FMO DATABASE

FMODB ID: KRNV3

Calculation Name: 7OFU-A-Xray89

Preferred Name:

Target Type:

Ligand Name: methyl 3,4-bis(oxidanyl)benzoate

ligand 3-letter code: HE9

PDB ID: 7OFU

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	391
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4968619.856383
FMO2-HF: Nuclear repulsion	4834768.764286
FMO2-HF: Total energy	-133851.092097
FMO2-MP2: Total energy	-134231.382593

3D Structure

Snapshot

Ligand structure

HE9

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.
-76.442	-84.373	56.697	-24.475	-24.290	0.138

Interactive mode: IFIE and PIEDA for fragment #391(A:601:HE9 )

Summations of interaction energy for fragment #391(A:601:HE9 )

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.
-76.442	-84.373	56.697	-24.475	-24.29	-0.138

Interaction energy analysis for fragmet #391(A:601:HE9 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.138 / q_NPA : -0.137

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	-0.971	-1.002	43.065	-0.161	-0.161	0.000	0.000	0.000	0.000
2	A	2	VAL	0	-0.022	0.000	37.668	0.000	0.000	0.000	0.000	0.000	0.000
3	A	3	ARG	1	0.951	0.981	38.397	0.184	0.184	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.022	0.004	33.194	-0.003	-0.003	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.060	-0.021	30.812	0.012	0.012	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.902	0.963	27.110	0.384	0.384	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.041	-0.015	25.196	0.019	0.019	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.017	0.007	21.193	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.013	0.014	19.464	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.004	-0.008	15.530	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.041	0.012	11.164	0.140	0.140	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.706	-0.806	10.686	-1.771	-1.771	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.005	0.025	12.782	0.133	0.133	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.013	0.013	11.972	0.120	0.120	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.006	-0.001	10.621	0.211	0.211	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.068	-0.013	14.616	0.080	0.080	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.014	0.004	14.093	0.122	0.122	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.051	-0.049	19.430	0.082	0.082	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.023	0.000	20.881	0.028	0.028	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.013	25.267	0.021	0.021	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.005	0.007	27.571	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.759	-0.867	30.172	-0.215	-0.215	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.090	-0.049	33.462	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.057	-0.043	35.417	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.023	-0.005	31.875	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.007	-0.029	31.011	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.056	0.007	26.643	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.004	0.007	26.816	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.056	-0.027	27.392	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.030	-0.004	27.704	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.064	0.013	22.551	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.027	0.040	22.296	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.026	-0.025	21.676	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.030	0.023	21.786	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.049	-0.032	20.863	0.045	0.045	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.032	-0.007	22.824	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.823	-0.902	22.824	-0.195	-0.195	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.044	0.022	22.696	0.039	0.039	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.059	-0.018	23.644	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.797	-0.873	25.651	-0.252	-0.252	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.006	-0.010	26.196	0.020	0.020	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.028	-0.002	26.114	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.899	0.933	27.950	0.148	0.148	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.004	0.015	31.071	0.015	0.015	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.887	0.938	31.724	0.165	0.165	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.029	0.021	30.767	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.038	-0.018	32.860	0.024	0.024	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.102	0.031	33.758	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.029	-0.005	34.503	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.052	0.033	29.717	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.795	-0.877	29.376	-0.314	-0.314	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.049	-0.034	27.880	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.864	0.926	26.298	0.231	0.231	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.051	0.029	19.745	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.022	-0.001	22.076	0.054	0.054	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.005	-0.024	15.320	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.020	-0.014	17.292	0.084	0.084	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.037	-0.025	16.291	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.004	-0.003	12.270	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.048	-0.014	14.411	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.755	-0.876	15.372	-1.073	-1.073	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.906	-0.961	12.806	-1.121	-1.121	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.021	-0.023	11.179	-0.332	-0.332	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.004	0.009	10.711	-0.373	-0.373	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.975	0.999	9.892	0.773	0.773	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.032	-0.012	5.951	-0.140	-0.140	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.745	-0.835	5.845	-2.984	-2.984	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.006	-0.007	7.446	-0.154	-0.154	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.031	-0.022	2.749	-1.597	0.629	2.156	-1.053	-3.328	0.003
70	A	70	GLU	-1	-0.774	-0.810	1.576	-66.362	-85.295	48.353	-19.941	-9.479	-0.141
71	A	71	TYR	0	0.002	0.000	3.630	1.069	1.262	0.004	0.121	-0.318	0.001
72	A	72	TYR	0	-0.059	-0.057	6.853	0.753	0.753	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.030	0.010	2.573	-4.468	0.912	5.917	-2.242	-9.055	-0.001
74	A	74	THR	0	0.036	0.005	3.715	-1.060	-0.545	0.008	-0.157	-0.367	-0.001
75	A	75	THR	0	0.042	0.031	6.259	-0.184	-0.184	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.813	-0.855	9.140	-0.098	-0.098	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.039	-0.001	11.311	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.059	-0.026	14.612	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.027	0.015	10.771	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.045	0.013	12.963	0.043	0.043	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.012	0.016	15.667	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.776	0.888	12.952	0.030	0.030	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.053	0.035	14.856	0.072	0.072	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.028	0.005	16.931	0.026	0.026	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.049	-0.043	20.233	0.027	0.027	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.021	0.015	19.212	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.031	0.022	19.871	0.021	0.021	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.026	-0.019	21.887	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	HIS	0	0.025	0.005	24.591	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.020	0.002	21.052	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.803	0.887	24.219	0.193	0.193	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.825	0.916	25.811	0.090	0.090	0.000	0.000	0.000	0.000
93	A	93	TRP	0	-0.058	-0.034	22.507	0.012	0.012	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.843	0.926	28.188	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.061	0.006	23.430	0.019	0.019	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.037	0.002	27.740	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.076	0.021	26.539	0.026	0.026	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.034	-0.021	29.675	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.027	-0.020	30.226	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.007	0.007	30.426	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.013	0.016	25.126	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.031	0.011	23.580	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.002	-0.012	24.621	0.034	0.034	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.029	-0.022	22.296	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.917	0.982	26.901	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.031	0.029	29.135	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.018	-0.021	28.836	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.850	-0.910	27.100	0.029	0.029	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.058	-0.047	26.731	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.050	0.034	24.458	0.026	0.026	0.000	0.000	0.000	0.000
111	A	111	CYS	0	0.006	0.025	24.647	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.019	-0.013	19.088	0.023	0.023	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.006	0.005	18.742	0.031	0.031	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.010	0.005	21.241	0.020	0.020	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.006	0.002	23.116	0.014	0.014	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.059	0.048	18.039	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.007	-0.007	19.192	0.043	0.043	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.001	0.008	20.227	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.024	-0.024	19.923	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.005	0.004	14.790	0.026	0.026	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.066	-0.039	18.526	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.065	-0.010	21.298	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.017	0.014	16.964	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.882	-0.917	17.421	0.763	0.763	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.004	0.002	12.239	0.077	0.077	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.950	0.980	11.771	-0.955	-0.955	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.028	0.005	8.717	0.236	0.236	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.053	0.024	3.888	-2.665	-2.170	0.002	-0.114	-0.383	0.001
129	A	129	PRO	0	0.050	0.033	4.541	-0.664	-0.481	-0.001	-0.008	-0.174	0.000
130	A	130	PRO	0	0.065	0.041	6.052	0.104	0.104	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.004	0.021	8.964	0.160	0.160	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.010	-0.017	7.899	0.025	0.025	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.046	-0.019	8.185	-0.436	-0.436	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.738	-0.826	12.426	-0.655	-0.655	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.023	-0.015	14.347	0.025	0.025	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.038	-0.024	14.378	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.017	0.015	16.217	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.947	0.970	18.487	0.193	0.193	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.009	-0.008	18.946	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.877	0.953	17.464	-0.384	-0.384	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.009	0.009	22.054	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.040	0.028	23.908	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.976	-0.976	23.702	-0.063	-0.063	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.020	0.015	20.778	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.023	0.006	20.446	0.018	0.018	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.030	0.010	17.587	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.055	0.032	13.198	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.007	-0.014	15.967	0.050	0.050	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.009	0.007	17.855	0.019	0.019	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.012	0.003	11.978	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.020	0.010	13.252	0.044	0.044	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.006	0.008	14.500	0.021	0.021	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.008	0.011	13.609	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.003	-0.047	7.015	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	155	CYS	0	-0.072	-0.028	11.359	0.050	0.050	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.062	-0.028	12.496	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.829	0.916	15.716	-0.165	-0.165	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.048	-0.039	18.911	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.031	0.010	21.598	0.023	0.023	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.022	0.017	23.935	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.818	-0.853	22.062	0.106	0.106	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.002	0.014	24.233	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.036	0.018	21.675	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.831	-0.893	20.924	0.317	0.317	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.022	0.005	19.818	0.024	0.024	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.850	0.911	16.143	-0.484	-0.484	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.816	-0.881	16.545	0.504	0.504	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.018	-0.034	15.170	0.039	0.039	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.034	-0.025	14.052	0.044	0.044	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.034	-0.014	13.080	0.114	0.114	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.024	-0.019	10.175	0.144	0.144	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.021	-0.017	9.095	0.122	0.122	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.001	-0.031	9.270	0.196	0.196	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.007	0.019	7.216	0.306	0.306	0.000	0.000	0.000	0.000
175	A	175	HIS	0	0.006	0.027	4.230	0.374	0.656	0.001	-0.037	-0.245	0.000
176	A	176	ALA	0	0.010	0.003	5.746	0.119	0.119	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.040	-0.006	7.199	-0.104	-0.104	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.049	0.012	8.828	-0.625	-0.625	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.822	-0.896	8.174	3.682	3.682	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.039	-0.032	11.145	-0.290	-0.290	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.070	-0.005	14.256	-0.222	-0.222	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.918	0.953	16.066	-0.585	-0.585	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.823	0.927	18.884	-0.674	-0.674	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.052	-0.017	21.493	0.023	0.023	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.014	0.006	23.564	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.001	-0.021	26.501	0.010	0.010	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.007	0.003	28.618	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.016	0.003	31.390	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	CYM	-1	-0.777	-0.771	35.234	0.207	0.207	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.939	0.953	37.390	-0.184	-0.184	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.029	-0.040	40.316	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.037	-0.100	36.248	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.025	0.033	37.136	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.017	-0.011	33.922	0.014	0.014	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.000	0.005	27.874	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.014	0.008	26.924	0.029	0.029	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.027	-0.012	22.098	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.002	-0.009	19.503	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.012	-0.001	18.039	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.939	0.952	13.889	-1.346	-1.346	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.071	0.064	11.950	0.014	0.014	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.075	0.027	10.131	-0.180	-0.180	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.856	-0.929	12.947	1.010	1.010	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.068	-0.034	15.742	-0.122	-0.122	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.011	0.008	15.176	-0.092	-0.092	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.004	0.031	15.827	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.055	-0.035	18.846	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.002	0.011	22.184	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.033	-0.026	23.960	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.051	-0.032	27.249	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.073	0.039	27.304	0.027	0.027	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.028	0.008	28.680	0.009	0.009	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.007	-0.048	25.689	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.827	-0.924	29.056	0.289	0.289	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.007	-0.014	32.575	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.020	-0.011	24.593	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.866	0.936	29.269	-0.332	-0.332	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.839	0.934	31.479	-0.257	-0.257	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.000	0.001	32.882	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.012	0.003	29.714	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.032	-0.025	33.001	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.000	-0.006	29.259	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.006	-0.007	31.624	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	CYS	0	0.017	0.015	32.483	0.019	0.019	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.042	0.013	32.066	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	CYS	0	-0.062	-0.019	34.683	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.024	0.019	37.458	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.902	0.942	39.111	-0.173	-0.173	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.019	-0.017	36.744	0.009	0.009	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.013	0.019	33.668	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.017	-0.005	34.532	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.941	0.991	25.403	-0.393	-0.393	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.050	0.022	30.556	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.036	-0.007	24.936	0.014	0.014	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.013	-0.024	27.750	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.053	-0.058	24.503	0.016	0.016	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.005	-0.002	20.318	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.782	-0.826	20.381	0.525	0.525	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.027	-0.013	18.482	0.089	0.089	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.034	0.031	17.448	-0.072	-0.072	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.016	0.006	15.112	-0.088	-0.088	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.033	0.008	19.957	0.061	0.061	0.000	0.000	0.000	0.000
243	A	243	MET	0	0.007	0.020	18.988	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.068	0.023	21.341	0.042	0.042	0.000	0.000	0.000	0.000
245	A	245	SER	0	0.031	-0.004	22.246	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.010	-0.017	24.559	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.030	0.008	27.432	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.007	0.017	28.926	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.024	0.010	31.107	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.045	-0.022	34.085	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.016	0.002	31.947	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.857	-0.922	35.675	0.149	0.149	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.024	0.003	31.086	0.011	0.011	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.847	0.901	34.859	-0.170	-0.170	0.000	0.000	0.000	0.000
255	A	255	HIS	0	0.010	0.002	35.059	0.013	0.013	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.011	-0.001	34.233	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.104	-0.063	33.276	0.012	0.012	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.019	-0.006	28.558	0.014	0.014	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.042	-0.015	24.697	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	260	CYS	0	-0.024	-0.005	24.196	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.003	0.003	26.241	0.022	0.022	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.006	0.005	24.444	-0.017	-0.017	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.757	-0.838	26.819	0.162	0.162	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.026	-0.023	28.103	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.017	-0.014	30.247	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.014	-0.007	33.048	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.014	0.004	33.156	0.006	0.006	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.001	-0.017	25.552	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.042	-0.010	29.419	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.025	-0.009	30.728	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.065	0.028	30.962	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	HIS	0	-0.087	-0.055	30.134	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.038	-0.012	24.428	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.812	0.911	28.667	-0.139	-0.139	0.000	0.000	0.000	0.000
275	A	275	HIS	0	0.031	0.017	24.211	0.012	0.012	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.006	0.002	28.370	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.005	-0.033	28.181	0.018	0.018	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.002	-0.007	29.934	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.884	0.943	28.653	-0.218	-0.218	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.771	-0.861	33.406	0.143	0.143	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.028	-0.017	36.456	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.007	0.019	34.052	0.012	0.012	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.054	-0.041	33.029	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	284	CYS	0	0.016	0.012	32.534	0.017	0.017	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.021	0.028	28.842	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.802	-0.872	30.101	0.135	0.135	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.061	0.024	28.941	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.017	0.001	30.006	0.004	0.004	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.028	0.000	32.712	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.010	0.019	33.545	0.012	0.012	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.012	0.004	35.654	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.980	0.985	36.636	-0.090	-0.090	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.016	-0.015	38.661	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.014	0.004	39.198	0.004	0.004	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.822	-0.894	39.873	0.155	0.155	0.000	0.000	0.000	0.000
296	A	296	TYR	0	-0.038	-0.042	34.636	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.867	0.921	37.310	-0.143	-0.143	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.051	0.039	35.549	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	299	PRO	0	-0.021	0.002	33.360	0.008	0.008	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.001	0.003	29.071	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.035	-0.006	25.449	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.740	-0.821	22.739	0.384	0.384	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.016	0.000	25.134	-0.024	-0.024	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.029	0.014	19.009	0.033	0.033	0.000	0.000	0.000	0.000
305	A	305	TYR	0	0.008	-0.028	23.750	-0.051	-0.051	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.946	0.964	23.635	-0.295	-0.295	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.810	-0.856	22.870	0.420	0.420	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.065	-0.057	23.205	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.012	-0.023	22.992	0.040	0.040	0.000	0.000	0.000	0.000
310	A	310	TYR	0	0.018	0.010	25.676	-0.050	-0.050	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.018	-0.019	27.458	0.035	0.035	0.000	0.000	0.000	0.000
312	A	312	THR	0	0.000	0.019	30.195	-0.026	-0.026	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.038	-0.028	32.697	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.061	-0.026	34.362	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	315	LYS	0	0.044	0.034	35.787	0.039	0.039	0.000	0.000	0.000	0.000
316	A	725	HOH	0	-0.030	-0.027	23.435	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	740	HOH	0	-0.033	-0.027	16.049	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	742	HOH	0	0.009	0.009	23.287	0.000	0.000	0.000	0.000	0.000	0.000
319	A	747	HOH	0	-0.025	-0.025	32.211	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	751	HOH	0	-0.054	-0.053	2.314	2.670	4.398	0.257	-1.044	-0.941	0.000
321	A	753	HOH	0	-0.006	-0.009	15.142	-0.053	-0.053	0.000	0.000	0.000	0.000
322	A	754	HOH	0	-0.025	-0.025	22.463	0.007	0.007	0.000	0.000	0.000	0.000
323	A	756	HOH	0	-0.043	-0.035	14.505	0.058	0.058	0.000	0.000	0.000	0.000
324	A	757	HOH	0	-0.050	-0.036	14.983	0.053	0.053	0.000	0.000	0.000	0.000
325	A	759	HOH	0	-0.062	-0.046	17.793	0.020	0.020	0.000	0.000	0.000	0.000
326	A	763	HOH	0	-0.052	-0.031	25.621	0.007	0.007	0.000	0.000	0.000	0.000
327	A	765	HOH	0	-0.007	-0.005	24.290	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	768	HOH	0	-0.003	-0.006	33.521	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	769	HOH	0	-0.049	-0.032	35.624	0.000	0.000	0.000	0.000	0.000	0.000
330	A	770	HOH	0	-0.035	-0.030	7.861	-0.330	-0.330	0.000	0.000	0.000	0.000
331	A	772	HOH	0	-0.016	-0.015	20.203	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	773	HOH	0	-0.044	-0.039	7.795	-0.070	-0.070	0.000	0.000	0.000	0.000
333	A	778	HOH	0	-0.010	-0.027	20.654	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	784	HOH	0	-0.012	0.001	13.830	0.059	0.059	0.000	0.000	0.000	0.000
335	A	786	HOH	0	-0.071	-0.051	12.434	0.045	0.045	0.000	0.000	0.000	0.000
336	A	788	HOH	0	-0.048	-0.043	15.339	0.080	0.080	0.000	0.000	0.000	0.000
337	A	791	HOH	0	-0.025	-0.015	14.189	0.026	0.026	0.000	0.000	0.000	0.000
338	A	792	HOH	0	-0.054	-0.042	11.385	-0.132	-0.132	0.000	0.000	0.000	0.000
339	A	794	HOH	0	0.006	0.001	34.159	0.005	0.005	0.000	0.000	0.000	0.000
340	A	795	HOH	0	0.012	0.013	27.286	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	796	HOH	0	-0.001	-0.009	18.286	0.032	0.032	0.000	0.000	0.000	0.000
342	A	798	HOH	0	0.006	-0.006	27.289	0.000	0.000	0.000	0.000	0.000	0.000
343	A	799	HOH	0	-0.003	-0.011	8.711	-0.113	-0.113	0.000	0.000	0.000	0.000
344	A	800	HOH	0	-0.044	-0.033	21.701	0.015	0.015	0.000	0.000	0.000	0.000
345	A	803	HOH	0	-0.039	-0.033	18.380	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	806	HOH	0	-0.027	-0.029	36.794	0.000	0.000	0.000	0.000	0.000	0.000
347	A	812	HOH	0	0.018	0.017	16.542	-0.031	-0.031	0.000	0.000	0.000	0.000
348	A	815	HOH	0	-0.032	-0.031	37.502	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	821	HOH	0	-0.035	-0.038	23.463	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	825	HOH	0	0.000	-0.010	20.547	0.017	0.017	0.000	0.000	0.000	0.000
351	A	827	HOH	0	0.005	-0.031	21.607	0.013	0.013	0.000	0.000	0.000	0.000
352	A	828	HOH	0	0.028	0.015	20.362	0.040	0.040	0.000	0.000	0.000	0.000
353	A	829	HOH	0	-0.009	-0.005	19.028	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	830	HOH	0	-0.026	-0.025	27.737	0.004	0.004	0.000	0.000	0.000	0.000
355	A	831	HOH	0	-0.022	-0.036	21.705	0.013	0.013	0.000	0.000	0.000	0.000
356	A	832	HOH	0	-0.029	-0.031	12.191	-0.020	-0.020	0.000	0.000	0.000	0.000
357	A	835	HOH	0	0.025	0.006	17.964	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	836	HOH	0	-0.002	0.001	23.012	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	838	HOH	0	-0.016	-0.013	34.243	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	839	HOH	0	-0.045	-0.046	18.683	-0.009	-0.009	0.000	0.000	0.000	0.000
361	A	841	HOH	0	-0.039	-0.028	24.534	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	845	HOH	0	0.011	-0.020	12.872	0.089	0.089	0.000	0.000	0.000	0.000
363	A	851	HOH	0	-0.006	-0.019	21.088	0.000	0.000	0.000	0.000	0.000	0.000
364	A	858	HOH	0	-0.058	-0.045	8.590	0.093	0.093	0.000	0.000	0.000	0.000
365	A	861	HOH	0	-0.012	-0.011	21.640	-0.014	-0.014	0.000	0.000	0.000	0.000
366	A	863	HOH	0	-0.004	-0.014	23.667	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	864	HOH	0	0.025	0.017	31.837	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	866	HOH	0	-0.026	-0.017	13.432	-0.022	-0.022	0.000	0.000	0.000	0.000
369	A	867	HOH	0	-0.004	-0.013	28.017	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	877	HOH	0	-0.031	-0.021	34.992	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	880	HOH	0	0.000	-0.001	20.395	0.008	0.008	0.000	0.000	0.000	0.000
372	A	883	HOH	0	0.029	0.018	32.644	0.005	0.005	0.000	0.000	0.000	0.000
373	A	886	HOH	0	-0.024	-0.022	29.227	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	890	HOH	0	0.004	0.003	38.252	0.000	0.000	0.000	0.000	0.000	0.000
375	A	906	HOH	0	0.030	0.021	31.992	0.007	0.007	0.000	0.000	0.000	0.000
376	A	908	HOH	0	0.004	-0.007	19.822	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	919	HOH	0	0.028	0.019	31.308	0.002	0.002	0.000	0.000	0.000	0.000
378	A	923	HOH	0	0.042	0.018	18.969	-0.013	-0.013	0.000	0.000	0.000	0.000
379	A	926	HOH	0	0.047	0.032	24.381	0.001	0.001	0.000	0.000	0.000	0.000
380	A	933	HOH	0	0.021	0.002	27.550	0.008	0.008	0.000	0.000	0.000	0.000
381	A	935	HOH	0	-0.001	-0.001	29.164	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	937	HOH	0	0.001	-0.011	21.245	0.006	0.006	0.000	0.000	0.000	0.000
383	A	940	HOH	0	0.028	0.021	22.162	0.013	0.013	0.000	0.000	0.000	0.000
384	A	947	HOH	0	0.028	-0.009	29.926	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	963	HOH	0	0.014	0.006	16.710	0.030	0.030	0.000	0.000	0.000	0.000
386	A	967	HOH	0	-0.004	0.000	19.695	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	973	HOH	0	-0.030	-0.027	20.683	0.004	0.004	0.000	0.000	0.000	0.000
388	A	978	HOH	0	-0.019	-0.025	5.934	0.557	0.557	0.000	0.000	0.000	0.000
389	A	1020	HOH	0	-0.002	-0.006	34.477	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	1021	HOH	0	-0.004	-0.018	33.254	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #391(A:601:HE9 )