FMO DATABASE

FMODB ID: V2L51

Calculation Name: 7JIR-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-amino-2-methyl-n-[(1r)-1-naphthalen-1-ylethyl]benzamide

ligand 3-letter code: TTT

PDB ID: 7JIR

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	419
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5101712.911167
FMO2-HF: Nuclear repulsion	4966447.077628
FMO2-HF: Total energy	-135265.833539
FMO2-MP2: Total energy	-135650.691028

3D Structure

Snapshot

Ligand structure

TTT

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.
-139.737	-100.617	71.589	-33.181	-77.532	0.068

Interactive mode: IFIE and PIEDA for fragment #419(A:501:TTT )

Summations of interaction energy for fragment #419(A:501:TTT )

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.
-139.737	-100.617	71.589	-33.181	-77.532	-0.068

Interaction energy analysis for fragmet #419(A:501:TTT )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.069 / q_NPA : -0.032

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	2	VAL	0	0.012	-0.003	49.537	0.002	0.002	0.000	0.000	0.000	0.000
2	A	3	ARG	1	0.935	0.971	46.431	0.116	0.116	0.000	0.000	0.000	0.000
3	A	4	THR	0	-0.011	0.003	46.072	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	5	ILE	0	-0.037	-0.010	40.363	0.005	0.005	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.945	0.966	43.616	0.161	0.161	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.017	0.010	37.902	0.000	0.000	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.049	0.024	37.050	0.005	0.005	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.009	0.019	34.696	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.023	0.018	30.803	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.058	0.035	28.638	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.719	-0.823	27.744	-0.493	-0.493	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.085	-0.047	29.351	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.024	0.004	30.652	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.003	-0.003	33.692	0.047	0.047	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.052	-0.012	34.466	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	17	HIS	1	0.793	0.868	35.097	0.346	0.346	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.009	0.008	39.161	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.009	0.000	38.599	0.013	0.013	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.026	-0.024	42.036	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.004	0.020	39.389	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.765	-0.883	42.820	-0.119	-0.119	0.000	0.000	0.000	0.000
22	A	23	MET	0	-0.062	-0.039	42.960	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.090	-0.061	43.350	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.004	0.006	41.626	0.007	0.007	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.041	-0.036	35.845	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.065	0.015	34.478	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.026	-0.022	33.949	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.064	-0.030	34.702	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.014	0.010	37.986	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.016	-0.010	34.789	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.042	0.038	32.934	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.041	-0.039	27.842	0.006	0.006	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.017	0.016	29.952	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.042	-0.029	24.818	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.003	0.000	28.528	0.003	0.003	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.808	-0.896	26.502	-0.389	-0.389	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.075	0.035	23.563	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.059	-0.029	23.831	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.811	-0.891	25.329	-0.296	-0.296	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.008	-0.004	27.106	0.030	0.030	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.014	-0.011	29.105	0.015	0.015	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.950	0.964	30.313	0.167	0.167	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.011	0.012	31.698	0.018	0.018	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.891	0.939	35.163	0.104	0.104	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.008	0.007	38.032	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	HIS	0	0.033	0.028	36.501	0.016	0.016	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.072	0.007	40.427	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.018	0.003	38.856	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.021	0.021	35.019	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.801	-0.906	38.665	-0.187	-0.187	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.006	-0.008	40.854	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.839	0.924	35.129	0.209	0.209	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.050	0.022	32.537	0.014	0.014	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.055	-0.031	31.780	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.018	0.001	26.795	0.007	0.007	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.016	-0.015	29.926	0.022	0.022	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.002	0.003	26.023	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.012	-0.001	27.979	0.026	0.026	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.046	0.000	30.920	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.746	-0.871	33.892	-0.290	-0.290	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.818	-0.880	34.510	-0.367	-0.367	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.009	-0.009	34.802	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.026	-0.004	32.437	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.826	0.899	30.344	0.320	0.320	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.039	0.031	30.121	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.763	-0.878	31.318	-0.403	-0.403	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.016	-0.013	26.943	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.027	-0.003	25.092	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.918	-0.953	27.022	-0.514	-0.514	0.000	0.000	0.000	0.000
70	A	71	TYR	0	0.012	0.004	26.260	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.052	-0.061	22.344	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.062	-0.016	22.258	-0.115	-0.115	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.024	0.008	20.063	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.007	0.003	22.953	0.033	0.033	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.780	-0.837	18.759	-0.783	-0.783	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.040	0.015	22.134	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.041	-0.023	18.966	0.017	0.017	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.013	0.012	17.518	0.008	0.008	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.018	0.010	19.984	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.019	0.006	21.856	0.004	0.004	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.773	0.863	14.641	1.137	1.137	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.007	-0.007	17.542	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.028	0.005	19.196	0.027	0.027	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.017	-0.008	18.203	0.051	0.051	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.075	0.045	15.388	0.045	0.045	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.018	0.013	16.765	0.039	0.039	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.030	-0.023	19.863	0.065	0.065	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.026	-0.015	16.648	0.130	0.130	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.019	0.004	15.593	0.065	0.065	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.786	0.883	18.193	0.395	0.395	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.827	0.904	20.728	0.367	0.367	0.000	0.000	0.000	0.000
92	A	93	TRP	0	-0.059	-0.029	12.512	0.017	0.017	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.858	0.936	19.188	0.340	0.340	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.041	-0.005	17.137	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.027	0.013	19.484	0.025	0.025	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.028	-0.005	21.248	-0.059	-0.059	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.028	-0.014	19.684	0.069	0.069	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.029	-0.015	21.099	-0.095	-0.095	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.002	-0.007	22.727	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.025	0.006	18.029	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.031	0.021	19.777	0.075	0.075	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.016	-0.007	16.376	-0.167	-0.167	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.024	-0.018	13.190	0.024	0.024	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.900	0.964	15.374	0.193	0.193	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.019	0.030	9.694	-0.072	-0.072	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.018	0.008	13.069	0.118	0.118	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.773	-0.830	12.275	-0.484	-0.484	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.021	0.009	6.996	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.045	0.040	7.397	-0.462	-0.462	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.037	0.018	6.409	-0.210	-0.210	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.013	-0.024	4.664	-0.535	-0.338	0.000	-0.013	-0.183	0.000
112	A	113	LEU	0	-0.009	0.000	6.606	-0.102	-0.102	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.019	0.012	10.056	0.120	0.120	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.027	0.012	7.718	0.161	0.161	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.005	0.015	9.730	0.088	0.088	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.016	0.003	11.298	0.191	0.191	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.011	0.000	13.550	0.164	0.164	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.015	0.001	11.705	0.119	0.119	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.003	0.004	14.229	0.142	0.142	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.079	-0.020	16.731	0.212	0.212	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.072	-0.023	15.912	0.218	0.218	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.004	-0.007	15.177	0.043	0.043	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.884	-0.925	19.232	-0.779	-0.779	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.029	-0.021	17.575	-0.081	-0.081	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.945	0.983	21.601	0.802	0.802	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.006	-0.017	17.750	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.012	-0.013	22.499	0.100	0.100	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.044	0.023	21.003	0.050	0.050	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.032	0.018	24.288	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.011	0.026	23.179	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.012	-0.005	17.932	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	133	GLN	0	0.016	0.018	21.892	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.786	-0.856	24.707	-0.585	-0.585	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.009	-0.009	21.775	0.025	0.025	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.037	-0.032	19.922	0.010	0.010	0.000	0.000	0.000	0.000
136	A	137	TYR	0	0.016	0.006	22.247	0.019	0.019	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.942	0.968	25.078	0.577	0.577	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.006	0.004	20.176	0.031	0.031	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.871	0.942	22.328	0.852	0.852	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.042	-0.004	23.665	0.034	0.034	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.017	0.010	23.922	0.046	0.046	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.932	-0.943	23.986	-0.449	-0.449	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.055	0.027	18.977	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.004	0.023	19.194	-0.090	-0.090	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.053	0.034	19.017	-0.081	-0.081	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.051	0.030	17.589	-0.081	-0.081	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.033	-0.018	14.923	-0.151	-0.151	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.033	-0.006	14.514	-0.143	-0.143	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.018	0.011	15.930	-0.079	-0.079	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.004	0.008	11.467	-0.130	-0.130	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.017	-0.004	9.922	-0.219	-0.219	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.015	0.014	12.288	-0.101	-0.101	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.008	-0.036	14.424	0.008	0.008	0.000	0.000	0.000	0.000
154	A	155	CYS	0	-0.094	-0.031	8.934	-0.189	-0.189	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.044	-0.015	9.341	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.826	0.923	3.958	4.919	5.090	0.000	-0.015	-0.156	0.000
157	A	158	THR	0	-0.012	0.009	9.643	0.315	0.315	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.037	0.021	9.878	-0.191	-0.191	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.014	0.014	10.348	0.187	0.187	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.823	-0.885	6.073	-1.794	-1.794	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.017	0.031	3.174	-1.411	-0.524	0.039	-0.193	-0.733	0.000
162	A	163	GLY	0	0.064	0.033	2.925	-3.869	-1.785	0.668	-0.836	-1.916	-0.009
163	A	164	ASP	-1	-0.703	-0.805	1.802	-39.936	-38.092	18.513	-7.562	-12.796	-0.071
164	A	165	VAL	0	0.011	0.000	3.465	1.090	1.370	0.102	0.383	-0.765	0.003
165	A	166	ARG	1	0.861	0.921	4.191	10.354	10.808	0.000	-0.023	-0.432	0.000
166	A	167	GLU	-1	-0.861	-0.912	1.931	-25.452	-25.220	7.518	-3.871	-3.878	-0.051
167	A	168	THR	0	-0.012	-0.027	6.657	1.496	1.496	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.034	-0.011	9.115	0.830	0.830	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.010	0.004	9.500	0.766	0.766	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.049	0.022	7.813	0.670	0.670	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.018	-0.005	12.039	0.450	0.450	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.001	-0.018	12.577	0.259	0.259	0.000	0.000	0.000	0.000
173	A	174	GLN	0	-0.017	-0.005	11.770	0.394	0.394	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.030	0.005	15.280	0.309	0.309	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.019	0.010	18.867	0.117	0.117	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.047	-0.020	20.909	0.044	0.044	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.009	-0.005	18.104	0.028	0.028	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.730	-0.810	22.570	-0.859	-0.859	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.064	-0.041	25.587	0.044	0.044	0.000	0.000	0.000	0.000
180	A	181	CYS	0	-0.076	-0.006	20.965	0.042	0.042	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.828	0.898	23.647	0.507	0.507	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.827	0.919	15.611	1.140	1.140	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.017	-0.001	22.587	0.007	0.007	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.007	-0.003	18.491	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.028	0.015	22.754	0.049	0.049	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.018	0.008	21.045	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.028	0.016	23.592	0.018	0.018	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.069	-0.046	25.045	0.032	0.032	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.948	0.964	26.804	0.050	0.050	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.035	0.012	29.289	0.006	0.006	0.000	0.000	0.000	0.000
191	A	192	CYS	0	-0.002	-0.007	27.763	0.006	0.006	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.063	0.052	29.445	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.032	-0.028	28.141	0.012	0.012	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.017	-0.004	25.738	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.008	0.003	25.631	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.001	-0.003	22.532	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.013	-0.014	24.112	0.006	0.006	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.001	0.009	17.828	0.005	0.005	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.989	0.974	21.804	0.714	0.714	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.070	0.049	20.958	-0.075	-0.075	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.040	0.005	14.291	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.926	-0.962	15.843	-1.420	-1.420	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.059	-0.029	16.933	0.071	0.071	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.006	0.003	15.328	0.093	0.093	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.029	0.011	9.605	-0.070	-0.070	0.000	0.000	0.000	0.000
206	A	207	TYR	0	0.005	-0.004	12.010	0.181	0.181	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.006	0.017	3.286	-0.701	-0.200	0.045	-0.091	-0.454	0.000
208	A	209	GLY	0	-0.024	-0.015	8.279	0.241	0.241	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.041	-0.027	9.385	0.387	0.387	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.060	0.042	7.354	-0.311	-0.311	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.027	0.009	11.375	-0.090	-0.090	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.017	-0.037	15.250	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.837	-0.932	17.434	-0.293	-0.293	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.042	-0.030	16.984	0.043	0.043	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.009	-0.009	15.982	0.006	0.006	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.849	0.936	18.182	0.461	0.461	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.881	0.942	21.729	0.232	0.232	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.034	0.022	20.630	0.035	0.035	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.058	-0.023	15.302	0.049	0.049	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.055	-0.041	17.269	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.011	0.001	14.892	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.027	0.006	15.592	0.026	0.026	0.000	0.000	0.000	0.000
223	A	224	CYS	0	0.011	0.022	18.491	-0.066	-0.066	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.051	0.010	21.438	0.039	0.039	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.073	-0.027	23.089	0.025	0.025	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.029	0.020	23.541	0.024	0.024	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.902	0.943	22.872	0.037	0.037	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.065	0.037	17.085	-0.046	-0.046	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.035	-0.023	20.560	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	THR	0	0.015	0.027	20.499	0.019	0.019	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.964	1.008	16.321	0.680	0.680	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.058	0.025	19.776	0.016	0.016	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.039	0.000	20.301	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.016	-0.004	22.207	0.045	0.045	0.000	0.000	0.000	0.000
235	A	236	GLN	0	0.034	0.006	25.107	0.012	0.012	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.018	-0.004	19.987	-0.036	-0.036	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.826	-0.883	23.984	-0.467	-0.467	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.037	-0.007	19.979	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.050	0.026	21.684	0.035	0.035	0.000	0.000	0.000	0.000
240	A	241	PHE	0	-0.013	0.011	15.413	0.017	0.017	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.018	0.014	16.224	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.028	0.003	7.696	0.074	0.074	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.062	0.021	11.379	-0.115	-0.115	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.023	-0.012	5.909	0.018	0.018	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.008	-0.004	6.194	0.204	0.204	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.010	0.018	2.644	-3.337	-0.493	1.088	-1.096	-2.837	0.012
247	A	248	PRO	0	-0.026	0.008	2.501	-7.199	-3.623	5.238	-1.579	-7.235	0.020
248	A	249	ALA	0	0.039	0.034	4.960	0.476	0.619	0.000	-0.019	-0.124	0.000
249	A	250	GLN	0	-0.013	-0.010	8.628	-0.554	-0.554	0.000	0.000	0.000	0.000
250	A	251	TYR	0	0.001	0.002	10.902	-0.023	-0.023	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.876	-0.934	12.747	0.135	0.135	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.020	0.004	12.161	-0.056	-0.056	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.808	0.911	16.138	0.046	0.046	0.000	0.000	0.000	0.000
254	A	255	HIS	0	0.050	0.027	19.816	-0.043	-0.043	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.006	0.011	21.497	0.023	0.023	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.086	-0.050	19.605	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	258	PHE	0	-0.039	-0.016	14.610	-0.024	-0.024	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.029	0.000	16.942	0.052	0.052	0.000	0.000	0.000	0.000
259	A	260	CYS	0	-0.006	0.003	13.081	0.067	0.067	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.013	0.010	10.454	-0.065	-0.065	0.000	0.000	0.000	0.000
261	A	262	SER	0	0.003	0.001	5.759	0.335	0.335	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.737	-0.840	6.915	0.139	0.139	0.000	0.000	0.000	0.000
263	A	264	TYR	0	-0.043	-0.033	2.570	-8.899	-2.406	3.644	-2.400	-7.737	-0.022
264	A	265	THR	0	-0.023	-0.011	5.419	0.987	0.987	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.007	0.004	5.651	0.066	0.066	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.007	-0.016	3.402	-1.887	-0.764	0.025	-0.526	-0.622	-0.004
267	A	268	TYR	0	0.061	0.034	2.565	-14.612	-3.672	6.908	-4.390	-13.458	0.012
268	A	269	GLN	0	0.040	0.030	1.791	-26.594	-27.548	21.694	-7.991	-12.749	0.078
269	A	270	CYS	0	-0.059	-0.021	2.993	-7.343	-8.255	0.482	2.207	-1.777	-0.002
270	A	271	GLY	0	0.026	0.030	3.835	-1.801	-1.580	0.000	-0.024	-0.198	0.000
271	A	272	HIS	0	-0.051	-0.031	5.336	-0.947	-0.947	0.000	0.000	0.000	0.000
272	A	273	TYR	0	0.038	0.001	2.329	-2.910	-0.854	1.691	-0.929	-2.818	-0.007
273	A	274	LYS	1	0.834	0.939	7.274	0.144	0.144	0.000	0.000	0.000	0.000
274	A	275	HIS	0	0.039	0.021	9.075	-0.119	-0.119	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.000	0.008	11.596	0.224	0.224	0.000	0.000	0.000	0.000
276	A	277	THR	0	0.002	-0.023	13.841	-0.104	-0.104	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.007	0.003	16.757	0.123	0.123	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.877	0.944	19.709	0.527	0.527	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.704	-0.811	23.024	-0.262	-0.262	0.000	0.000	0.000	0.000
280	A	281	THR	0	0.004	0.005	23.367	0.042	0.042	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.004	0.017	17.894	-0.060	-0.060	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.028	-0.053	18.953	0.074	0.074	0.000	0.000	0.000	0.000
283	A	284	CYS	0	-0.021	-0.006	13.741	-0.068	-0.068	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.012	-0.003	14.977	0.075	0.075	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.763	-0.864	13.541	-0.311	-0.311	0.000	0.000	0.000	0.000
286	A	287	GLY	0	0.052	0.048	14.080	0.112	0.112	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.040	-0.010	15.237	-0.030	-0.030	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.011	0.008	17.566	0.040	0.040	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.007	0.006	18.189	-0.068	-0.068	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.023	-0.007	18.356	0.067	0.067	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.901	0.962	19.872	0.131	0.131	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.020	-0.011	20.077	0.040	0.040	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.022	0.016	21.913	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.774	-0.834	20.960	-0.057	-0.057	0.000	0.000	0.000	0.000
295	A	296	TYR	0	-0.022	-0.039	11.707	0.003	0.003	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.897	0.939	15.204	-0.347	-0.347	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.041	0.020	12.383	0.026	0.026	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.020	0.002	7.429	-0.024	-0.024	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.024	0.018	7.211	-0.306	-0.306	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.016	-0.011	2.505	-1.686	-0.974	1.823	-0.585	-1.950	-0.003
301	A	302	ASP	-1	-0.667	-0.796	4.707	-6.541	-6.413	0.000	-0.007	-0.121	0.000
302	A	303	VAL	0	-0.012	-0.003	7.469	0.360	0.360	0.000	0.000	0.000	0.000
303	A	304	PHE	0	0.026	0.004	9.782	-0.110	-0.110	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.008	-0.036	13.957	0.243	0.243	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.888	0.941	17.538	0.693	0.693	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.772	-0.837	20.859	-0.554	-0.554	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.038	-0.022	22.895	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	309	SER	0	-0.015	-0.028	26.148	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	310	TYR	0	0.012	0.027	24.804	0.039	0.039	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.007	-0.025	26.958	-0.025	-0.025	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.032	-0.004	26.688	0.023	0.023	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.036	-0.030	28.551	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	ILE	-1	-0.942	-0.948	26.144	-0.184	-0.184	0.000	0.000	0.000	0.000
314	A	602	HOH	0	-0.014	-0.011	17.127	0.021	0.021	0.000	0.000	0.000	0.000
315	A	603	HOH	0	-0.024	-0.015	24.528	0.008	0.008	0.000	0.000	0.000	0.000
316	A	606	HOH	0	-0.037	-0.031	26.215	0.011	0.011	0.000	0.000	0.000	0.000
317	A	607	HOH	0	-0.038	-0.022	23.699	0.008	0.008	0.000	0.000	0.000	0.000
318	A	610	HOH	0	0.002	-0.007	22.158	0.013	0.013	0.000	0.000	0.000	0.000
319	A	611	HOH	0	-0.007	-0.019	2.989	-2.712	-2.037	0.098	-0.336	-0.436	-0.002
320	A	612	HOH	0	-0.041	-0.038	31.018	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	614	HOH	0	-0.025	-0.026	16.460	0.032	0.032	0.000	0.000	0.000	0.000
322	A	615	HOH	0	-0.026	-0.031	23.514	0.012	0.012	0.000	0.000	0.000	0.000
323	A	617	HOH	0	-0.051	-0.040	11.265	0.083	0.083	0.000	0.000	0.000	0.000
324	A	618	HOH	0	-0.042	-0.035	23.916	-0.021	-0.021	0.000	0.000	0.000	0.000
325	A	619	HOH	0	-0.036	-0.036	2.985	-1.259	-0.735	0.078	-0.251	-0.352	-0.001
326	A	621	HOH	0	-0.014	-0.023	23.519	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	622	HOH	0	0.005	-0.010	12.927	0.012	0.012	0.000	0.000	0.000	0.000
328	A	623	HOH	0	-0.036	-0.029	19.023	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	624	HOH	0	-0.029	-0.021	2.728	-2.277	-1.501	0.348	-0.478	-0.646	-0.004
330	A	625	HOH	0	-0.029	-0.034	2.469	-0.556	2.012	1.345	-1.864	-2.050	-0.017
331	A	626	HOH	0	0.026	0.014	4.041	-0.169	-0.096	0.000	-0.016	-0.057	0.000
332	A	627	HOH	0	-0.013	-0.019	7.526	-0.045	-0.045	0.000	0.000	0.000	0.000
333	A	628	HOH	0	-0.033	-0.024	21.968	0.003	0.003	0.000	0.000	0.000	0.000
334	A	629	HOH	0	-0.017	-0.011	8.706	0.154	0.154	0.000	0.000	0.000	0.000
335	A	630	HOH	0	0.015	0.013	22.979	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	631	HOH	0	-0.040	-0.036	37.775	0.006	0.006	0.000	0.000	0.000	0.000
337	A	633	HOH	0	-0.019	-0.017	16.947	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	634	HOH	0	-0.020	-0.047	19.077	0.025	0.025	0.000	0.000	0.000	0.000
339	A	635	HOH	0	-0.052	-0.045	30.011	0.010	0.010	0.000	0.000	0.000	0.000
340	A	636	HOH	0	0.019	0.009	23.904	0.009	0.009	0.000	0.000	0.000	0.000
341	A	639	HOH	0	-0.037	-0.027	26.972	-0.010	-0.010	0.000	0.000	0.000	0.000
342	A	640	HOH	0	-0.005	0.000	22.492	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	641	HOH	0	-0.018	-0.036	21.836	-0.018	-0.018	0.000	0.000	0.000	0.000
344	A	642	HOH	0	-0.002	-0.017	9.550	0.044	0.044	0.000	0.000	0.000	0.000
345	A	644	HOH	0	0.013	0.007	6.370	-0.102	-0.102	0.000	0.000	0.000	0.000
346	A	645	HOH	0	0.000	0.007	19.641	0.022	0.022	0.000	0.000	0.000	0.000
347	A	646	HOH	0	-0.031	-0.024	3.593	1.134	1.322	0.005	-0.063	-0.131	0.000
348	A	647	HOH	0	-0.021	-0.021	31.510	0.002	0.002	0.000	0.000	0.000	0.000
349	A	648	HOH	0	-0.038	-0.036	22.334	-0.015	-0.015	0.000	0.000	0.000	0.000
350	A	650	HOH	0	-0.017	-0.013	12.444	0.013	0.013	0.000	0.000	0.000	0.000
351	A	651	HOH	0	-0.010	-0.012	25.780	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	652	HOH	0	-0.031	-0.025	4.748	0.179	0.197	0.000	-0.001	-0.017	0.000
353	A	653	HOH	0	0.020	0.000	22.755	0.019	0.019	0.000	0.000	0.000	0.000
354	A	654	HOH	0	-0.020	-0.010	20.458	0.017	0.017	0.000	0.000	0.000	0.000
355	A	655	HOH	0	-0.027	-0.034	19.435	0.009	0.009	0.000	0.000	0.000	0.000
356	A	656	HOH	0	0.010	-0.007	8.569	-0.104	-0.104	0.000	0.000	0.000	0.000
357	A	657	HOH	0	-0.033	-0.029	29.533	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	658	HOH	0	0.005	-0.009	22.474	-0.037	-0.037	0.000	0.000	0.000	0.000
359	A	659	HOH	0	-0.006	0.001	26.324	0.003	0.003	0.000	0.000	0.000	0.000
360	A	660	HOH	0	-0.015	-0.024	15.253	-0.059	-0.059	0.000	0.000	0.000	0.000
361	A	661	HOH	0	0.003	-0.009	29.745	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	662	HOH	0	-0.005	-0.012	25.262	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	663	HOH	0	-0.038	-0.030	27.025	0.005	0.005	0.000	0.000	0.000	0.000
364	A	665	HOH	0	0.024	0.010	24.662	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	666	HOH	0	-0.002	-0.009	5.877	-0.099	-0.099	0.000	0.000	0.000	0.000
366	A	667	HOH	0	-0.016	-0.024	2.705	-0.184	0.457	0.202	-0.392	-0.451	-0.001
367	A	668	HOH	0	-0.011	-0.014	25.563	0.007	0.007	0.000	0.000	0.000	0.000
368	A	669	HOH	0	0.009	-0.003	22.682	-0.013	-0.013	0.000	0.000	0.000	0.000
369	A	670	HOH	0	-0.013	-0.033	13.918	-0.012	-0.012	0.000	0.000	0.000	0.000
370	A	671	HOH	0	0.002	-0.007	8.954	0.180	0.180	0.000	0.000	0.000	0.000
371	A	672	HOH	0	-0.018	-0.044	3.452	0.197	0.480	0.012	-0.090	-0.206	0.000
372	A	673	HOH	0	0.004	-0.024	13.970	0.057	0.057	0.000	0.000	0.000	0.000
373	A	674	HOH	0	0.003	-0.001	17.120	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	675	HOH	0	-0.003	-0.001	15.106	0.041	0.041	0.000	0.000	0.000	0.000
375	A	676	HOH	0	-0.006	-0.020	21.258	-0.026	-0.026	0.000	0.000	0.000	0.000
376	A	679	HOH	0	0.027	0.017	25.898	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	680	HOH	0	-0.026	-0.019	23.435	0.000	0.000	0.000	0.000	0.000	0.000
378	A	682	HOH	0	-0.021	-0.017	25.109	0.013	0.013	0.000	0.000	0.000	0.000
379	A	683	HOH	0	-0.024	-0.019	6.436	-0.635	-0.635	0.000	0.000	0.000	0.000
380	A	684	HOH	0	-0.026	-0.020	9.200	0.010	0.010	0.000	0.000	0.000	0.000
381	A	685	HOH	0	-0.017	-0.030	12.254	-0.020	-0.020	0.000	0.000	0.000	0.000
382	A	686	HOH	0	-0.021	-0.023	13.468	-0.025	-0.025	0.000	0.000	0.000	0.000
383	A	689	HOH	0	-0.013	-0.017	16.931	0.013	0.013	0.000	0.000	0.000	0.000
384	A	692	HOH	0	-0.034	-0.039	10.669	-0.048	-0.048	0.000	0.000	0.000	0.000
385	A	693	HOH	0	0.014	0.009	23.592	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	694	HOH	0	0.003	-0.009	17.973	0.028	0.028	0.000	0.000	0.000	0.000
387	A	695	HOH	0	-0.007	-0.006	25.463	-0.011	-0.011	0.000	0.000	0.000	0.000
388	A	697	HOH	0	-0.007	-0.011	15.148	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	698	HOH	0	0.006	-0.006	11.024	-0.115	-0.115	0.000	0.000	0.000	0.000
390	A	701	HOH	0	-0.011	-0.005	25.188	0.015	0.015	0.000	0.000	0.000	0.000
391	A	702	HOH	0	-0.040	-0.033	27.555	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	703	HOH	0	-0.001	-0.004	9.072	-0.294	-0.294	0.000	0.000	0.000	0.000
393	A	704	HOH	0	-0.004	-0.009	14.718	-0.016	-0.016	0.000	0.000	0.000	0.000
394	A	705	HOH	0	-0.014	-0.012	23.839	-0.016	-0.016	0.000	0.000	0.000	0.000
395	A	707	HOH	0	0.007	0.002	19.128	-0.025	-0.025	0.000	0.000	0.000	0.000
396	A	710	HOH	0	0.043	0.027	23.794	-0.025	-0.025	0.000	0.000	0.000	0.000
397	A	711	HOH	0	-0.024	-0.021	19.516	-0.031	-0.031	0.000	0.000	0.000	0.000
398	A	712	HOH	0	0.024	0.008	15.578	-0.027	-0.027	0.000	0.000	0.000	0.000
399	A	714	HOH	0	-0.053	-0.050	24.507	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	715	HOH	0	-0.002	-0.002	27.233	0.014	0.014	0.000	0.000	0.000	0.000
401	A	716	HOH	0	0.025	0.017	16.925	0.011	0.011	0.000	0.000	0.000	0.000
402	A	718	HOH	0	-0.027	-0.036	14.743	0.027	0.027	0.000	0.000	0.000	0.000
403	A	720	HOH	0	0.020	0.009	8.452	-0.073	-0.073	0.000	0.000	0.000	0.000
404	A	721	HOH	0	0.048	0.023	20.071	-0.036	-0.036	0.000	0.000	0.000	0.000
405	A	722	HOH	0	-0.008	-0.012	18.791	-0.027	-0.027	0.000	0.000	0.000	0.000
406	A	725	HOH	0	-0.007	-0.007	5.626	0.617	0.645	0.000	0.000	-0.028	0.000
407	A	726	HOH	0	-0.020	-0.023	12.109	-0.027	-0.027	0.000	0.000	0.000	0.000
408	A	727	HOH	0	-0.008	-0.002	26.200	0.001	0.001	0.000	0.000	0.000	0.000
409	A	728	HOH	0	-0.025	-0.029	31.087	-0.013	-0.013	0.000	0.000	0.000	0.000
410	A	729	HOH	0	-0.044	-0.034	5.606	-0.380	-0.380	0.000	0.000	0.000	0.000
411	A	730	HOH	0	-0.015	-0.006	11.815	0.103	0.103	0.000	0.000	0.000	0.000
412	A	731	HOH	0	-0.004	-0.020	26.486	-0.022	-0.022	0.000	0.000	0.000	0.000
413	A	733	HOH	0	0.006	-0.004	16.015	-0.030	-0.030	0.000	0.000	0.000	0.000
414	A	734	HOH	0	-0.025	-0.023	3.368	-0.377	-0.051	0.023	-0.130	-0.219	0.001
415	A	736	HOH	0	0.012	0.004	23.643	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	737	HOH	0	-0.028	-0.026	22.825	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	738	HOH	0	0.048	0.032	9.289	-0.162	-0.162	0.000	0.000	0.000	0.000
418	A	739	HOH	0	0.012	0.001	14.206	0.030	0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #419(A:501:TTT )