000
45	A	48	ASN	0	0.081	0.017	40.405	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	49	SER	0	-0.016	-0.002	39.034	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	50	HIS	0	0.018	0.022	34.989	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.792	-0.905	38.589	-0.098	-0.098	0.000	0.000	0.000	0.000
49	A	52	GLY	0	-0.027	-0.016	40.807	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.823	0.910	35.272	0.083	0.083	0.000	0.000	0.000	0.000
51	A	54	THR	0	0.044	0.021	32.636	0.008	0.008	0.000	0.000	0.000	0.000
52	A	55	PHE	0	-0.053	-0.028	31.646	0.001	0.001	0.000	0.000	0.000	0.000
53	A	56	TYR	0	0.003	-0.010	26.864	0.003	0.003	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.005	-0.008	29.609	0.032	0.032	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.013	-0.002	25.839	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	59	PRO	0	-0.011	-0.017	27.689	0.012	0.012	0.000	0.000	0.000	0.000
57	A	60	ASN	0	-0.038	-0.013	30.674	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.826	-0.911	33.635	-0.202	-0.202	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.807	-0.885	34.329	-0.300	-0.300	0.000	0.000	0.000	0.000
60	A	63	THR	0	0.050	0.034	34.724	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.031	0.024	32.241	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.829	0.897	30.159	0.234	0.234	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.015	0.020	30.008	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.795	-0.894	31.174	-0.316	-0.316	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.010	-0.010	26.815	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	69	PHE	0	-0.010	0.003	24.900	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.918	-0.955	26.964	-0.476	-0.476	0.000	0.000	0.000	0.000
68	A	71	TYR	0	0.008	0.001	26.235	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	72	TYR	0	-0.051	-0.057	22.231	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.055	-0.014	22.208	-0.128	-0.128	0.000	0.000	0.000	0.000
71	A	74	THR	0	0.031	0.010	20.207	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	75	THR	0	0.012	0.006	22.901	0.037	0.037	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.788	-0.843	18.716	-0.431	-0.431	0.000	0.000	0.000	0.000
74	A	77	PRO	0	0.045	0.019	21.788	0.014	0.014	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.038	-0.022	18.779	0.048	0.048	0.000	0.000	0.000	0.000
76	A	79	PHE	0	0.009	0.010	17.370	0.042	0.042	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.025	0.014	19.716	0.006	0.006	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.039	0.015	21.653	0.010	0.010	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.766	0.861	14.443	0.606	0.606	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.009	-0.008	17.297	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	84	MET	0	-0.017	0.009	18.964	0.025	0.025	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.004	0.003	17.986	0.047	0.047	0.000	0.000	0.000	0.000
83	A	86	ALA	0	0.063	0.047	15.307	0.058	0.058	0.000	0.000	0.000	0.000
84	A	87	LEU	0	0.019	0.016	16.721	0.017	0.017	0.000	0.000	0.000	0.000
85	A	88	ASN	0	-0.042	-0.029	19.771	0.012	0.012	0.000	0.000	0.000	0.000
86	A	89	HIS	0	-0.025	-0.006	16.566	0.073	0.073	0.000	0.000	0.000	0.000
87	A	90	THR	0	0.019	-0.001	15.419	0.027	0.027	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.806	0.889	18.001	0.108	0.108	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.830	0.909	20.577	0.018	0.018	0.000	0.000	0.000	0.000
90	A	93	TRP	0	-0.055	-0.028	12.294	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.858	0.930	19.031	0.113	0.113	0.000	0.000	0.000	0.000
92	A	95	TYR	0	0.038	-0.013	17.046	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	96	PRO	0	-0.009	0.019	19.311	0.013	0.013	0.000	0.000	0.000	0.000
94	A	97	GLN	0	0.006	-0.021	21.207	-0.077	-0.077	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.029	-0.024	19.746	0.062	0.062	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.021	-0.008	21.271	-0.108	-0.108	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.038	0.011	22.867	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.032	0.002	18.104	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	102	THR	0	0.010	0.007	19.972	0.075	0.075	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.023	-0.003	16.421	-0.171	-0.171	0.000	0.000	0.000	0.000
101	A	104	ILE	0	-0.018	-0.016	13.083	0.046	0.046	0.000	0.000	0.000	0.000
102	A	105	LYS	1	0.867	0.946	15.157	0.009	0.009	0.000	0.000	0.000	0.000
103	A	106	TRP	0	0.012	0.030	9.520	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	107	ALA	0	0.018	0.009	12.958	0.100	0.100	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.738	-0.788	12.202	0.063	0.063	0.000	0.000	0.000	0.000
106	A	109	ASN	0	0.035	0.022	7.025	-0.123	-0.123	0.000	0.000	0.000	0.000
107	A	110	ASN	0	0.056	0.045	7.348	-0.459	-0.459	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.028	0.017	6.191	-0.324	-0.324	0.000	0.000	0.000	0.000
109	A	112	TYR	0	-0.013	-0.023	4.609	-0.572	-0.342	0.000	-0.013	-0.217	0.000
110	A	113	LEU	0	-0.004	0.003	6.729	-0.148	-0.148	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.024	0.013	10.045	0.063	0.063	0.000	0.000	0.000	0.000
112	A	115	THR	0	0.019	0.008	7.844	0.120	0.120	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.013	0.016	9.965	0.049	0.049	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.022	0.008	11.508	0.174	0.174	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.021	-0.008	13.676	0.151	0.151	0.000	0.000	0.000	0.000
116	A	119	THR	0	0.004	-0.007	11.767	0.098	0.098	0.000	0.000	0.000	0.000
117	A	120	LEU	0	0.009	0.002	14.272	0.121	0.121	0.000	0.000	0.000	0.000
118	A	121	GLN	0	-0.062	-0.003	16.730	0.233	0.233	0.000	0.000	0.000	0.000
119	A	122	GLN	0	-0.045	0.000	16.002	0.196	0.196	0.000	0.000	0.000	0.000
120	A	123	ILE	0	0.001	0.004	15.110	0.018	0.018	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.880	-0.890	19.193	-0.807	-0.807	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.017	-0.022	17.479	-0.109	-0.109	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.933	0.975	21.483	0.894	0.894	0.000	0.000	0.000	0.000
124	A	127	PHE	0	0.002	-0.019	17.960	-0.070	-0.070	0.000	0.000	0.000	0.000
125	A	128	ASN	0	-0.001	-0.002	22.640	0.134	0.134	0.000	0.000	0.000	0.000
126	A	129	PRO	0	0.058	0.033	20.979	0.053	0.053	0.000	0.000	0.000	0.000
127	A	130	PRO	0	0.033	0.017	24.266	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.004	0.017	23.070	0.006	0.006	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.014	-0.013	17.801	0.003	0.003	0.000	0.000	0.000	0.000
130	A	133	GLN	0	0.020	0.021	21.873	-0.079	-0.079	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.775	-0.850	24.779	-0.520	-0.520	0.000	0.000	0.000	0.000
132	A	135	ALA	0	-0.024	-0.013	21.783	0.028	0.028	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.026	-0.011	19.943	0.010	0.010	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.036	0.012	22.446	0.012	0.012	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.982	0.995	25.016	0.485	0.485	0.000	0.000	0.000	0.000
136	A	139	ALA	0	0.005	-0.001	20.337	0.031	0.031	0.000	0.000	0.000	0.000
137	A	140	ARG	1	0.833	0.936	22.466	0.682	0.682	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.044	-0.014	23.737	0.030	0.030	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.016	0.007	23.995	0.047	0.047	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-0.969	-0.978	23.962	-0.341	-0.341	0.000	0.000	0.000	0.000
141	A	144	ALA	0	0.051	0.020	18.948	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.001	0.021	19.070	-0.069	-0.069	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.046	0.023	18.935	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.045	0.030	17.820	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	148	CYS	0	-0.032	-0.014	14.841	-0.132	-0.132	0.000	0.000	0.000	0.000
146	A	149	ALA	0	-0.033	-0.006	14.529	-0.077	-0.077	0.000	0.000	0.000	0.000
147	A	150	LEU	0	0.022	0.011	15.988	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.005	0.004	11.520	-0.115	-0.115	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.019	0.000	9.915	-0.167	-0.167	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.010	0.011	12.053	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	154	TYR	0	-0.001	-0.041	14.247	0.025	0.025	0.000	0.000	0.000	0.000
152	A	155	CYS	0	-0.100	-0.034	8.828	-0.347	-0.347	0.000	0.000	0.000	0.000
153	A	156	ASN	0	-0.036	-0.002	9.301	0.078	0.078	0.000	0.000	0.000	0.000
154	A	157	LYS	1	0.821	0.922	3.473	-0.592	-0.295	0.003	-0.036	-0.264	0.000
155	A	158	THR	0	-0.002	0.016	9.245	-0.068	-0.068	0.000	0.000	0.000	0.000
156	A	159	VAL	0	0.042	0.017	9.771	0.020	0.020	0.000	0.000	0.000	0.000
157	A	160	GLY	0	-0.015	0.012	10.114	0.220	0.220	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.814	-0.878	5.813	1.845	1.845	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.032	0.036	2.992	-2.131	-1.118	0.070	-0.251	-0.832	0.000
160	A	163	GLY	0	0.052	0.022	2.794	-1.887	0.477	1.261	-1.164	-2.462	-0.012
161	A	164	ASP	-1	-0.694	-0.789	1.815	-44.518	-42.471	17.805	-6.863	-12.989	-0.065
162	A	165	VAL	0	0.019	0.006	3.817	0.993	1.506	0.076	0.087	-0.676	0.002
163	A	166	ARG	1	0.820	0.898	3.991	13.507	14.098	0.000	-0.042	-0.550	0.000
164	A	167	GLU	-1	-0.737	-0.824	1.875	-33.904	-34.989	10.427	-4.192	-5.150	-0.050
165	A	168	THR	0	0.011	-0.017	6.525	1.832	1.832	0.000	0.000	0.000	0.000
166	A	169	MET	0	-0.035	-0.009	9.137	0.848	0.848	0.000	0.000	0.000	0.000
167	A	170	SER	0	0.000	0.004	9.441	0.865	0.865	0.000	0.000	0.000	0.000
168	A	171	TYR	0	0.050	0.023	8.134	0.604	0.604	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.008	0.000	12.166	0.457	0.457	0.000	0.000	0.000	0.000
170	A	173	PHE	0	0.008	-0.016	12.632	0.254	0.254	0.000	0.000	0.000	0.000
171	A	174	GLN	0	-0.034	-0.015	11.573	0.443	0.443	0.000	0.000	0.000	0.000
172	A	175	HIS	0	-0.053	-0.019	15.606	0.341	0.341	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.004	-0.004	18.967	0.151	0.151	0.000	0.000	0.000	0.000
174	A	177	ASN	0	-0.105	-0.043	20.952	0.014	0.014	0.000	0.000	0.000	0.000
175	A	178	LEU	0	0.030	-0.006	18.051	0.011	0.011	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.757	-0.842	22.469	-1.011	-1.011	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.053	-0.030	25.446	0.020	0.020	0.000	0.000	0.000	0.000
178	A	181	CYS	0	-0.059	0.001	21.458	0.019	0.019	0.000	0.000	0.000	0.000
179	A	182	LYS	1	0.796	0.880	23.532	0.659	0.659	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.830	0.921	15.495	1.531	1.531	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.021	0.006	22.390	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	185	LEU	0	0.005	-0.005	18.156	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	186	ASN	0	0.017	-0.015	22.540	0.023	0.023	0.000	0.000	0.000	0.000
184	A	187	VAL	0	0.005	-0.003	20.847	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	188	VAL	0	0.028	0.021	23.456	0.039	0.039	0.000	0.000	0.000	0.000
186	A	189	CYS	0	-0.071	-0.038	24.985	0.021	0.021	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.963	0.968	26.610	0.263	0.263	0.000	0.000	0.000	0.000
188	A	191	THR	0	0.033	0.027	29.006	0.015	0.015	0.000	0.000	0.000	0.000
189	A	192	CYS	0	0.025	0.012	27.027	0.014	0.014	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.063	0.050	29.195	0.001	0.001	0.000	0.000	0.000	0.000
191	A	194	GLN	0	0.005	0.007	27.897	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	195	GLN	0	-0.024	-0.007	25.489	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	196	GLN	0	0.046	0.024	25.226	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	197	THR	0	-0.025	-0.014	22.294	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	198	THR	0	-0.017	-0.020	23.932	0.012	0.012	0.000	0.000	0.000	0.000
196	A	199	LEU	0	0.006	0.009	17.575	0.004	0.004	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.975	0.977	21.524	0.924	0.924	0.000	0.000	0.000	0.000
198	A	201	GLY	0	0.074	0.050	20.506	-0.101	-0.101	0.000	0.000	0.000	0.000
199	A	202	VAL	0	0.039	0.002	14.177	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.923	-0.960	15.372	-1.966	-1.966	0.000	0.000	0.000	0.000
201	A	204	ALA	0	-0.051	-0.025	16.591	0.059	0.059	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.016	0.009	15.135	0.097	0.097	0.000	0.000	0.000	0.000
203	A	206	MET	0	-0.026	0.008	9.498	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	207	TYR	0	-0.003	-0.008	11.866	0.183	0.183	0.000	0.000	0.000	0.000
205	A	208	MET	0	0.000	0.024	3.210	-0.732	-0.091	0.084	-0.130	-0.594	0.001
206	A	209	GLY	0	-0.031	-0.021	8.262	0.293	0.293	0.000	0.000	0.000	0.000
207	A	210	THR	0	-0.043	-0.029	9.330	0.424	0.424	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.059	0.044	7.315	-0.341	-0.341	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.026	0.006	11.288	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	213	TYR	0	0.016	-0.040	15.180	-0.051	-0.051	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.840	-0.927	17.357	-0.521	-0.521	0.000	0.000	0.000	0.000
212	A	215	GLN	0	-0.034	-0.029	17.112	0.059	0.059	0.000	0.000	0.000	0.000
213	A	216	PHE	0	0.011	0.003	15.850	0.006	0.006	0.000	0.000	0.000	0.000
214	A	217	LYS	1	0.830	0.925	18.245	0.701	0.701	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.853	0.924	21.851	0.488	0.488	0.000	0.000	0.000	0.000
216	A	219	GLY	0	0.028	0.021	20.696	0.043	0.043	0.000	0.000	0.000	0.000
217	A	220	VAL	0	-0.052	-0.017	15.301	0.040	0.040	0.000	0.000	0.000	0.000
218	A	221	GLN	0	-0.014	0.003	17.260	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	222	ILE	0	0.021	0.012	14.787	-0.052	-0.052	0.000	0.000	0.000	0.000
220	A	223	PRO	0	0.027	-0.002	15.089	0.074	0.074	0.000	0.000	0.000	0.000
221	A	224	CYS	0	-0.004	0.023	18.043	-0.082	-0.082	0.000	0.000	0.000	0.000
222	A	225	THR	0	0.061	0.020	21.486	0.048	0.048	0.000	0.000	0.000	0.000
223	A	226	CYS	0	-0.083	-0.048	22.921	0.047	0.047	0.000	0.000	0.000	0.000
224	A	227	GLY	0	0.040	0.025	22.910	0.042	0.042	0.000	0.000	0.000	0.000
225	A	228	LYS	1	0.865	0.913	22.303	0.236	0.236	0.000	0.000	0.000	0.000
226	A	229	GLN	0	0.046	0.017	17.073	-0.064	-0.064	0.000	0.000	0.000	0.000
227	A	230	ALA	0	-0.047	-0.026	20.343	0.029	0.029	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.017	-0.014	20.406	0.003	0.003	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.961	1.006	15.714	1.196	1.196	0.000	0.000	0.000	0.000
230	A	233	TYR	0	0.061	0.033	19.767	0.015	0.015	0.000	0.000	0.000	0.000
231	A	234	LEU	0	-0.030	0.005	20.167	-0.024	-0.024	0.000	0.000	0.000	0.000
232	A	235	VAL	0	-0.015	-0.009	22.119	0.063	0.063	0.000	0.000	0.000	0.000
233	A	236	GLN	0	0.048	0.032	24.991	0.042	0.042	0.000	0.000	0.000	0.000
234	A	237	GLN	0	-0.026	-0.010	19.849	-0.064	-0.064	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.846	-0.928	23.878	-0.601	-0.601	0.000	0.000	0.000	0.000
236	A	239	SER	0	0.054	0.008	19.923	-0.037	-0.037	0.000	0.000	0.000	0.000
237	A	240	PRO	0	0.054	0.045	21.340	0.039	0.039	0.000	0.000	0.000	0.000
238	A	241	PHE	0	0.019	0.025	15.324	0.028	0.028	0.000	0.000	0.000	0.000
239	A	242	VAL	0	-0.027	0.007	16.127	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	243	MET	0	-0.022	0.012	7.616	0.111	0.111	0.000	0.000	0.000	0.000
241	A	244	MET	0	-0.071	0.012	11.360	-0.158	-0.158	0.000	0.000	0.000	0.000
242	A	245	SER	0	0.025	-0.009	5.826	0.034	0.034	0.000	0.000	0.000	0.000
243	A	246	ALA	0	0.015	-0.001	6.077	0.166	0.166	0.000	0.000	0.000	0.000
244	A	247	PRO	0	0.039	0.041	2.813	-3.419	-0.287	0.910	-1.127	-2.915	0.012
245	A	248	PRO	0	0.007	0.043	2.487	-7.669	-4.014	4.941	-1.665	-6.931	0.018
246	A	249	ALA	0	0.030	0.032	4.948	0.554	0.692	0.000	-0.016	-0.121	0.000
247	A	250	GLN	0	-0.013	-0.006	8.585	-0.495	-0.495	0.000	0.000	0.000	0.000
248	A	251	TYR	0	-0.006	-0.001	10.904	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	252	GLU	-1	-0.864	-0.927	12.755	-0.086	-0.086	0.000	0.000	0.000	0.000
250	A	253	LEU	0	-0.027	0.000	12.215	-0.071	-0.071	0.000	0.000	0.000	0.000
251	A	254	LYS	1	0.800	0.906	16.164	0.267	0.267	0.000	0.000	0.000	0.000
252	A	255	HIS	0	0.052	0.024	19.830	-0.050	-0.050	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.011	0.016	21.643	0.024	0.024	0.000	0.000	0.000	0.000
254	A	257	THR	0	-0.092	-0.059	19.506	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	258	PHE	0	-0.046	-0.017	14.617	-0.044	-0.044	0.000	0.000	0.000	0.000
256	A	259	THR	0	-0.039	-0.003	16.916	0.074	0.074	0.000	0.000	0.000	0.000
257	A	260	CYS	0	0.011	0.007	13.171	0.087	0.087	0.000	0.000	0.000	0.000
258	A	261	ALA	0	-0.004	0.000	10.491	-0.105	-0.105	0.000	0.000	0.000	0.000
259	A	262	SER	0	0.003	0.001	5.858	0.413	0.413	0.000	0.000	0.000	0.000
260	A	263	GLU	-1	-0.713	-0.800	7.046	-0.253	-0.253	0.000	0.000	0.000	0.000
261	A	264	TYR	0	-0.047	-0.038	2.574	-8.787	-2.809	4.038	-2.423	-7.593	-0.026
262	A	265	THR	0	-0.006	-0.005	5.468	0.788	0.788	0.000	0.000	0.000	0.000
263	A	266	GLY	0	0.022	0.012	5.953	0.148	0.148	0.000	0.000	0.000	0.000
264	A	267	ASN	0	0.018	0.010	3.733	-1.797	-1.160	0.007	-0.273	-0.371	-0.002
265	A	268	TYR	0	0.047	0.021	2.628	-8.925	2.258	6.162	-4.155	-13.189	0.015
266	A	269	GLN	0	0.028	0.024	1.785	-31.250	-35.465	26.716	-9.798	-12.702	0.091
267	A	270	CYS	0	-0.023	-0.006	2.919	-7.101	-7.961	0.637	2.211	-1.987	-0.004
268	A	271	GLY	0	0.038	0.041	3.522	-1.928	-1.645	0.002	-0.045	-0.239	0.000
269	A	272	HIS	0	-0.045	-0.023	5.093	-1.059	-0.924	0.000	-0.004	-0.130	0.000
270	A	273	TYR	0	0.027	-0.014	2.376	-3.243	-1.200	1.683	-0.896	-2.829	-0.007
271	A	274	LYS	1	0.837	0.954	7.203	0.485	0.485	0.000	0.000	0.000	0.000
272	A	275	HIS	0	0.038	0.020	9.172	-0.139	-0.139	0.000	0.000	0.000	0.000
273	A	276	ILE	0	0.004	0.010	11.679	0.254	0.254	0.000	0.000	0.000	0.000
274	A	277	THR	0	-0.004	-0.024	13.937	-0.106	-0.106	0.000	0.000	0.000	0.000
275	A	278	SER	0	0.010	0.001	16.826	0.129	0.129	0.000	0.000	0.000	0.000
276	A	279	LYS	1	0.871	0.939	19.734	0.615	0.615	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.731	-0.848	23.075	-0.348	-0.348	0.000	0.000	0.000	0.000
278	A	281	THR	0	0.000	-0.004	23.352	0.041	0.041	0.000	0.000	0.000	0.000
279	A	282	LEU	0	-0.004	0.022	17.967	-0.065	-0.065	0.000	0.000	0.000	0.000
280	A	283	TYR	0	-0.022	-0.034	19.062	0.094	0.094	0.000	0.000	0.000	0.000
281	A	284	CYS	0	0.014	0.007	14.715	-0.129	-0.129	0.000	0.000	0.000	0.000
282	A	285	ILE	0	0.005	0.006	15.053	0.109	0.109	0.000	0.000	0.000	0.000
283	A	286	ASP	-1	-0.777	-0.877	13.437	-0.378	-0.378	0.000	0.000	0.000	0.000
284	A	287	GLY	0	0.062	0.052	13.982	0.143	0.143	0.000	0.000	0.000	0.000
285	A	288	ALA	0	-0.037	-0.008	15.034	-0.037	-0.037	0.000	0.000	0.000	0.000
286	A	289	LEU	0	0.005	0.016	17.431	0.036	0.036	0.000	0.000	0.000	0.000
287	A	290	LEU	0	-0.017	-0.003	18.250	-0.087	-0.087	0.000	0.000	0.000	0.000
288	A	291	THR	0	0.002	0.000	18.490	0.060	0.060	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.848	0.925	19.959	0.202	0.202	0.000	0.000	0.000	0.000
290	A	293	SER	0	-0.013	-0.013	20.137	0.045	0.045	0.000	0.000	0.000	0.000
291	A	294	SER	0	0.022	0.014	21.985	-0.037	-0.037	0.000	0.000	0.000	0.000
292	A	295	GLU	-1	-0.781	-0.838	20.980	-0.240	-0.240	0.000	0.000	0.000	0.000
293	A	296	TYR	0	-0.023	-0.038	11.740	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.902	0.937	15.148	-0.063	-0.063	0.000	0.000	0.000	0.000
295	A	298	GLY	0	0.039	0.022	12.392	0.056	0.056	0.000	0.000	0.000	0.000
296	A	299	PRO	0	-0.019	0.007	7.399	-0.032	-0.032	0.000	0.000	0.000	0.000
297	A	300	ILE	0	0.034	0.026	7.275	-0.351	-0.351	0.000	0.000	0.000	0.000
298	A	301	THR	0	-0.002	-0.003	2.530	-1.763	-0.975	1.723	-0.592	-1.919	-0.004
299	A	302	ASP	-1	-0.670	-0.791	4.728	-7.153	-7.036	0.000	-0.007	-0.110	0.000
300	A	303	VAL	0	-0.003	-0.002	7.469	0.413	0.413	0.000	0.000	0.000	0.000
301	A	304	PHE	0	0.028	0.008	9.788	-0.133	-0.133	0.000	0.000	0.000	0.000
302	A	305	TYR	0	-0.025	-0.044	13.935	0.285	0.285	0.000	0.000	0.000	0.000
303	A	306	LYS	1	0.913	0.950	17.510	0.821	0.821	0.000	0.000	0.000	0.000
304	A	307	GLU	-1	-0.785	-0.836	20.851	-0.769	-0.769	0.000	0.000	0.000	0.000
305	A	308	ASN	0	-0.018	-0.018	22.792	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	309	SER	0	-0.008	-0.021	26.062	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	310	TYR	0	0.005	0.024	24.687	0.048	0.048	0.000	0.000	0.000	0.000
308	A	311	THR	0	0.020	-0.007	26.910	-0.031	-0.031	0.000	0.000	0.000	0.000
309	A	312	THR	0	-0.022	0.010	26.617	0.037	0.037	0.000	0.000	0.000	0.000
310	A	313	THR	0	-0.002	-0.010	28.518	0.016	0.016	0.000	0.000	0.000	0.000
311	A	314	ILE	0	-0.051	-0.032	26.595	0.033	0.033	0.000	0.000	0.000	0.000
312	A	315	LYS	0	0.015	0.024	30.686	-0.042	-0.042	0.000	0.000	0.000	0.000
313	A	602	HOH	0	-0.028	-0.034	23.499	0.009	0.009	0.000	0.000	0.000	0.000
314	A	603	HOH	0	-0.046	-0.030	24.770	0.010	0.010	0.000	0.000	0.000	0.000
315	A	605	HOH	0	-0.030	-0.036	12.444	0.043	0.043	0.000	0.000	0.000	0.000
316	A	606	HOH	0	-0.030	-0.023	2.629	-2.786	-2.015	0.758	-0.635	-0.893	-0.007
317	A	607	HOH	0	-0.035	-0.035	16.440	0.003	0.003	0.000	0.000	0.000	0.000
318	A	608	HOH	0	-0.043	-0.027	23.566	0.001	0.001	0.000	0.000	0.000	0.000
319	A	610	HOH	0	-0.037	-0.030	10.162	0.030	0.030	0.000	0.000	0.000	0.000
320	A	611	HOH	0	-0.039	-0.031	19.094	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	614	HOH	0	-0.004	-0.016	3.051	-2.760	-2.085	0.096	-0.339	-0.432	-0.002
322	A	616	HOH	0	0.004	-0.011	12.626	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	617	HOH	0	-0.040	-0.037	30.889	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	618	HOH	0	-0.020	-0.037	21.916	-0.020	-0.020	0.000	0.000	0.000	0.000
325	A	619	HOH	0	-0.020	-0.049	19.092	0.022	0.022	0.000	0.000	0.000	0.000
326	A	620	HOH	0	-0.026	-0.031	2.400	-0.923	1.178	2.151	-1.958	-2.294	-0.019
327	A	621	HOH	0	-0.020	-0.033	21.744	0.035	0.035	0.000	0.000	0.000	0.000
328	A	622	HOH	0	-0.043	-0.041	37.338	0.007	0.007	0.000	0.000	0.000	0.000
329	A	623	HOH	0	-0.015	-0.019	7.324	-0.203	-0.203	0.000	0.000	0.000	0.000
330	A	625	HOH	0	-0.026	-0.031	19.394	0.010	0.010	0.000	0.000	0.000	0.000
331	A	626	HOH	0	-0.046	-0.038	11.303	0.103	0.103	0.000	0.000	0.000	0.000
332	A	627	HOH	0	-0.017	-0.016	2.615	-2.015	0.439	1.150	-1.671	-1.933	-0.004
333	A	629	HOH	0	-0.037	-0.041	24.227	0.000	0.000	0.000	0.000	0.000	0.000
334	A	630	HOH	0	0.034	0.023	30.527	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	631	HOH	0	-0.011	-0.008	21.749	0.010	0.010	0.000	0.000	0.000	0.000
336	A	632	HOH	0	-0.012	-0.018	4.363	-0.064	-0.010	0.000	-0.012	-0.043	0.000
337	A	633	HOH	0	-0.050	-0.040	30.060	0.008	0.008	0.000	0.000	0.000	0.000
338	A	634	HOH	0	-0.039	-0.039	3.050	-1.241	-0.765	0.061	-0.218	-0.318	-0.001
339	A	635	HOH	0	-0.014	-0.021	2.655	0.362	1.056	0.219	-0.431	-0.482	-0.002
340	A	636	HOH	0	-0.008	0.000	26.177	0.007	0.007	0.000	0.000	0.000	0.000
341	A	637	HOH	0	-0.015	-0.018	8.958	0.165	0.165	0.000	0.000	0.000	0.000
342	A	638	HOH	0	-0.001	-0.004	16.657	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	639	HOH	0	-0.015	-0.025	23.288	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	640	HOH	0	-0.038	-0.033	6.416	-0.848	-0.848	0.000	0.000	0.000	0.000
345	A	642	HOH	0	-0.033	-0.037	2.508	1.295	4.027	0.325	-1.483	-1.574	-0.002
346	A	643	HOH	0	0.020	0.016	22.963	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	644	HOH	0	-0.034	-0.032	4.659	0.138	0.159	0.000	-0.002	-0.018	0.000
348	A	646	HOH	0	-0.001	-0.007	6.715	-0.129	-0.129	0.000	0.000	0.000	0.000
349	A	647	HOH	0	0.010	-0.002	2.451	-0.972	-0.028	0.914	-0.830	-1.028	-0.006
350	A	651	HOH	0	-0.040	-0.028	20.537	0.025	0.025	0.000	0.000	0.000	0.000
351	A	652	HOH	0	0.005	-0.004	22.107	-0.013	-0.013	0.000	0.000	0.000	0.000
352	A	653	HOH	0	-0.009	-0.005	2.920	0.489	2.451	0.257	-0.990	-1.228	-0.007
353	A	654	HOH	0	-0.017	-0.019	6.891	-0.172	-0.172	0.000	0.000	0.000	0.000
354	A	655	HOH	0	-0.005	-0.016	9.309	0.004	0.004	0.000	0.000	0.000	0.000
355	A	656	HOH	0	-0.057	-0.047	27.546	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	657	HOH	0	0.046	0.033	25.045	-0.017	-0.017	0.000	0.000	0.000	0.000
357	A	658	HOH	0	-0.038	-0.032	29.436	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	659	HOH	0	-0.051	-0.049	22.375	0.000	0.000	0.000	0.000	0.000	0.000
359	A	660	HOH	0	-0.034	-0.033	2.685	1.695	2.637	0.158	-0.541	-0.558	-0.001
360	A	661	HOH	0	-0.013	-0.013	6.048	-0.024	-0.024	0.000	0.000	0.000	0.000
361	A	662	HOH	0	-0.013	-0.009	12.214	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	663	HOH	0	0.001	-0.008	11.053	-0.109	-0.109	0.000	0.000	0.000	0.000
363	A	665	HOH	0	-0.014	-0.013	3.338	0.483	1.157	0.278	-0.353	-0.599	-0.001
364	A	667	HOH	0	-0.025	-0.026	6.820	-0.040	-0.040	0.000	0.000	0.000	0.000
365	A	669	HOH	0	0.005	-0.012	3.759	0.395	0.628	0.005	-0.059	-0.180	0.000
366	A	671	HOH	0	-0.040	-0.030	7.454	-0.146	-0.146	0.000	0.000	0.000	0.000
367	A	672	HOH	0	0.003	-0.006	16.812	0.020	0.020	0.000	0.000	0.000	0.000
368	A	673	HOH	0	-0.021	-0.023	22.344	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	674	HOH	0	-0.067	-0.060	25.625	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	676	HOH	0	0.001	0.000	30.090	-0.017	-0.017	0.000	0.000	0.000	0.000
371	A	677	HOH	0	-0.040	-0.024	2.220	-5.964	-4.725	2.255	-1.483	-2.010	0.009
372	A	678	HOH	0	-0.022	-0.012	18.875	0.004	0.004	0.000	0.000	0.000	0.000
373	A	679	HOH	0	0.001	-0.008	9.023	0.191	0.191	0.000	0.000	0.000	0.000
374	A	680	HOH	0	-0.001	-0.012	29.693	0.004	0.004	0.000	0.000	0.000	0.000
375	A	683	HOH	0	-0.022	-0.014	23.252	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	684	HOH	0	-0.014	-0.021	14.970	-0.011	-0.011	0.000	0.000	0.000	0.000
377	A	685	HOH	0	-0.011	-0.034	13.689	0.012	0.012	0.000	0.000	0.000	0.000
378	A	687	HOH	0	0.009	-0.010	8.448	-0.149	-0.149	0.000	0.000	0.000	0.000
379	A	689	HOH	0	-0.037	-0.025	13.327	-0.061	-0.061	0.000	0.000	0.000	0.000
380	A	690	HOH	0	0.011	-0.008	21.234	-0.029	-0.029	0.000	0.000	0.000	0.000
381	A	695	HOH	0	-0.016	-0.028	22.048	-0.036	-0.036	0.000	0.000	0.000	0.000
382	A	696	HOH	0	0.008	-0.019	13.977	0.075	0.075	0.000	0.000	0.000	0.000
383	A	697	HOH	0	-0.011	-0.006	26.894	0.005	0.005	0.000	0.000	0.000	0.000
384	A	698	HOH	0	-0.025	-0.019	17.007	0.034	0.034	0.000	0.000	0.000	0.000
385	A	700	HOH	0	-0.022	-0.018	5.439	-0.301	-0.301	0.000	0.000	0.000	0.000
386	A	701	HOH	0	0.029	0.017	25.802	-0.013	-0.013	0.000	0.000	0.000	0.000
387	A	702	HOH	0	0.003	-0.002	17.053	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	703	HOH	0	-0.016	-0.015	14.884	0.065	0.065	0.000	0.000	0.000	0.000
389	A	704	HOH	0	-0.047	-0.035	23.007	0.012	0.012	0.000	0.000	0.000	0.000
390	A	706	HOH	0	0.027	0.017	23.671	0.000	0.000	0.000	0.000	0.000	0.000
391	A	707	HOH	0	0.049	0.030	23.660	-0.023	-0.023	0.000	0.000	0.000	0.000
392	A	709	HOH	0	0.017	0.006	20.880	-0.021	-0.021	0.000	0.000	0.000	0.000
393	A	711	HOH	0	-0.035	-0.040	10.575	-0.046	-0.046	0.000	0.000	0.000	0.000
394	A	712	HOH	0	-0.052	-0.039	27.639	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	714	HOH	0	-0.018	-0.020	35.564	0.004	0.004	0.000	0.000	0.000	0.000
396	A	717	HOH	0	-0.003	-0.009	14.663	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	718	HOH	0	0.014	-0.001	15.444	-0.037	-0.037	0.000	0.000	0.000	0.000
398	A	719	HOH	0	-0.016	-0.027	12.206	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	720	HOH	0	-0.005	-0.004	25.642	-0.015	-0.015	0.000	0.000	0.000	0.000
400	A	721	HOH	0	0.008	-0.004	15.167	-0.021	-0.021	0.000	0.000	0.000	0.000
401	A	724	HOH	0	0.026	0.019	16.897	0.007	0.007	0.000	0.000	0.000	0.000
402	A	726	HOH	0	0.007	0.006	23.620	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	727	HOH	0	-0.006	-0.016	8.676	-0.469	-0.469	0.000	0.000	0.000	0.000
404	A	728	HOH	0	-0.021	-0.032	14.793	0.013	0.013	0.000	0.000	0.000	0.000
405	A	729	HOH	0	0.048	0.023	20.075	-0.040	-0.040	0.000	0.000	0.000	0.000
406	A	733	HOH	0	-0.031	-0.033	17.041	0.019	0.019	0.000	0.000	0.000	0.000
407	A	735	HOH	0	0.004	-0.002	18.911	0.003	0.003	0.000	0.000	0.000	0.000
408	A	740	HOH	0	-0.033	-0.025	6.009	-0.245	-0.245	0.000	0.000	0.000	0.000
409	A	741	HOH	0	0.017	0.018	10.812	-0.201	-0.201	0.000	0.000	0.000	0.000
410	A	743	HOH	0	-0.025	-0.029	30.945	-0.013	-0.013	0.000	0.000	0.000	0.000
411	A	744	HOH	0	-0.017	-0.021	11.859	-0.043	-0.043	0.000	0.000	0.000	0.000
412	A	745	HOH	0	0.000	-0.006	4.332	0.186	0.292	0.000	-0.012	-0.094	0.000
413	A	746	HOH	0	-0.010	-0.003	11.643	0.049	0.049	0.000	0.000	0.000	0.000
414	A	749	HOH	0	0.005	0.004	17.445	-0.035	-0.035	0.000	0.000	0.000	0.000
415	A	750	HOH	0	0.007	-0.002	15.755	-0.022	-0.022	0.000	0.000	0.000	0.000
416	A	751	HOH	0	0.005	0.001	2.754	-2.294	-1.033	0.861	-0.916	-1.206	-0.006
417	A	752	HOH	0	0.002	-0.003	18.518	0.009	0.009	0.000	0.000	0.000	0.000
418	A	755	HOH	0	-0.023	-0.023	22.648	0.002	0.002	0.000	0.000	0.000	0.000
419	A	756	HOH	0	0.008	0.001	9.227	-0.079	-0.079	0.000	0.000	0.000	0.000
420	A	757	HOH	0	0.013	0.002	13.985	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #421(A:501:VBY )