FMO DATABASE

FMODB ID: 4N7YN

Calculation Name: 7OFT-A-Xray89

Preferred Name:

Target Type:

Ligand Name: p-hydroxybenzaldehyde

ligand 3-letter code: HBA

PDB ID: 7OFT

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-05

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	409
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5048295.72073
FMO2-HF: Nuclear repulsion	4913263.379662
FMO2-HF: Total energy	-135032.341067
FMO2-MP2: Total energy	-135415.520635

3D Structure

Snapshot

Ligand structure

HBA

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.
-54.255	-38.240	39.269	-18.410	-36.874	0.022

Interactive mode: IFIE and PIEDA for fragment #409(A:410:HBA )

Summations of interaction energy for fragment #409(A:410:HBA )

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.
-54.255	-38.24	39.269	-18.41	-36.874	-0.022

Interaction energy analysis for fragmet #409(A:410:HBA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.036

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	GLU	-1	-0.864	-0.934	29.454	-0.192	-0.192	0.000	0.000	0.000	0.000
2	A	2	VAL	0	-0.019	0.005	25.071	-0.005	-0.005	0.000	0.000	0.000	0.000
3	A	3	ARG	1	0.866	0.920	24.539	0.238	0.238	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.010	-0.007	21.020	-0.014	-0.014	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.046	-0.009	17.308	0.021	0.021	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.949	0.977	17.074	0.338	0.338	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.026	-0.009	12.428	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.002	-0.002	11.509	0.034	0.034	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.028	0.020	6.713	0.119	0.119	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.012	-0.013	5.249	0.357	0.357	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.025	0.007	2.223	-5.156	-2.607	4.086	-2.295	-4.339	0.013
12	A	12	ASP	-1	-0.715	-0.796	2.978	-1.226	-0.849	0.443	0.673	-1.493	-0.005
13	A	13	ASN	0	0.004	0.026	5.636	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.005	0.029	7.825	0.045	0.045	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.028	-0.017	9.842	0.069	0.069	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.022	0.004	9.146	-0.165	-0.165	0.000	0.000	0.000	0.000
17	A	17	HIS	1	0.822	0.895	8.345	1.008	1.008	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.014	-0.018	11.413	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.003	0.022	10.261	0.099	0.099	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.004	-0.004	14.359	0.041	0.041	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.010	0.009	13.950	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.755	-0.862	17.124	-0.258	-0.258	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.044	-0.027	19.179	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.087	-0.060	20.954	0.018	0.018	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.013	-0.001	18.396	0.030	0.030	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.017	-0.030	15.940	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.071	0.008	11.428	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.005	0.007	11.945	-0.109	-0.109	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.069	-0.033	12.983	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.021	-0.004	13.878	0.045	0.045	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.039	0.002	8.427	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.034	0.045	8.816	-0.358	-0.358	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.029	-0.031	7.200	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.026	0.021	6.606	-0.863	-0.863	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.026	-0.024	5.606	0.538	0.538	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.029	-0.006	7.986	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.844	-0.932	9.544	-0.407	-0.407	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.046	0.015	9.044	0.041	0.041	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.000	0.008	10.096	0.050	0.050	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.827	-0.878	10.763	-0.608	-0.608	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.019	-0.023	10.814	0.077	0.077	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.021	-0.008	10.841	-0.071	-0.071	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.923	0.949	12.463	0.242	0.242	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.021	0.001	15.376	0.062	0.062	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.882	0.941	16.207	0.224	0.224	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.023	0.022	16.065	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.052	-0.026	17.894	0.060	0.060	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.126	0.039	19.714	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.035	-0.012	20.774	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.033	0.031	15.763	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.797	-0.878	16.363	-0.392	-0.392	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.055	-0.030	17.073	0.025	0.025	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.860	0.935	13.812	0.395	0.395	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.034	0.014	8.387	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.021	-0.003	8.181	0.140	0.140	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.003	-0.009	2.851	-3.148	-0.909	0.388	-0.840	-1.788	0.008
57	A	57	VAL	0	-0.003	-0.002	2.782	-0.223	1.136	0.065	-0.578	-0.844	-0.002
58	A	58	LEU	0	0.012	0.008	1.641	-22.671	-28.227	17.067	-7.134	-4.378	-0.067
59	A	59	PRO	0	-0.001	0.000	2.269	-0.792	-0.054	2.508	-0.446	-2.800	0.006
60	A	60	ASN	0	-0.076	-0.036	4.431	1.082	1.195	0.000	-0.024	-0.089	0.000
61	A	61	ASP	-1	-0.781	-0.886	7.767	-0.720	-0.720	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.870	-0.946	8.855	0.147	0.147	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.021	-0.022	10.592	0.202	0.202	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.026	0.003	5.412	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.937	0.968	5.993	-0.485	-0.485	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.034	0.025	7.042	0.729	0.729	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.714	-0.797	7.754	-0.671	-0.671	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.005	-0.005	3.341	-1.013	-0.018	0.246	-0.357	-0.885	0.003
69	A	69	PHE	0	-0.031	-0.011	5.062	-0.533	-0.234	-0.001	-0.009	-0.289	0.000
70	A	70	GLU	-1	-0.831	-0.901	6.561	0.123	0.123	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.035	-0.019	5.444	-0.224	-0.224	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.053	-0.054	2.662	-6.549	-3.947	5.440	-1.964	-6.078	-0.014
73	A	73	HIS	0	-0.054	0.000	5.223	0.028	0.087	-0.001	-0.003	-0.055	0.000
74	A	74	THR	0	0.024	0.004	2.874	-0.563	0.294	0.424	-0.473	-0.808	0.003
75	A	75	THR	0	0.026	0.007	3.979	1.351	1.760	0.009	-0.092	-0.324	0.000
76	A	76	ASP	-1	-0.764	-0.805	4.602	1.520	1.498	-0.001	-0.018	0.041	0.000
77	A	77	PRO	0	0.033	0.001	3.901	2.586	2.958	0.006	-0.057	-0.321	0.000
78	A	78	SER	0	-0.079	-0.057	5.683	-0.955	-0.955	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.034	0.021	2.493	-4.967	-2.481	2.968	-1.530	-3.925	0.006
80	A	80	LEU	0	-0.005	0.009	2.405	-6.243	-2.810	5.014	-2.107	-6.340	0.021
81	A	81	GLY	0	0.027	0.011	4.381	-1.353	-1.026	0.016	-0.059	-0.283	0.001
82	A	82	ARG	1	0.798	0.896	7.415	-1.496	-1.496	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.034	0.007	3.274	-0.977	-0.265	0.037	-0.200	-0.549	0.001
84	A	84	MET	0	-0.026	0.009	4.376	-0.171	-0.042	-0.001	-0.006	-0.123	0.000
85	A	85	SER	0	-0.003	0.017	7.906	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.034	0.014	10.259	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.015	0.015	8.188	0.028	0.028	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.052	-0.043	11.084	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.082	-0.048	13.575	0.034	0.034	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.002	-0.005	13.149	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.872	0.938	12.502	0.427	0.427	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.886	0.948	16.006	0.190	0.190	0.000	0.000	0.000	0.000
93	A	93	TRP	0	-0.052	-0.016	17.333	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.840	0.916	20.486	0.155	0.155	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.001	-0.029	16.959	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.045	-0.004	22.774	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.062	0.018	24.062	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.029	-0.019	27.741	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.023	-0.021	29.711	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.000	0.003	30.071	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.006	0.022	26.032	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.020	0.012	20.833	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.002	-0.004	23.247	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.011	-0.018	18.932	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.926	0.980	22.959	0.092	0.092	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.012	0.022	23.920	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.003	-0.016	22.335	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.844	-0.901	20.592	-0.074	-0.074	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.001	-0.007	21.337	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.038	0.025	19.968	0.025	0.025	0.000	0.000	0.000	0.000
111	A	111	CYS	0	0.003	0.021	21.439	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.017	0.003	17.636	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.014	0.009	16.258	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.013	0.013	19.751	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.007	-0.008	22.339	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.009	0.025	19.645	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.023	0.005	18.021	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.002	0.004	20.469	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.016	-0.016	23.370	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.013	0.012	17.567	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.079	-0.044	21.936	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.121	-0.051	23.921	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.019	0.022	22.787	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.896	-0.922	24.374	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.006	0.000	18.447	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.884	0.952	19.188	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.023	-0.001	13.534	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.010	0.000	13.564	-0.060	-0.060	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.030	0.021	8.262	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.052	0.038	9.894	-0.119	-0.119	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.011	0.027	6.498	-0.054	-0.054	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.019	-0.017	8.478	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.034	-0.017	11.059	0.024	0.024	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.731	-0.813	11.384	-0.383	-0.383	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.002	0.001	10.589	0.047	0.047	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.021	-0.029	12.652	0.060	0.060	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.021	-0.011	15.481	0.045	0.045	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.875	0.912	13.480	0.395	0.395	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.010	0.001	16.165	0.020	0.020	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.908	0.975	17.951	0.165	0.165	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.025	0.009	20.597	0.018	0.018	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.024	0.013	20.976	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.917	-0.932	17.261	-0.281	-0.281	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.042	0.024	16.226	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.008	0.023	14.353	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.082	0.041	8.621	-0.163	-0.163	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.043	0.034	10.178	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.024	-0.016	11.919	0.026	0.026	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.019	0.002	9.605	0.053	0.053	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.023	0.011	5.466	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.003	0.015	8.568	0.138	0.138	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.032	-0.006	11.610	0.112	0.112	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.028	0.023	6.720	0.146	0.146	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.022	-0.046	6.198	0.030	0.030	0.000	0.000	0.000	0.000
155	A	155	CYS	0	-0.074	-0.031	8.849	0.194	0.194	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.049	-0.014	9.862	0.139	0.139	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.828	0.935	11.988	-0.243	-0.243	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.012	-0.001	13.517	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.011	-0.004	14.727	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.013	0.004	17.099	0.013	0.013	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.824	-0.861	17.440	0.230	0.230	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.033	0.030	20.340	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.058	0.034	19.894	0.025	0.025	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.716	-0.804	20.766	0.109	0.109	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.014	0.018	20.940	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.863	0.917	21.291	-0.193	-0.193	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.807	-0.881	18.275	0.297	0.297	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.013	-0.026	16.357	0.023	0.023	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.037	-0.015	17.043	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.020	-0.008	18.611	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.005	-0.009	12.668	0.034	0.034	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.030	-0.016	14.015	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.002	-0.032	15.433	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.026	0.018	14.933	0.032	0.032	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.021	0.020	9.655	0.169	0.169	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.029	0.012	13.390	-0.078	-0.078	0.000	0.000	0.000	0.000
177	A	177	ASN	0	0.040	0.053	16.591	0.052	0.052	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.024	0.001	19.315	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.726	-0.800	20.893	0.218	0.218	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.075	-0.037	23.529	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.055	0.001	25.178	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.870	0.919	27.432	-0.081	-0.081	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.827	0.922	29.983	-0.115	-0.115	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.033	-0.007	32.262	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.009	0.002	33.103	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.017	-0.016	37.064	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.000	-0.003	38.498	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.023	0.009	41.430	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	CYM	-1	-0.814	-0.799	45.203	0.077	0.077	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.881	0.925	46.957	-0.066	-0.066	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.034	-0.055	49.588	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.030	-0.085	45.970	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.018	0.030	47.414	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	GLN	0	0.007	0.003	45.084	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.023	0.014	39.385	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.014	0.014	38.534	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.032	-0.017	33.088	0.007	0.007	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.005	-0.004	31.646	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.015	-0.003	28.578	0.010	0.010	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.980	0.972	26.297	-0.170	-0.170	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.084	0.072	23.130	0.017	0.017	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.082	0.031	19.125	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.825	-0.898	22.489	0.233	0.233	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.068	-0.033	25.496	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.015	0.010	23.984	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.003	0.029	22.428	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.002	-0.009	26.760	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	MET	0	0.025	0.040	27.790	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.034	-0.020	30.610	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.043	-0.029	33.983	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.069	0.048	32.877	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.030	0.007	35.046	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.001	-0.054	34.574	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.800	-0.895	36.899	0.045	0.045	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.013	-0.008	40.179	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.013	-0.004	33.725	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.864	0.926	38.170	-0.044	-0.044	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.858	0.932	40.610	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.009	0.009	41.874	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.071	-0.037	37.745	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.048	-0.035	41.253	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.026	-0.012	37.565	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.046	0.019	38.784	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	CYS	0	-0.004	-0.005	40.420	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.044	0.007	40.104	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	CYS	0	-0.048	-0.009	42.567	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.020	0.017	45.170	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.906	0.951	46.537	-0.068	-0.068	0.000	0.000	0.000	0.000
229	A	229	GLN	0	0.039	0.020	42.873	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.001	0.006	42.697	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.008	0.005	43.274	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.930	0.978	34.366	-0.112	-0.112	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.038	0.027	39.837	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.025	0.002	34.862	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.014	-0.020	38.006	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	GLN	0	0.003	-0.005	36.746	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.008	-0.006	30.186	0.010	0.010	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.800	-0.852	31.820	0.060	0.060	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.027	-0.007	27.996	0.012	0.012	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.048	0.038	26.350	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.017	0.000	23.050	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.028	0.009	28.609	0.011	0.011	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.008	0.016	24.087	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.073	0.017	28.293	0.014	0.014	0.000	0.000	0.000	0.000
245	A	245	SER	0	0.020	-0.008	27.554	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.006	-0.011	30.142	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.021	0.012	31.838	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.011	0.015	31.551	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.016	0.016	34.151	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.029	-0.015	37.600	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.003	-0.002	37.271	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.859	-0.928	39.781	0.018	0.018	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.022	-0.004	35.154	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.837	0.896	39.477	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	255	HIS	0	0.017	0.004	39.964	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.018	0.012	39.478	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.084	-0.051	39.596	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.037	-0.023	33.594	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.056	-0.017	30.296	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	CYS	0	0.003	-0.001	28.409	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.019	0.005	30.432	0.008	0.008	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.017	0.009	26.785	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.841	-0.908	29.493	0.022	0.022	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.021	-0.022	27.649	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.005	0.003	31.342	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.020	0.001	32.432	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	ASN	0	-0.022	-0.016	32.077	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.014	0.018	25.729	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	GLN	0	0.032	0.012	27.492	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.012	-0.007	27.624	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.014	0.010	28.774	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	HIS	0	-0.048	-0.037	28.347	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.024	-0.011	25.197	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.854	0.943	28.498	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	HIS	0	0.040	0.018	27.505	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.016	0.012	29.697	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.021	-0.033	30.901	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.037	0.024	32.892	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.902	0.951	31.826	0.024	0.024	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.784	-0.870	36.895	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.023	-0.018	39.183	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.005	0.023	37.606	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.054	-0.049	34.538	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	CYS	0	0.018	0.019	33.690	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.016	0.018	28.455	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.780	-0.853	29.549	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.066	0.040	26.242	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.013	-0.007	27.251	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.038	-0.010	29.194	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.005	0.008	32.008	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	THR	0	-0.020	-0.011	34.428	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.980	0.985	36.983	0.018	0.018	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.043	-0.029	39.618	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.001	-0.014	41.661	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.810	-0.870	43.464	0.011	0.011	0.000	0.000	0.000	0.000
296	A	296	TYR	0	-0.028	-0.033	36.095	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.883	0.945	40.686	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.038	0.026	38.133	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	PRO	0	-0.013	-0.003	35.228	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.008	0.009	33.091	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.002	-0.006	28.761	0.007	0.007	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.695	-0.814	26.678	0.087	0.087	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.013	-0.002	29.657	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.012	-0.004	24.673	0.007	0.007	0.000	0.000	0.000	0.000
305	A	305	TYR	0	0.002	-0.034	30.063	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.939	0.963	31.045	0.002	0.002	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.830	-0.872	31.810	0.053	0.053	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.069	-0.046	32.483	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	309	SER	0	0.002	-0.024	33.599	0.005	0.005	0.000	0.000	0.000	0.000
310	A	310	TYR	0	0.026	0.016	36.205	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.015	-0.027	38.185	0.007	0.007	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.025	0.006	40.971	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	313	THR	0	0.001	-0.007	43.063	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.066	-0.027	44.314	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	LYS	0	0.032	0.026	46.718	0.012	0.012	0.000	0.000	0.000	0.000
316	A	501	HOH	0	-0.005	-0.010	20.970	0.011	0.011	0.000	0.000	0.000	0.000
317	A	503	HOH	0	-0.008	-0.018	17.657	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	510	HOH	0	-0.025	-0.023	17.458	0.019	0.019	0.000	0.000	0.000	0.000
319	A	511	HOH	0	-0.060	-0.055	11.378	-0.020	-0.020	0.000	0.000	0.000	0.000
320	A	522	HOH	0	-0.039	-0.025	11.470	0.003	0.003	0.000	0.000	0.000	0.000
321	A	523	HOH	0	-0.043	-0.048	25.976	0.001	0.001	0.000	0.000	0.000	0.000
322	A	525	HOH	0	-0.007	-0.011	17.515	0.007	0.007	0.000	0.000	0.000	0.000
323	A	527	HOH	0	-0.006	-0.017	27.615	0.005	0.005	0.000	0.000	0.000	0.000
324	A	528	HOH	0	0.001	-0.005	13.476	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	530	HOH	0	-0.041	-0.036	24.346	0.004	0.004	0.000	0.000	0.000	0.000
326	A	534	HOH	0	-0.035	-0.037	19.555	0.007	0.007	0.000	0.000	0.000	0.000
327	A	536	HOH	0	-0.016	-0.031	6.517	-0.312	-0.312	0.000	0.000	0.000	0.000
328	A	539	HOH	0	-0.035	-0.028	10.232	-0.026	-0.026	0.000	0.000	0.000	0.000
329	A	540	HOH	0	-0.028	-0.036	24.445	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	541	HOH	0	-0.053	-0.047	12.162	0.022	0.022	0.000	0.000	0.000	0.000
331	A	543	HOH	0	-0.027	-0.028	23.979	0.005	0.005	0.000	0.000	0.000	0.000
332	A	544	HOH	0	-0.010	-0.010	16.796	0.010	0.010	0.000	0.000	0.000	0.000
333	A	545	HOH	0	-0.041	-0.040	14.082	-0.025	-0.025	0.000	0.000	0.000	0.000
334	A	546	HOH	0	0.011	0.002	4.476	0.322	0.341	0.000	-0.003	-0.017	0.000
335	A	553	HOH	0	0.009	0.001	22.606	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	556	HOH	0	-0.010	-0.012	30.585	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	557	HOH	0	-0.009	-0.006	14.103	-0.022	-0.022	0.000	0.000	0.000	0.000
338	A	558	HOH	0	-0.085	-0.069	23.923	0.004	0.004	0.000	0.000	0.000	0.000
339	A	559	HOH	0	0.007	0.001	10.947	0.053	0.053	0.000	0.000	0.000	0.000
340	A	566	HOH	0	0.009	-0.002	25.817	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	567	HOH	0	-0.023	-0.029	8.936	0.018	0.018	0.000	0.000	0.000	0.000
342	A	568	HOH	0	-0.045	-0.047	8.456	-0.055	-0.055	0.000	0.000	0.000	0.000
343	A	569	HOH	0	0.020	-0.021	7.030	-0.086	-0.086	0.000	0.000	0.000	0.000
344	A	570	HOH	0	-0.063	-0.045	13.434	0.019	0.019	0.000	0.000	0.000	0.000
345	A	571	HOH	0	-0.019	-0.029	21.382	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	572	HOH	0	-0.009	-0.008	32.423	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	574	HOH	0	0.034	0.022	14.857	-0.026	-0.026	0.000	0.000	0.000	0.000
348	A	575	HOH	0	0.002	-0.001	9.122	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	577	HOH	0	-0.020	-0.034	18.560	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	578	HOH	0	-0.032	-0.038	15.167	0.011	0.011	0.000	0.000	0.000	0.000
351	A	581	HOH	0	-0.053	-0.036	21.490	0.013	0.013	0.000	0.000	0.000	0.000
352	A	582	HOH	0	-0.041	-0.035	20.226	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	583	HOH	0	-0.031	-0.023	23.898	0.005	0.005	0.000	0.000	0.000	0.000
354	A	584	HOH	0	-0.017	-0.016	26.729	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	586	HOH	0	-0.051	-0.041	14.507	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	587	HOH	0	-0.041	-0.030	13.981	0.004	0.004	0.000	0.000	0.000	0.000
357	A	588	HOH	0	0.003	-0.008	26.471	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	589	HOH	0	0.003	-0.031	29.514	0.002	0.002	0.000	0.000	0.000	0.000
359	A	590	HOH	0	-0.045	-0.035	8.162	0.024	0.024	0.000	0.000	0.000	0.000
360	A	592	HOH	0	0.001	-0.014	11.527	0.064	0.064	0.000	0.000	0.000	0.000
361	A	593	HOH	0	-0.036	-0.030	10.594	0.043	0.043	0.000	0.000	0.000	0.000
362	A	598	HOH	0	0.056	0.034	21.485	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	601	HOH	0	0.001	-0.008	13.294	-0.015	-0.015	0.000	0.000	0.000	0.000
364	A	602	HOH	0	-0.014	-0.014	10.732	0.025	0.025	0.000	0.000	0.000	0.000
365	A	605	HOH	0	-0.018	-0.025	12.576	0.007	0.007	0.000	0.000	0.000	0.000
366	A	607	HOH	0	-0.010	-0.017	23.050	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	608	HOH	0	-0.027	-0.038	8.926	0.003	0.003	0.000	0.000	0.000	0.000
368	A	610	HOH	0	-0.039	-0.033	11.672	0.019	0.019	0.000	0.000	0.000	0.000
369	A	613	HOH	0	-0.029	-0.021	34.010	0.000	0.000	0.000	0.000	0.000	0.000
370	A	616	HOH	0	-0.016	-0.007	30.949	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	618	HOH	0	0.028	0.019	6.035	-0.290	-0.290	0.000	0.000	0.000	0.000
372	A	622	HOH	0	-0.017	-0.018	29.679	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	624	HOH	0	-0.011	-0.003	2.724	-3.657	-2.171	0.556	-0.887	-1.154	0.004
374	A	625	HOH	0	-0.029	-0.037	19.464	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	626	HOH	0	-0.035	-0.027	7.685	0.114	0.114	0.000	0.000	0.000	0.000
376	A	629	HOH	0	-0.044	-0.031	9.177	-0.032	-0.032	0.000	0.000	0.000	0.000
377	A	632	HOH	0	0.000	-0.002	13.845	-0.015	-0.015	0.000	0.000	0.000	0.000
378	A	637	HOH	0	-0.002	-0.014	28.447	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	641	HOH	0	-0.048	-0.047	38.361	0.000	0.000	0.000	0.000	0.000	0.000
380	A	643	HOH	0	-0.009	-0.008	28.613	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	645	HOH	0	-0.013	-0.026	27.027	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	646	HOH	0	-0.019	-0.017	26.028	0.005	0.005	0.000	0.000	0.000	0.000
383	A	649	HOH	0	-0.016	-0.021	16.709	0.003	0.003	0.000	0.000	0.000	0.000
384	A	653	HOH	0	-0.019	-0.019	17.761	0.006	0.006	0.000	0.000	0.000	0.000
385	A	656	HOH	0	0.013	-0.004	27.098	0.006	0.006	0.000	0.000	0.000	0.000
386	A	665	HOH	0	-0.050	-0.043	25.481	0.001	0.001	0.000	0.000	0.000	0.000
387	A	668	HOH	0	0.009	-0.010	22.624	0.002	0.002	0.000	0.000	0.000	0.000
388	A	670	HOH	0	-0.042	-0.035	25.906	0.004	0.004	0.000	0.000	0.000	0.000
389	A	671	HOH	0	0.019	0.019	17.005	-0.017	-0.017	0.000	0.000	0.000	0.000
390	A	676	HOH	0	-0.022	-0.029	18.453	0.000	0.000	0.000	0.000	0.000	0.000
391	A	679	HOH	0	0.035	0.025	38.171	0.002	0.002	0.000	0.000	0.000	0.000
392	A	684	HOH	0	-0.038	-0.030	4.890	-0.080	-0.047	0.000	-0.001	-0.033	0.000
393	A	686	HOH	0	-0.015	-0.015	29.055	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	688	HOH	0	0.044	0.023	21.999	0.001	0.001	0.000	0.000	0.000	0.000
395	A	689	HOH	0	-0.017	-0.017	12.875	0.018	0.018	0.000	0.000	0.000	0.000
396	A	691	HOH	0	0.005	0.000	7.025	-0.127	-0.127	0.000	0.000	0.000	0.000
397	A	700	HOH	0	0.007	-0.001	13.641	0.011	0.011	0.000	0.000	0.000	0.000
398	A	702	HOH	0	0.002	-0.021	27.032	0.000	0.000	0.000	0.000	0.000	0.000
399	A	706	HOH	0	-0.003	-0.006	16.102	-0.022	-0.022	0.000	0.000	0.000	0.000
400	A	709	HOH	0	-0.011	-0.013	28.726	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	714	HOH	0	0.005	-0.002	11.220	0.063	0.063	0.000	0.000	0.000	0.000
402	A	715	HOH	0	-0.016	-0.011	12.660	0.033	0.033	0.000	0.000	0.000	0.000
403	A	718	HOH	0	0.031	0.019	26.380	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	733	HOH	0	-0.028	-0.026	12.397	-0.031	-0.031	0.000	0.000	0.000	0.000
405	A	753	HOH	0	0.000	-0.008	12.165	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	757	HOH	0	0.011	0.002	12.268	0.011	0.011	0.000	0.000	0.000	0.000
407	A	763	HOH	0	0.018	0.005	27.968	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	770	HOH	0	-0.006	-0.010	13.223	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #409(A:410:HBA )