FMO DATABASE

FMODB ID: R1718

Calculation Name: 7KOK-A-Xray89

Preferred Name:

Target Type:

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

ligand 3-letter code: Y96

PDB ID: 7KOK

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-01-18

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	441
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5222142.748717
FMO2-HF: Nuclear repulsion	5085091.399959
FMO2-HF: Total energy	-137051.348758
FMO2-MP2: Total energy	-137441.005722

3D Structure

Snapshot

Ligand structure

Y96

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.
-126.959	-78.979	66.245	-34.911	-79.320	0.080

Interactive mode: IFIE and PIEDA for fragment #441(A:501:Y96 )

Summations of interaction energy for fragment #441(A:501:Y96 )

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.
-126.959	-78.979	66.245	-34.911	-79.32	-0.08

Interaction energy analysis for fragmet #441(A:501:Y96 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.079 / q_NPA : -0.021

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	0.017	0.000	49.895	0.002	0.002	0.000	0.000	0.000	0.000
2	A	3	ARG	1	0.924	0.958	46.199	0.088	0.088	0.000	0.000	0.000	0.000
3	A	4	THR	0	-0.015	-0.012	45.847	0.001	0.001	0.000	0.000	0.000	0.000
4	A	5	ILE	0	-0.013	0.009	40.347	0.000	0.000	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.883	0.914	43.454	0.144	0.144	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.009	0.008	37.808	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.035	0.020	36.978	0.009	0.009	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.008	0.017	34.532	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.023	0.008	30.803	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.037	0.023	28.570	0.002	0.002	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.722	-0.827	27.644	-0.379	-0.379	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.070	-0.034	29.278	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.014	0.005	30.701	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.017	-0.013	33.790	0.035	0.035	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.045	-0.005	34.573	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	HIS	1	0.796	0.871	34.942	0.253	0.253	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.003	0.007	39.122	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.004	0.012	38.700	0.014	0.014	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.035	-0.024	41.791	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.009	0.022	39.201	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.782	-0.885	42.616	-0.078	-0.078	0.000	0.000	0.000	0.000
22	A	23	MET	0	-0.066	-0.037	42.569	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.086	-0.061	43.219	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	MET	0	0.017	0.018	41.322	0.007	0.007	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.032	-0.032	36.073	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.061	0.008	34.286	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.005	-0.010	33.635	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.074	-0.034	34.421	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.005	0.010	37.757	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.014	-0.003	34.577	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.056	0.059	32.583	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.044	-0.039	27.544	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.014	0.014	29.652	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.058	-0.041	24.422	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.004	0.005	28.472	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.858	-0.908	27.045	-0.326	-0.326	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.027	0.002	23.515	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.067	-0.027	23.807	0.009	0.009	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.814	-0.885	25.112	-0.164	-0.164	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.000	0.004	26.990	0.021	0.021	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.011	-0.013	28.757	0.013	0.013	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.926	0.952	29.270	0.061	0.061	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.012	0.010	31.886	0.014	0.014	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.887	0.945	35.132	0.064	0.064	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.033	0.018	38.104	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	47	HIS	0	-0.046	-0.013	36.703	0.007	0.007	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.092	0.024	40.345	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.020	0.001	38.830	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.042	0.028	35.503	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.762	-0.871	38.792	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.015	-0.007	40.662	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.866	0.938	35.266	0.198	0.198	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.017	0.007	32.554	0.018	0.018	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.036	-0.026	31.790	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.048	0.024	26.648	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.017	-0.014	29.748	0.020	0.020	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.003	0.009	25.737	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.030	0.015	27.779	0.018	0.018	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.025	0.008	30.732	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.824	-0.909	33.498	-0.179	-0.179	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.796	-0.894	34.247	-0.215	-0.215	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.043	0.032	34.654	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.025	0.019	32.374	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.816	0.885	30.160	0.166	0.166	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.018	0.030	30.051	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.790	-0.887	31.150	-0.295	-0.295	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.003	-0.001	26.898	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.035	-0.008	24.848	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.867	-0.913	26.892	-0.369	-0.369	0.000	0.000	0.000	0.000
70	A	71	TYR	0	0.026	0.009	26.385	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.060	-0.066	22.320	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.052	-0.011	22.289	-0.087	-0.087	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.028	0.006	19.969	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.011	-0.012	22.691	0.009	0.009	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.782	-0.818	18.087	-0.318	-0.318	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.059	0.019	21.590	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.046	-0.029	18.375	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.005	0.008	17.483	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.035	0.019	19.786	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.048	0.020	21.593	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.795	0.887	14.506	0.552	0.552	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.014	0.001	17.291	-0.071	-0.071	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.033	-0.002	18.998	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.028	0.004	17.767	0.029	0.029	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.013	0.018	15.291	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.041	0.027	16.699	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.019	-0.010	19.771	0.010	0.010	0.000	0.000	0.000	0.000
88	A	89	HIS	0	0.009	0.020	16.514	0.080	0.080	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.019	0.005	15.468	0.047	0.047	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.875	0.937	18.036	0.382	0.382	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.831	0.902	20.598	0.423	0.423	0.000	0.000	0.000	0.000
92	A	93	TRP	0	-0.051	-0.019	12.337	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.832	0.926	19.031	0.556	0.556	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.048	0.003	17.010	-0.113	-0.113	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.023	0.014	19.202	0.050	0.050	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.024	0.009	21.148	-0.077	-0.077	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.009	-0.002	19.642	0.068	0.068	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.003	-0.005	21.179	-0.107	-0.107	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.026	0.007	22.837	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.036	0.014	18.062	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.020	0.013	19.794	0.066	0.066	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.022	-0.005	16.383	-0.192	-0.192	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.022	-0.017	13.023	0.073	0.073	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.913	0.986	15.133	0.407	0.407	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.014	0.032	9.614	0.034	0.034	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.028	0.006	12.954	0.201	0.201	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.740	-0.792	12.226	-0.821	-0.821	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.042	0.023	7.091	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.055	0.044	7.331	-0.817	-0.817	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.026	0.014	6.161	-0.163	-0.163	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.016	-0.020	4.488	-0.260	-0.077	-0.001	-0.014	-0.168	0.000
112	A	113	LEU	0	0.003	0.004	6.590	0.194	0.194	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.012	0.006	9.930	0.257	0.257	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.010	0.004	7.808	0.296	0.296	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.014	0.019	9.954	0.217	0.217	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.022	0.010	11.493	0.269	0.269	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.012	-0.005	13.611	0.220	0.220	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.001	-0.008	11.796	0.164	0.164	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.020	0.013	14.324	0.176	0.176	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.086	-0.027	16.820	0.262	0.262	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.072	-0.022	16.004	0.223	0.223	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.018	0.013	15.094	0.040	0.040	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.869	-0.886	19.149	-0.728	-0.728	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.014	-0.003	17.479	-0.061	-0.061	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.913	0.962	21.507	0.693	0.693	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.018	0.000	17.902	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.002	-0.011	22.523	0.086	0.086	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.056	0.041	20.954	0.049	0.049	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.022	0.011	24.264	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.007	0.031	23.140	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.009	-0.006	17.934	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	133	GLN	0	0.006	0.012	21.963	-0.080	-0.080	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.816	-0.886	24.761	-0.550	-0.550	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.020	-0.012	21.790	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.041	-0.015	20.090	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	137	TYR	0	0.001	-0.010	22.390	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.859	0.899	25.091	0.541	0.541	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.010	0.008	20.256	0.012	0.012	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.813	0.889	22.399	0.767	0.767	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.029	0.000	23.742	0.023	0.023	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.008	0.004	23.815	0.045	0.045	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.859	-0.893	23.918	-0.509	-0.509	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.065	0.028	18.851	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.003	0.021	19.097	-0.088	-0.088	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.048	0.025	18.935	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.048	0.034	17.910	-0.053	-0.053	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.031	-0.020	14.907	-0.136	-0.136	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.046	-0.015	14.550	-0.123	-0.123	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.019	0.014	15.927	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.019	0.014	11.552	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.028	-0.006	9.885	-0.120	-0.120	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.011	0.013	12.064	0.037	0.037	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.026	-0.048	14.321	0.088	0.088	0.000	0.000	0.000	0.000
154	A	155	CYS	0	-0.078	-0.021	8.983	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.028	-0.001	9.237	0.067	0.067	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.843	0.960	3.994	1.698	1.908	0.000	-0.024	-0.185	0.000
157	A	158	THR	0	-0.001	0.024	9.429	0.100	0.100	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.017	0.003	9.842	-0.282	-0.282	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.029	0.004	10.163	0.282	0.282	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.774	-0.858	5.659	-0.304	-0.304	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.010	0.026	3.071	-1.388	-0.444	0.051	-0.221	-0.774	0.000
162	A	163	GLY	0	0.072	0.044	2.874	-4.310	-1.778	0.921	-1.184	-2.269	-0.014
163	A	164	ASP	-1	-0.722	-0.833	1.789	-44.104	-41.421	18.021	-7.942	-12.763	-0.079
164	A	165	VAL	0	0.011	-0.003	3.688	2.178	2.512	0.112	0.372	-0.818	0.003
165	A	166	ARG	1	0.835	0.899	4.180	8.538	9.007	-0.001	-0.027	-0.441	0.000
166	A	167	GLU	-1	-0.761	-0.831	4.053	-2.729	-2.308	0.001	-0.092	-0.330	0.000
167	A	168	THR	0	0.033	-0.008	6.847	1.424	1.424	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.045	-0.018	9.227	0.788	0.788	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.013	0.009	9.786	0.556	0.556	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.029	0.024	7.629	0.539	0.539	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.030	-0.013	12.139	0.363	0.363	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.007	-0.017	12.616	0.199	0.199	0.000	0.000	0.000	0.000
173	A	174	GLN	0	0.014	0.010	12.627	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.041	-0.010	15.323	0.272	0.272	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.002	0.002	18.870	0.071	0.071	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.029	-0.005	20.983	0.019	0.019	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.036	0.013	18.020	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.747	-0.824	22.432	-0.650	-0.650	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.034	-0.031	25.561	0.029	0.029	0.000	0.000	0.000	0.000
180	A	181	CYS	0	-0.041	0.016	21.524	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.821	0.891	23.595	0.446	0.446	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.809	0.915	15.296	1.001	1.001	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.006	0.010	22.206	0.018	0.018	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.003	-0.002	18.075	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.021	-0.004	22.492	0.026	0.026	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.001	-0.007	20.796	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.021	0.014	23.401	0.020	0.020	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.067	-0.035	24.949	0.025	0.025	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.960	0.961	26.539	0.041	0.041	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.024	0.015	28.840	0.007	0.007	0.000	0.000	0.000	0.000
191	A	192	CYS	0	0.032	0.005	27.347	0.006	0.006	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.047	0.046	29.328	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.004	-0.002	27.861	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.001	0.007	25.526	0.022	0.022	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.048	0.022	25.242	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.054	-0.025	22.280	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	THR	0	0.001	-0.007	23.751	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.005	0.000	17.487	0.014	0.014	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.947	0.956	21.298	0.595	0.595	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.046	0.040	20.543	-0.041	-0.041	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.040	0.003	14.520	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.929	-0.965	15.437	-1.018	-1.018	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.050	-0.022	16.527	0.036	0.036	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.021	0.012	15.202	0.056	0.056	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.020	0.014	9.578	-0.036	-0.036	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.017	-0.027	11.780	0.215	0.215	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.003	0.021	3.076	-0.864	-0.239	0.121	-0.133	-0.613	0.001
208	A	209	GLY	0	-0.039	-0.021	8.122	0.265	0.265	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.054	-0.033	9.245	0.325	0.325	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.062	0.044	7.351	-0.268	-0.268	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.032	0.004	11.322	-0.077	-0.077	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.013	-0.043	15.205	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.824	-0.911	17.413	-0.415	-0.415	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.067	-0.044	16.932	0.048	0.048	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.003	-0.008	15.785	0.028	0.028	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.833	0.911	18.003	0.545	0.545	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.926	0.973	21.641	0.280	0.280	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.031	0.022	20.533	0.034	0.034	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.063	-0.023	15.128	0.032	0.032	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.049	-0.036	17.193	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.017	-0.011	14.755	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.064	0.037	15.287	0.021	0.021	0.000	0.000	0.000	0.000
223	A	224	CYS	0	-0.015	-0.002	18.164	-0.051	-0.051	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.066	0.018	21.635	0.031	0.031	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.077	-0.022	23.000	0.024	0.024	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.046	0.029	22.786	0.018	0.018	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.881	0.921	22.521	0.006	0.006	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.036	0.020	16.700	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.043	-0.027	20.430	0.004	0.004	0.000	0.000	0.000	0.000
230	A	231	THR	0	0.003	0.012	20.323	0.008	0.008	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.969	1.007	15.329	0.542	0.542	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.058	0.032	19.557	0.009	0.009	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.035	0.000	19.956	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.006	-0.006	21.990	0.030	0.030	0.000	0.000	0.000	0.000
235	A	236	GLN	0	0.022	-0.003	24.834	0.022	0.022	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.015	-0.004	19.899	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.817	-0.885	23.914	-0.420	-0.420	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.051	0.005	19.937	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.028	0.025	21.400	0.027	0.027	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.002	0.010	15.329	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.019	0.010	16.127	0.017	0.017	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.032	0.007	7.580	0.075	0.075	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.057	0.023	11.408	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.023	-0.014	5.912	0.011	0.011	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.005	-0.003	6.194	0.246	0.246	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.042	0.038	2.783	-3.560	-0.476	1.100	-1.135	-3.049	0.013
247	A	248	PRO	0	-0.003	0.037	2.518	-7.569	-3.898	4.709	-1.536	-6.844	0.018
248	A	249	ALA	0	0.018	0.025	4.995	0.624	0.757	-0.001	-0.017	-0.116	0.000
249	A	250	GLN	0	-0.017	-0.012	8.661	-0.521	-0.521	0.000	0.000	0.000	0.000
250	A	251	TYR	0	-0.003	-0.001	10.899	0.051	0.051	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.880	-0.939	12.739	-0.150	-0.150	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.023	0.000	12.178	-0.042	-0.042	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.806	0.910	16.170	0.277	0.277	0.000	0.000	0.000	0.000
254	A	255	HIS	0	0.029	0.007	19.839	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.007	0.010	21.535	0.037	0.037	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.079	-0.048	19.580	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	PHE	0	-0.046	-0.018	14.618	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.027	0.004	16.952	0.061	0.061	0.000	0.000	0.000	0.000
259	A	260	CYS	0	-0.004	0.003	13.151	0.067	0.067	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.014	0.008	10.456	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.018	-0.014	5.793	0.343	0.343	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.697	-0.794	6.962	-0.686	-0.686	0.000	0.000	0.000	0.000
263	A	264	TYR	0	-0.050	-0.036	2.496	-8.995	-3.031	4.039	-2.402	-7.602	-0.026
264	A	265	THR	0	-0.005	-0.005	5.430	1.018	1.018	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.032	0.018	6.068	-0.120	-0.120	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.003	-0.002	3.790	-1.248	-0.684	0.004	-0.219	-0.349	-0.001
267	A	268	TYR	0	0.081	0.041	2.468	-15.185	-4.161	6.697	-4.324	-13.397	0.011
268	A	269	GLN	0	0.008	-0.001	1.801	-19.296	-19.887	17.885	-7.058	-10.237	0.059
269	A	270	CYS	0	-0.029	-0.005	2.996	-7.049	-7.909	0.419	2.314	-1.873	-0.002
270	A	271	GLY	0	0.033	0.036	3.636	-1.354	-1.075	0.001	-0.039	-0.241	0.000
271	A	272	HIS	0	-0.050	-0.030	5.116	-1.512	-1.395	-0.001	-0.003	-0.113	0.000
272	A	273	TYR	0	0.032	-0.003	2.380	-3.443	-1.367	2.087	-1.031	-3.132	-0.008
273	A	274	LYS	1	0.822	0.947	7.254	1.154	1.154	0.000	0.000	0.000	0.000
274	A	275	HIS	0	0.049	0.029	9.055	-0.100	-0.100	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.002	0.014	11.645	0.267	0.267	0.000	0.000	0.000	0.000
276	A	277	THR	0	-0.002	-0.025	13.884	-0.069	-0.069	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.013	0.004	16.812	0.113	0.113	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.871	0.939	19.757	0.757	0.757	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.754	-0.868	23.073	-0.440	-0.440	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.013	-0.010	23.509	0.051	0.051	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.029	0.005	17.874	-0.057	-0.057	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.019	-0.030	18.995	0.083	0.083	0.000	0.000	0.000	0.000
283	A	284	CYS	0	0.011	0.005	14.660	-0.146	-0.146	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.013	0.006	15.013	0.109	0.109	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.792	-0.868	13.150	-1.201	-1.201	0.000	0.000	0.000	0.000
286	A	287	GLY	0	0.089	0.043	14.023	0.132	0.132	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.051	-0.013	15.007	0.021	0.021	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.018	0.007	17.209	0.086	0.086	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.018	0.000	18.177	-0.099	-0.099	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.004	-0.003	18.368	0.079	0.079	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.872	0.941	19.852	0.333	0.333	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.015	-0.008	19.993	0.034	0.034	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.033	0.019	21.924	-0.039	-0.039	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.758	-0.825	21.026	-0.275	-0.275	0.000	0.000	0.000	0.000
295	A	296	TYR	0	-0.035	-0.047	11.718	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.901	0.937	15.185	0.008	0.008	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.041	0.027	12.398	0.022	0.022	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.016	0.009	7.382	0.038	0.038	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.026	0.017	7.250	-0.450	-0.450	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.004	-0.001	2.528	-1.731	-0.943	1.727	-0.584	-1.930	-0.004
301	A	302	ASP	-1	-0.662	-0.786	4.714	-6.799	-6.682	-0.001	-0.007	-0.109	0.000
302	A	303	VAL	0	-0.004	0.006	7.463	0.248	0.248	0.000	0.000	0.000	0.000
303	A	304	PHE	0	0.019	0.003	9.819	-0.048	-0.048	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.013	-0.042	13.913	0.207	0.207	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.904	0.947	17.500	0.782	0.782	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.810	-0.860	20.820	-0.574	-0.574	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.019	-0.024	22.789	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	309	SER	0	-0.008	-0.016	26.032	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	TYR	0	0.017	0.029	24.482	0.024	0.024	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.008	-0.026	26.971	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.039	-0.002	26.459	0.013	0.013	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.036	-0.027	28.338	0.004	0.004	0.000	0.000	0.000	0.000
313	A	314	ILE	-1	-0.940	-0.953	26.656	-0.191	-0.191	0.000	0.000	0.000	0.000
314	A	601	HOH	0	0.003	-0.002	21.254	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	603	HOH	0	-0.022	-0.030	2.267	-4.698	-3.488	2.114	-1.591	-1.734	0.005
316	A	604	HOH	0	0.036	0.027	12.248	-0.055	-0.055	0.000	0.000	0.000	0.000
317	A	607	HOH	0	0.002	-0.011	22.134	0.019	0.019	0.000	0.000	0.000	0.000
318	A	609	HOH	0	-0.022	-0.013	24.631	0.000	0.000	0.000	0.000	0.000	0.000
319	A	610	HOH	0	-0.026	-0.033	12.324	0.041	0.041	0.000	0.000	0.000	0.000
320	A	611	HOH	0	-0.042	-0.027	23.549	0.010	0.010	0.000	0.000	0.000	0.000
321	A	613	HOH	0	-0.035	-0.048	2.735	-1.616	-0.871	0.190	-0.318	-0.617	-0.001
322	A	614	HOH	0	-0.012	-0.019	23.241	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	615	HOH	0	-0.009	-0.010	25.172	0.007	0.007	0.000	0.000	0.000	0.000
324	A	616	HOH	0	0.029	0.020	28.358	-0.012	-0.012	0.000	0.000	0.000	0.000
325	A	617	HOH	0	-0.039	-0.037	16.516	0.010	0.010	0.000	0.000	0.000	0.000
326	A	618	HOH	0	-0.039	-0.034	16.340	0.008	0.008	0.000	0.000	0.000	0.000
327	A	619	HOH	0	-0.021	-0.038	21.890	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	620	HOH	0	0.007	0.005	15.504	0.040	0.040	0.000	0.000	0.000	0.000
329	A	623	HOH	0	-0.026	-0.021	2.675	-2.989	-2.261	0.811	-0.625	-0.915	-0.007
330	A	624	HOH	0	-0.031	-0.036	31.022	0.000	0.000	0.000	0.000	0.000	0.000
331	A	626	HOH	0	-0.004	-0.015	3.106	-2.564	-1.921	0.071	-0.320	-0.394	-0.002
332	A	627	HOH	0	-0.040	-0.024	21.463	0.021	0.021	0.000	0.000	0.000	0.000
333	A	628	HOH	0	-0.004	-0.013	16.692	0.008	0.008	0.000	0.000	0.000	0.000
334	A	630	HOH	0	-0.010	-0.018	7.454	-0.044	-0.044	0.000	0.000	0.000	0.000
335	A	631	HOH	0	-0.038	-0.030	19.074	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	632	HOH	0	-0.016	-0.016	8.821	0.167	0.167	0.000	0.000	0.000	0.000
337	A	633	HOH	0	-0.022	-0.017	10.237	0.122	0.122	0.000	0.000	0.000	0.000
338	A	635	HOH	0	-0.040	-0.040	2.940	-1.654	-1.106	0.092	-0.262	-0.378	-0.001
339	A	637	HOH	0	-0.044	-0.036	11.130	0.061	0.061	0.000	0.000	0.000	0.000
340	A	639	HOH	0	0.035	0.027	27.341	0.004	0.004	0.000	0.000	0.000	0.000
341	A	643	HOH	0	-0.001	-0.002	29.126	0.002	0.002	0.000	0.000	0.000	0.000
342	A	644	HOH	0	-0.053	-0.043	37.379	0.005	0.005	0.000	0.000	0.000	0.000
343	A	645	HOH	0	-0.030	-0.021	21.769	0.009	0.009	0.000	0.000	0.000	0.000
344	A	646	HOH	0	0.016	0.014	22.986	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	647	HOH	0	-0.022	-0.022	30.987	0.000	0.000	0.000	0.000	0.000	0.000
346	A	648	HOH	0	-0.021	-0.027	2.598	0.977	1.714	0.246	-0.472	-0.512	-0.003
347	A	649	HOH	0	-0.011	-0.017	4.457	0.008	0.054	0.000	-0.008	-0.038	0.000
348	A	650	HOH	0	-0.007	-0.016	2.545	-1.162	1.173	1.361	-1.728	-1.969	-0.019
349	A	651	HOH	0	0.020	0.010	23.784	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	652	HOH	0	-0.048	-0.052	31.684	0.005	0.005	0.000	0.000	0.000	0.000
351	A	655	HOH	0	0.029	0.003	22.586	0.016	0.016	0.000	0.000	0.000	0.000
352	A	656	HOH	0	0.008	-0.007	8.647	-0.018	-0.018	0.000	0.000	0.000	0.000
353	A	657	HOH	0	-0.008	-0.024	9.453	0.110	0.110	0.000	0.000	0.000	0.000
354	A	658	HOH	0	-0.012	-0.023	22.527	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	659	HOH	0	-0.005	-0.033	12.750	0.022	0.022	0.000	0.000	0.000	0.000
356	A	662	HOH	0	-0.025	-0.026	6.775	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	665	HOH	0	-0.014	-0.018	6.988	-0.162	-0.162	0.000	0.000	0.000	0.000
358	A	666	HOH	0	0.008	-0.001	25.427	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	667	HOH	0	0.018	0.019	25.804	-0.019	-0.019	0.000	0.000	0.000	0.000
360	A	668	HOH	0	0.001	-0.013	22.028	0.002	0.002	0.000	0.000	0.000	0.000
361	A	669	HOH	0	-0.051	-0.040	19.184	0.013	0.013	0.000	0.000	0.000	0.000
362	A	670	HOH	0	-0.047	-0.038	18.797	0.026	0.026	0.000	0.000	0.000	0.000
363	A	671	HOH	0	-0.038	-0.034	23.896	-0.012	-0.012	0.000	0.000	0.000	0.000
364	A	673	HOH	0	-0.026	-0.031	19.402	0.016	0.016	0.000	0.000	0.000	0.000
365	A	674	HOH	0	-0.030	-0.038	22.727	-0.019	-0.019	0.000	0.000	0.000	0.000
366	A	676	HOH	0	-0.024	-0.016	23.224	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	677	HOH	0	-0.044	-0.042	6.269	0.322	0.322	0.000	0.000	0.000	0.000
368	A	678	HOH	0	-0.050	-0.046	33.055	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	679	HOH	0	-0.038	-0.026	20.494	0.032	0.032	0.000	0.000	0.000	0.000
370	A	681	HOH	0	-0.028	-0.018	27.511	0.019	0.019	0.000	0.000	0.000	0.000
371	A	684	HOH	0	-0.024	-0.048	19.180	0.021	0.021	0.000	0.000	0.000	0.000
372	A	686	HOH	0	0.021	0.008	24.715	-0.014	-0.014	0.000	0.000	0.000	0.000
373	A	688	HOH	0	-0.032	-0.028	4.612	0.382	0.403	0.000	-0.002	-0.019	0.000
374	A	690	HOH	0	-0.014	-0.001	14.334	0.026	0.026	0.000	0.000	0.000	0.000
375	A	691	HOH	0	0.009	-0.005	2.521	-1.069	-0.064	0.672	-0.754	-0.922	-0.005
376	A	692	HOH	0	-0.038	-0.032	29.413	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	693	HOH	0	-0.012	-0.010	12.215	-0.044	-0.044	0.000	0.000	0.000	0.000
378	A	694	HOH	0	0.005	-0.025	13.930	0.069	0.069	0.000	0.000	0.000	0.000
379	A	695	HOH	0	-0.030	-0.043	22.827	0.008	0.008	0.000	0.000	0.000	0.000
380	A	697	HOH	0	-0.027	-0.027	27.130	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	698	HOH	0	-0.014	-0.013	6.130	-0.071	-0.071	0.000	0.000	0.000	0.000
382	A	699	HOH	0	-0.038	-0.027	2.466	-0.276	1.183	0.692	-0.988	-1.164	0.000
383	A	700	HOH	0	0.013	0.016	35.983	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	701	HOH	0	-0.014	-0.012	3.425	0.318	0.964	0.201	-0.328	-0.519	-0.001
385	A	703	HOH	0	-0.010	-0.016	16.819	0.029	0.029	0.000	0.000	0.000	0.000
386	A	704	HOH	0	-0.024	-0.019	16.851	0.044	0.044	0.000	0.000	0.000	0.000
387	A	705	HOH	0	-0.006	-0.004	25.514	-0.012	-0.012	0.000	0.000	0.000	0.000
388	A	706	HOH	0	0.003	-0.006	9.010	0.178	0.178	0.000	0.000	0.000	0.000
389	A	707	HOH	0	-0.039	-0.030	26.888	0.009	0.009	0.000	0.000	0.000	0.000
390	A	708	HOH	0	-0.023	-0.030	12.941	0.072	0.072	0.000	0.000	0.000	0.000
391	A	713	HOH	0	-0.042	-0.046	9.431	0.042	0.042	0.000	0.000	0.000	0.000
392	A	717	HOH	0	0.030	0.019	9.220	-0.049	-0.049	0.000	0.000	0.000	0.000
393	A	718	HOH	0	-0.013	-0.012	14.701	0.037	0.037	0.000	0.000	0.000	0.000
394	A	720	HOH	0	0.025	0.025	26.315	-0.009	-0.009	0.000	0.000	0.000	0.000
395	A	723	HOH	0	0.007	0.006	16.001	-0.012	-0.012	0.000	0.000	0.000	0.000
396	A	724	HOH	0	-0.010	-0.005	19.784	-0.011	-0.011	0.000	0.000	0.000	0.000
397	A	726	HOH	0	-0.010	-0.018	12.155	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	727	HOH	0	0.002	-0.007	11.141	-0.095	-0.095	0.000	0.000	0.000	0.000
399	A	729	HOH	0	-0.014	-0.033	10.705	-0.018	-0.018	0.000	0.000	0.000	0.000
400	A	730	HOH	0	0.027	0.020	16.914	0.017	0.017	0.000	0.000	0.000	0.000
401	A	731	HOH	0	-0.006	-0.008	2.373	0.273	2.135	0.954	-1.278	-1.538	-0.010
402	A	732	HOH	0	-0.007	-0.015	8.852	-0.252	-0.252	0.000	0.000	0.000	0.000
403	A	735	HOH	0	-0.037	-0.029	7.544	-0.014	-0.014	0.000	0.000	0.000	0.000
404	A	736	HOH	0	0.006	-0.015	29.779	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	739	HOH	0	0.018	0.000	14.775	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	740	HOH	0	-0.005	-0.011	22.629	-0.036	-0.036	0.000	0.000	0.000	0.000
407	A	741	HOH	0	0.028	0.017	25.706	-0.016	-0.016	0.000	0.000	0.000	0.000
408	A	742	HOH	0	0.011	-0.003	15.200	-0.031	-0.031	0.000	0.000	0.000	0.000
409	A	745	HOH	0	0.004	-0.001	17.201	-0.015	-0.015	0.000	0.000	0.000	0.000
410	A	746	HOH	0	-0.010	-0.007	10.155	-0.071	-0.071	0.000	0.000	0.000	0.000
411	A	748	HOH	0	0.004	-0.014	21.219	-0.034	-0.034	0.000	0.000	0.000	0.000
412	A	751	HOH	0	-0.037	-0.021	23.945	-0.010	-0.010	0.000	0.000	0.000	0.000
413	A	752	HOH	0	0.010	-0.001	15.121	0.021	0.021	0.000	0.000	0.000	0.000
414	A	753	HOH	0	0.008	0.002	23.419	-0.019	-0.019	0.000	0.000	0.000	0.000
415	A	754	HOH	0	-0.045	-0.032	13.495	0.056	0.056	0.000	0.000	0.000	0.000
416	A	757	HOH	0	-0.010	-0.010	18.766	-0.030	-0.030	0.000	0.000	0.000	0.000
417	A	766	HOH	0	0.007	0.001	35.575	0.005	0.005	0.000	0.000	0.000	0.000
418	A	767	HOH	0	0.050	0.025	20.017	-0.037	-0.037	0.000	0.000	0.000	0.000
419	A	768	HOH	0	-0.019	-0.030	14.812	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	769	HOH	0	-0.024	-0.023	23.669	-0.012	-0.012	0.000	0.000	0.000	0.000
421	A	770	HOH	0	0.042	0.026	23.757	-0.025	-0.025	0.000	0.000	0.000	0.000
422	A	771	HOH	0	-0.067	-0.059	25.504	-0.006	-0.006	0.000	0.000	0.000	0.000
423	A	773	HOH	0	-0.032	-0.036	24.483	-0.013	-0.013	0.000	0.000	0.000	0.000
424	A	775	HOH	0	-0.013	-0.020	24.128	0.017	0.017	0.000	0.000	0.000	0.000
425	A	776	HOH	0	-0.038	-0.040	17.023	0.034	0.034	0.000	0.000	0.000	0.000
426	A	778	HOH	0	-0.010	-0.021	11.595	0.077	0.077	0.000	0.000	0.000	0.000
427	A	780	HOH	0	-0.008	-0.007	25.886	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	781	HOH	0	-0.015	-0.012	11.708	-0.078	-0.078	0.000	0.000	0.000	0.000
429	A	782	HOH	0	-0.048	-0.036	31.192	-0.013	-0.013	0.000	0.000	0.000	0.000
430	A	783	HOH	0	-0.032	-0.026	6.070	-0.228	-0.228	0.000	0.000	0.000	0.000
431	A	784	HOH	0	0.005	0.006	11.129	-0.134	-0.134	0.000	0.000	0.000	0.000
432	A	790	HOH	0	-0.005	-0.012	15.555	0.030	0.030	0.000	0.000	0.000	0.000
433	A	792	HOH	0	-0.040	-0.032	17.229	0.027	0.027	0.000	0.000	0.000	0.000
434	A	793	HOH	0	0.005	0.001	2.843	-2.211	-0.983	0.951	-0.931	-1.248	-0.007
435	A	797	HOH	0	0.008	-0.004	36.979	0.006	0.006	0.000	0.000	0.000	0.000
436	A	798	HOH	0	0.015	0.006	23.711	0.001	0.001	0.000	0.000	0.000	0.000
437	A	799	HOH	0	-0.003	-0.006	22.689	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	800	HOH	0	-0.006	-0.019	21.818	-0.010	-0.010	0.000	0.000	0.000	0.000
439	A	804	HOH	0	0.008	0.001	9.309	-0.065	-0.065	0.000	0.000	0.000	0.000
440	A	805	HOH	0	-0.001	-0.003	14.556	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #441(A:501:Y96 )