FMO DATABASE

FMODB ID: 666ZZ

Calculation Name: 7SQE-B-Xray89

Preferred Name:

Target Type:

Ligand Name: (1r)-n-[(1h-indol-3-yl)methyl]-n-methyl-1-(naphthalen-1-yl)ethan-1-amine

ligand 3-letter code: JWX

PDB ID: 7SQE

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-12-17

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	404
LigandCharge
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-5075677.280308
FMO2-HF: Nuclear repulsion	4940640.961201
FMO2-HF: Total energy	-135036.319107
FMO2-MP2: Total energy	-135421.228945

3D Structure

Snapshot

Ligand structure

JWX

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.
-184.950	-141.589	71.522	-36.402	-78.482	0.271

Interactive mode: IFIE and PIEDA for fragment #404(B:501:JWX)

Summations of interaction energy for fragment #404(B:501:JWX)

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.
-184.95	-141.589	71.522	-36.402	-78.482	-0.271

Interaction energy analysis for fragmet #404(B:501:JWX)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.730 / q_NPA : 0.862

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	B	0	ALA	1	0.817	0.888	52.423	5.610	5.610	0.000	0.000	0.000	0.000
2	B	1	GLU	-1	-0.774	-0.882	52.375	-5.605	-5.605	0.000	0.000	0.000	0.000
3	B	2	VAL	0	-0.033	-0.005	47.368	-0.070	-0.070	0.000	0.000	0.000	0.000
4	B	3	ARG	1	0.886	0.936	45.709	6.346	6.346	0.000	0.000	0.000	0.000
5	B	4	THR	0	-0.011	-0.022	44.847	-0.094	-0.094	0.000	0.000	0.000	0.000
6	B	5	ILE	0	-0.029	-0.003	39.551	0.069	0.069	0.000	0.000	0.000	0.000
7	B	6	LYS	1	0.943	0.973	42.240	6.412	6.412	0.000	0.000	0.000	0.000
8	B	7	VAL	0	-0.015	0.007	36.641	-0.045	-0.045	0.000	0.000	0.000	0.000
9	B	8	PHE	0	0.019	0.012	35.914	0.185	0.185	0.000	0.000	0.000	0.000
10	B	9	THR	0	0.000	0.004	33.089	-0.155	-0.155	0.000	0.000	0.000	0.000
11	B	9	THR	0	0.041	0.017	29.427	0.037	0.037	0.000	0.000	0.000	0.000
12	B	11	VAL	0	0.003	-0.011	27.174	-0.205	-0.205	0.000	0.000	0.000	0.000
13	B	12	ASP	-1	-0.680	-0.803	26.447	-10.133	-10.133	0.000	0.000	0.000	0.000
14	B	13	ASN	0	-0.025	0.004	28.107	0.088	0.088	0.000	0.000	0.000	0.000
15	B	14	ILE	0	-0.024	0.001	29.935	0.074	0.074	0.000	0.000	0.000	0.000
16	B	15	ASN	0	-0.067	-0.037	32.433	0.534	0.534	0.000	0.000	0.000	0.000
17	B	16	LEU	0	-0.028	-0.004	33.610	-0.163	-0.163	0.000	0.000	0.000	0.000
18	B	17	HIS	0	-0.030	-0.025	34.361	0.445	0.445	0.000	0.000	0.000	0.000
19	B	18	THR	0	-0.045	-0.032	37.673	-0.031	-0.031	0.000	0.000	0.000	0.000
20	B	19	GLN	0	-0.011	0.005	37.110	0.199	0.199	0.000	0.000	0.000	0.000
21	B	20	VAL	0	-0.031	-0.022	40.418	0.034	0.034	0.000	0.000	0.000	0.000
22	B	20	VAL	0	-0.011	0.002	37.929	-0.054	-0.054	0.000	0.000	0.000	0.000
23	B	22	ASP	-1	-0.720	-0.862	41.305	-6.456	-6.456	0.000	0.000	0.000	0.000
24	B	23	MET	0	-0.065	-0.022	41.454	-0.085	-0.085	0.000	0.000	0.000	0.000
25	B	24	SER	0	-0.099	-0.068	42.159	-0.045	-0.045	0.000	0.000	0.000	0.000
26	B	25	MET	0	0.005	0.020	39.591	0.023	0.023	0.000	0.000	0.000	0.000
27	B	26	THR	0	-0.057	-0.049	34.063	0.013	0.013	0.000	0.000	0.000	0.000
28	B	27	TYR	0	0.055	-0.005	32.800	0.132	0.132	0.000	0.000	0.000	0.000
29	B	28	GLY	0	-0.012	-0.008	32.134	0.002	0.002	0.000	0.000	0.000	0.000
30	B	29	GLN	0	-0.052	-0.019	32.883	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	29	GLN	0	-0.021	0.008	36.331	0.173	0.173	0.000	0.000	0.000	0.000
32	B	31	PHE	0	0.022	-0.006	33.119	0.081	0.081	0.000	0.000	0.000	0.000
33	B	32	GLY	0	0.039	0.039	31.286	-0.177	-0.177	0.000	0.000	0.000	0.000
34	B	33	PRO	0	-0.062	-0.051	26.111	0.020	0.020	0.000	0.000	0.000	0.000
35	B	34	THR	0	0.021	0.012	28.159	0.059	0.059	0.000	0.000	0.000	0.000
36	B	35	TYR	0	-0.037	-0.029	22.403	-0.141	-0.141	0.000	0.000	0.000	0.000
37	B	36	LEU	0	0.000	0.022	27.167	0.236	0.236	0.000	0.000	0.000	0.000
38	B	37	ASP	-1	-0.873	-0.929	26.470	-10.133	-10.133	0.000	0.000	0.000	0.000
39	B	38	GLY	0	0.058	0.021	22.795	-0.333	-0.333	0.000	0.000	0.000	0.000
40	B	39	ALA	0	-0.078	-0.032	22.802	-0.306	-0.306	0.000	0.000	0.000	0.000
41	B	40	ASP	-1	-0.770	-0.852	23.947	-10.043	-10.043	0.000	0.000	0.000	0.000
42	B	41	VAL	0	0.003	-0.004	25.730	0.170	0.170	0.000	0.000	0.000	0.000
43	B	42	THR	0	0.031	-0.009	27.408	0.364	0.364	0.000	0.000	0.000	0.000
44	B	43	LYS	1	0.837	0.904	25.964	10.321	10.321	0.000	0.000	0.000	0.000
45	B	44	ILE	0	-0.005	0.009	30.703	0.177	0.177	0.000	0.000	0.000	0.000
46	B	45	LYS	1	0.873	0.932	33.871	7.117	7.117	0.000	0.000	0.000	0.000
47	B	46	PRO	0	0.034	0.024	37.293	-0.079	-0.079	0.000	0.000	0.000	0.000
48	B	47	HIS	0	-0.046	-0.019	35.998	0.034	0.034	0.000	0.000	0.000	0.000
49	B	48	ASN	0	0.101	0.031	39.399	0.054	0.054	0.000	0.000	0.000	0.000
50	B	49	SER	0	-0.018	-0.010	38.291	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	50	HIS	0	0.043	0.034	34.651	-0.028	-0.028	0.000	0.000	0.000	0.000
52	B	51	GLU	-1	-0.807	-0.888	37.923	-6.882	-6.882	0.000	0.000	0.000	0.000
53	B	52	GLY	0	-0.006	-0.006	39.989	-0.036	-0.036	0.000	0.000	0.000	0.000
54	B	53	LYS	1	0.888	0.960	34.499	8.173	8.173	0.000	0.000	0.000	0.000
55	B	54	THR	0	0.040	0.012	31.288	0.148	0.148	0.000	0.000	0.000	0.000
56	B	55	PHE	0	-0.033	-0.017	30.521	-0.222	-0.222	0.000	0.000	0.000	0.000
57	B	56	TYR	0	0.016	-0.011	26.082	0.111	0.111	0.000	0.000	0.000	0.000
58	B	57	VAL	0	0.007	0.003	28.371	0.076	0.076	0.000	0.000	0.000	0.000
59	B	58	LEU	0	-0.014	-0.013	23.927	-0.341	-0.341	0.000	0.000	0.000	0.000
60	B	59	PRO	0	0.029	0.013	25.606	0.306	0.306	0.000	0.000	0.000	0.000
61	B	60	ASN	0	-0.038	-0.018	28.571	-0.061	-0.061	0.000	0.000	0.000	0.000
62	B	61	ASP	-1	-0.771	-0.895	30.936	-8.124	-8.124	0.000	0.000	0.000	0.000
63	B	61	ASP	-1	-0.824	-0.901	32.160	-8.716	-8.716	0.000	0.000	0.000	0.000
64	B	63	THR	0	-0.034	-0.023	33.153	-0.115	-0.115	0.000	0.000	0.000	0.000
65	B	64	LEU	0	0.024	0.023	30.592	-0.234	-0.234	0.000	0.000	0.000	0.000
66	B	65	ARG	1	0.805	0.894	28.191	8.713	8.713	0.000	0.000	0.000	0.000
67	B	66	VAL	0	0.016	0.021	28.543	-0.404	-0.404	0.000	0.000	0.000	0.000
68	B	67	GLU	-1	-0.741	-0.835	29.844	-9.072	-9.072	0.000	0.000	0.000	0.000
69	B	68	ALA	0	0.014	0.001	25.328	-0.308	-0.308	0.000	0.000	0.000	0.000
70	B	69	PHE	0	-0.058	-0.025	24.201	-0.553	-0.553	0.000	0.000	0.000	0.000
71	B	70	GLU	-1	-0.909	-0.958	25.672	-9.699	-9.699	0.000	0.000	0.000	0.000
72	B	71	TYR	0	-0.016	-0.021	25.051	-0.365	-0.365	0.000	0.000	0.000	0.000
73	B	71	TYR	0	-0.070	-0.064	21.051	-0.564	-0.564	0.000	0.000	0.000	0.000
74	B	73	HIS	0	-0.063	-0.010	20.993	-0.794	-0.794	0.000	0.000	0.000	0.000
75	B	74	THR	0	0.021	-0.001	18.377	-0.477	-0.477	0.000	0.000	0.000	0.000
76	B	74	THR	0	0.047	0.020	21.122	0.247	0.247	0.000	0.000	0.000	0.000
77	B	76	ASP	-1	-0.776	-0.822	16.822	-14.427	-14.427	0.000	0.000	0.000	0.000
78	B	77	PRO	0	0.066	0.030	20.223	0.000	0.000	0.000	0.000	0.000	0.000
79	B	78	SER	0	-0.048	-0.027	17.499	0.027	0.027	0.000	0.000	0.000	0.000
80	B	79	PHE	0	0.033	0.021	16.230	-0.197	-0.197	0.000	0.000	0.000	0.000
81	B	80	LEU	0	0.019	0.007	18.781	-0.428	-0.428	0.000	0.000	0.000	0.000
82	B	81	GLY	0	0.025	0.023	20.565	-0.025	-0.025	0.000	0.000	0.000	0.000
83	B	82	ARG	1	0.773	0.879	13.386	16.764	16.764	0.000	0.000	0.000	0.000
84	B	83	TYR	0	0.044	0.023	16.231	-0.604	-0.604	0.000	0.000	0.000	0.000
85	B	84	MET	0	-0.018	0.015	18.065	-0.068	-0.068	0.000	0.000	0.000	0.000
86	B	85	SER	0	-0.061	-0.037	16.616	0.205	0.205	0.000	0.000	0.000	0.000
87	B	86	ALA	0	0.063	0.030	14.380	-0.073	-0.073	0.000	0.000	0.000	0.000
88	B	87	LEU	0	0.039	0.023	15.910	-0.098	-0.098	0.000	0.000	0.000	0.000
89	B	88	ASN	0	-0.041	-0.026	19.231	0.605	0.605	0.000	0.000	0.000	0.000
90	B	89	HIS	0	-0.053	-0.022	16.178	0.628	0.628	0.000	0.000	0.000	0.000
91	B	90	THR	0	0.042	0.009	15.437	0.469	0.469	0.000	0.000	0.000	0.000
92	B	91	LYS	1	0.830	0.926	18.018	11.627	11.627	0.000	0.000	0.000	0.000
93	B	91	LYS	1	0.841	0.909	20.676	13.054	13.054	0.000	0.000	0.000	0.000
94	B	93	TRP	0	-0.050	-0.029	12.518	0.027	0.027	0.000	0.000	0.000	0.000
95	B	94	LYS	1	0.849	0.926	19.970	13.084	13.084	0.000	0.000	0.000	0.000
96	B	95	TYR	0	0.045	-0.010	17.825	-1.058	-1.058	0.000	0.000	0.000	0.000
97	B	96	PRO	0	0.000	0.013	19.811	0.587	0.587	0.000	0.000	0.000	0.000
98	B	97	GLN	0	0.022	0.010	21.280	-0.539	-0.539	0.000	0.000	0.000	0.000
99	B	98	VAL	0	-0.026	-0.018	19.542	0.395	0.395	0.000	0.000	0.000	0.000
100	B	99	ASN	0	-0.002	-0.002	20.917	-0.784	-0.784	0.000	0.000	0.000	0.000
101	B	100	GLY	0	-0.004	-0.007	22.654	-0.155	-0.155	0.000	0.000	0.000	0.000
102	B	101	LEU	0	-0.017	0.003	18.110	0.098	0.098	0.000	0.000	0.000	0.000
103	B	102	THR	0	0.018	0.017	19.812	0.322	0.322	0.000	0.000	0.000	0.000
104	B	103	SER	0	0.019	-0.004	16.537	-1.362	-1.362	0.000	0.000	0.000	0.000
105	B	104	ILE	0	-0.012	-0.012	13.826	0.664	0.664	0.000	0.000	0.000	0.000
106	B	105	LYS	1	0.912	0.983	15.914	12.787	12.787	0.000	0.000	0.000	0.000
107	B	106	TRP	0	0.003	0.029	11.068	0.906	0.906	0.000	0.000	0.000	0.000
108	B	107	ALA	0	0.035	0.009	14.232	1.402	1.402	0.000	0.000	0.000	0.000
109	B	108	ASP	-1	-0.798	-0.857	12.445	-18.103	-18.103	0.000	0.000	0.000	0.000
110	B	109	ASN	0	0.000	-0.009	7.464	-0.570	-0.570	0.000	0.000	0.000	0.000
111	B	109	ASN	0	0.084	0.056	8.186	-3.340	-3.340	0.000	0.000	0.000	0.000
112	B	111	SER	0	0.027	0.015	7.555	-0.918	-0.918	0.000	0.000	0.000	0.000
113	B	112	TYR	0	-0.006	-0.011	5.174	0.290	0.290	0.000	0.000	0.000	0.000
114	B	113	LEU	0	0.031	0.018	6.847	1.119	1.119	0.000	0.000	0.000	0.000
115	B	114	ALA	0	-0.006	0.001	10.344	1.496	1.496	0.000	0.000	0.000	0.000
116	B	115	THR	0	-0.002	-0.004	7.859	1.534	1.534	0.000	0.000	0.000	0.000
117	B	116	ALA	0	0.021	0.019	9.497	1.139	1.139	0.000	0.000	0.000	0.000
118	B	117	LEU	0	0.009	0.006	11.026	1.606	1.606	0.000	0.000	0.000	0.000
119	B	117	LEU	0	-0.017	-0.014	13.434	1.332	1.332	0.000	0.000	0.000	0.000
120	B	119	THR	0	0.005	-0.007	11.857	0.898	0.898	0.000	0.000	0.000	0.000
121	B	120	LEU	0	0.004	0.003	14.135	1.061	1.061	0.000	0.000	0.000	0.000
122	B	121	GLN	0	-0.111	-0.049	16.614	1.789	1.789	0.000	0.000	0.000	0.000
123	B	121	GLN	0	-0.047	-0.017	16.100	1.386	1.386	0.000	0.000	0.000	0.000
124	B	123	ILE	0	-0.035	-0.006	15.019	0.211	0.211	0.000	0.000	0.000	0.000
125	B	124	GLU	-1	-0.905	-0.956	19.019	-12.260	-12.260	0.000	0.000	0.000	0.000
126	B	125	LEU	0	0.003	-0.006	17.555	-0.367	-0.367	0.000	0.000	0.000	0.000
127	B	126	LYS	1	0.905	0.960	21.504	12.163	12.163	0.000	0.000	0.000	0.000
128	B	127	PHE	0	0.012	-0.003	17.352	-0.308	-0.308	0.000	0.000	0.000	0.000
129	B	128	ASN	0	-0.003	-0.006	22.030	1.002	1.002	0.000	0.000	0.000	0.000
130	B	129	PRO	0	0.048	0.029	20.302	0.406	0.406	0.000	0.000	0.000	0.000
131	B	129	PRO	0	0.002	0.009	23.597	-0.327	-0.327	0.000	0.000	0.000	0.000
132	B	131	ALA	0	0.036	0.035	22.031	-0.072	-0.072	0.000	0.000	0.000	0.000
133	B	132	LEU	0	-0.020	-0.022	17.403	-0.250	-0.250	0.000	0.000	0.000	0.000
134	B	133	GLN	0	-0.009	0.005	21.466	-0.134	-0.134	0.000	0.000	0.000	0.000
135	B	134	ASP	-1	-0.760	-0.843	24.748	-10.881	-10.881	0.000	0.000	0.000	0.000
136	B	135	ALA	0	-0.043	-0.018	21.591	0.052	0.052	0.000	0.000	0.000	0.000
137	B	136	TYR	0	-0.007	-0.005	19.525	0.080	0.080	0.000	0.000	0.000	0.000
138	B	136	TYR	0	0.005	-0.010	22.388	-0.023	-0.023	0.000	0.000	0.000	0.000
139	B	138	ARG	1	0.855	0.912	25.526	11.455	11.455	0.000	0.000	0.000	0.000
140	B	139	ALA	0	0.006	-0.003	20.150	0.033	0.033	0.000	0.000	0.000	0.000
141	B	140	ARG	1	0.848	0.934	22.299	13.094	13.094	0.000	0.000	0.000	0.000
142	B	141	ALA	0	0.010	0.007	23.526	0.155	0.155	0.000	0.000	0.000	0.000
143	B	142	GLY	0	0.007	0.009	23.830	0.347	0.347	0.000	0.000	0.000	0.000
144	B	143	GLU	-1	-0.920	-0.931	24.065	-11.170	-11.170	0.000	0.000	0.000	0.000
145	B	144	ALA	0	0.047	0.028	19.139	-0.013	-0.013	0.000	0.000	0.000	0.000
146	B	144	ALA	0	0.006	0.024	19.553	-0.675	-0.675	0.000	0.000	0.000	0.000
147	B	146	ASN	0	0.032	0.017	19.005	-0.500	-0.500	0.000	0.000	0.000	0.000
148	B	147	PHE	0	0.057	0.038	17.165	-0.535	-0.535	0.000	0.000	0.000	0.000
149	B	148	CYS	0	-0.030	-0.023	15.187	-1.027	-1.027	0.000	0.000	0.000	0.000
150	B	149	ALA	0	-0.037	-0.009	14.396	-1.015	-1.015	0.000	0.000	0.000	0.000
151	B	150	LEU	0	0.030	0.019	15.334	-0.473	-0.473	0.000	0.000	0.000	0.000
152	B	151	ILE	0	-0.015	0.003	11.365	-0.643	-0.643	0.000	0.000	0.000	0.000
153	B	152	LEU	0	-0.008	0.001	9.270	-1.029	-1.029	0.000	0.000	0.000	0.000
154	B	153	ALA	0	0.012	0.016	11.235	-0.619	-0.619	0.000	0.000	0.000	0.000
155	B	154	TYR	0	-0.015	-0.051	13.305	-0.064	-0.064	0.000	0.000	0.000	0.000
156	B	155	CYS	0	-0.082	-0.029	7.885	-0.700	-0.700	0.000	0.000	0.000	0.000
157	B	156	ASN	0	-0.036	0.001	8.080	-0.422	-0.422	0.000	0.000	0.000	0.000
158	B	157	LYS	1	0.853	0.926	2.830	33.083	33.671	0.110	-0.139	-0.559	0.000
159	B	158	THR	0	-0.010	-0.003	8.060	2.280	2.280	0.000	0.000	0.000	0.000
160	B	159	VAL	0	0.008	0.000	8.657	-1.838	-1.838	0.000	0.000	0.000	0.000
161	B	160	GLY	0	-0.026	-0.003	10.061	0.824	0.824	0.000	0.000	0.000	0.000
162	B	161	GLU	-1	-0.860	-0.889	4.679	-27.112	-27.020	-0.001	-0.003	-0.088	0.000
163	B	162	LEU	0	0.010	0.018	2.733	-0.289	0.545	0.318	-0.245	-0.908	0.001
164	B	163	GLY	0	0.040	0.010	2.820	-0.106	2.198	2.103	-1.819	-2.588	0.000
165	B	164	ASP	-1	-0.709	-0.821	1.744	-124.121	-122.173	23.218	-10.418	-14.748	-0.100
166	B	165	VAL	0	-0.004	0.001	3.126	10.197	10.078	0.113	0.707	-0.700	0.000
167	B	166	ARG	1	0.868	0.922	4.124	54.739	55.224	-0.001	-0.032	-0.453	0.000
168	B	167	GLU	-1	-0.812	-0.889	1.922	-81.028	-81.783	12.782	-5.862	-6.166	-0.075
169	B	168	THR	0	-0.040	-0.040	5.866	6.000	6.000	0.000	0.000	0.000	0.000
170	B	169	MET	0	-0.018	-0.014	8.393	3.588	3.588	0.000	0.000	0.000	0.000
171	B	170	SER	0	-0.014	-0.001	8.927	3.113	3.113	0.000	0.000	0.000	0.000
172	B	171	TYR	0	0.037	0.017	6.723	3.060	3.060	0.000	0.000	0.000	0.000
173	B	172	LEU	0	-0.003	-0.007	11.327	1.939	1.939	0.000	0.000	0.000	0.000
174	B	173	PHE	0	-0.001	-0.022	13.067	1.421	1.421	0.000	0.000	0.000	0.000
175	B	174	GLN	0	-0.046	-0.018	12.936	2.028	2.028	0.000	0.000	0.000	0.000
176	B	175	HIS	0	0.003	0.028	15.947	1.456	1.456	0.000	0.000	0.000	0.000
177	B	176	ALA	0	0.003	0.003	18.669	0.648	0.648	0.000	0.000	0.000	0.000
178	B	177	ASN	0	-0.055	-0.029	20.250	0.127	0.127	0.000	0.000	0.000	0.000
179	B	178	LEU	0	0.035	0.000	18.215	0.055	0.055	0.000	0.000	0.000	0.000
180	B	179	ASP	-1	-0.839	-0.896	22.273	-12.588	-12.588	0.000	0.000	0.000	0.000
181	B	180	SER	0	-0.035	-0.024	24.678	0.095	0.095	0.000	0.000	0.000	0.000
182	B	181	CYS	0	-0.086	-0.013	21.807	0.076	0.076	0.000	0.000	0.000	0.000
183	B	182	LYS	1	0.831	0.886	23.686	10.658	10.658	0.000	0.000	0.000	0.000
184	B	183	ARG	1	0.812	0.914	15.229	16.845	16.845	0.000	0.000	0.000	0.000
185	B	184	VAL	0	-0.011	-0.004	22.213	0.171	0.171	0.000	0.000	0.000	0.000
186	B	185	LEU	0	0.006	0.006	17.861	-0.221	-0.221	0.000	0.000	0.000	0.000
187	B	186	ASN	0	0.025	-0.008	22.266	0.442	0.442	0.000	0.000	0.000	0.000
188	B	187	VAL	0	-0.005	-0.001	20.562	-0.443	-0.443	0.000	0.000	0.000	0.000
189	B	187	VAL	0	0.037	0.022	23.284	0.428	0.428	0.000	0.000	0.000	0.000
190	B	189	CYS	0	-0.062	-0.035	24.977	-0.229	-0.229	0.000	0.000	0.000	0.000
191	B	190	LYS	1	0.963	0.970	26.865	8.804	8.804	0.000	0.000	0.000	0.000
192	B	191	THR	0	-0.009	-0.011	29.199	0.168	0.168	0.000	0.000	0.000	0.000
193	B	192	CYS	0	0.004	-0.017	26.526	0.198	0.198	0.000	0.000	0.000	0.000
194	B	193	GLY	0	0.064	0.059	29.543	0.161	0.161	0.000	0.000	0.000	0.000
195	B	194	GLN	0	0.002	0.003	27.877	-0.195	-0.195	0.000	0.000	0.000	0.000
196	B	194	GLN	0	-0.002	0.003	24.977	0.449	0.449	0.000	0.000	0.000	0.000
197	B	195	GLN	0	0.016	0.011	24.994	-0.375	-0.375	0.000	0.000	0.000	0.000
198	B	197	THR	0	-0.001	-0.001	20.706	0.075	0.075	0.000	0.000	0.000	0.000
199	B	197	THR	0	-0.016	-0.011	23.399	0.038	0.038	0.000	0.000	0.000	0.000
200	B	199	LEU	0	-0.009	0.015	17.545	0.063	0.063	0.000	0.000	0.000	0.000
201	B	200	LYS	1	0.973	0.969	21.685	11.838	11.838	0.000	0.000	0.000	0.000
202	B	201	GLY	0	0.088	0.070	21.049	-0.393	-0.393	0.000	0.000	0.000	0.000
203	B	202	VAL	0	0.048	0.023	14.379	-0.259	-0.259	0.000	0.000	0.000	0.000
204	B	203	GLU	-1	-0.860	-0.905	15.578	-17.112	-17.112	0.000	0.000	0.000	0.000
205	B	204	ALA	0	-0.059	-0.027	16.592	-0.074	-0.074	0.000	0.000	0.000	0.000
206	B	205	VAL	0	0.022	0.010	15.829	0.352	0.352	0.000	0.000	0.000	0.000
207	B	206	MET	0	-0.050	-0.001	10.068	-0.711	-0.711	0.000	0.000	0.000	0.000
208	B	207	TYR	0	0.024	0.010	11.468	1.738	1.738	0.000	0.000	0.000	0.000
209	B	208	MET	0	-0.021	0.021	2.942	-0.893	-0.198	0.206	-0.155	-0.746	0.001
210	B	209	GLY	0	-0.036	-0.029	8.132	1.413	1.413	0.000	0.000	0.000	0.000
211	B	210	THR	0	-0.057	-0.037	8.963	1.647	1.647	0.000	0.000	0.000	0.000
212	B	211	LEU	0	0.045	0.039	7.925	-0.383	-0.383	0.000	0.000	0.000	0.000
213	B	212	SER	0	-0.018	0.017	11.934	0.883	0.883	0.000	0.000	0.000	0.000
214	B	213	TYR	0	0.012	-0.041	15.727	-0.050	-0.050	0.000	0.000	0.000	0.000
215	B	214	GLU	-1	-0.848	-0.940	17.820	-12.057	-12.057	0.000	0.000	0.000	0.000
216	B	215	GLN	0	-0.017	-0.020	17.243	0.639	0.639	0.000	0.000	0.000	0.000
217	B	216	PHE	0	0.000	0.003	16.418	0.259	0.259	0.000	0.000	0.000	0.000
218	B	217	LYS	1	0.839	0.933	18.271	13.174	13.174	0.000	0.000	0.000	0.000
219	B	217	LYS	1	0.897	0.965	21.805	12.640	12.640	0.000	0.000	0.000	0.000
220	B	219	GLY	0	0.027	0.014	20.920	0.526	0.526	0.000	0.000	0.000	0.000
221	B	220	VAL	0	-0.050	-0.012	15.477	-0.164	-0.164	0.000	0.000	0.000	0.000
222	B	221	GLN	0	0.020	0.022	17.563	0.328	0.328	0.000	0.000	0.000	0.000
223	B	222	ILE	0	-0.002	0.001	14.467	-0.985	-0.985	0.000	0.000	0.000	0.000
224	B	223	PRO	0	0.036	0.006	15.388	0.732	0.732	0.000	0.000	0.000	0.000
225	B	224	CYS	0	-0.011	0.012	18.357	-0.066	-0.066	0.000	0.000	0.000	0.000
226	B	225	THR	0	0.052	0.011	21.467	0.131	0.131	0.000	0.000	0.000	0.000
227	B	226	CYS	0	-0.066	-0.010	22.780	0.156	0.156	0.000	0.000	0.000	0.000
228	B	227	GLY	0	0.069	0.039	23.570	0.345	0.345	0.000	0.000	0.000	0.000
229	B	228	LYS	1	0.922	0.942	23.574	9.393	9.393	0.000	0.000	0.000	0.000
230	B	229	GLN	0	0.011	-0.003	18.277	-0.773	-0.773	0.000	0.000	0.000	0.000
231	B	230	ALA	0	-0.043	-0.005	20.919	0.500	0.500	0.000	0.000	0.000	0.000
232	B	231	THR	0	-0.002	-0.016	20.609	-0.348	-0.348	0.000	0.000	0.000	0.000
233	B	232	LYS	1	0.906	0.958	14.756	16.961	16.961	0.000	0.000	0.000	0.000
234	B	233	TYR	0	0.046	0.029	19.933	-0.358	-0.358	0.000	0.000	0.000	0.000
235	B	234	LEU	0	-0.010	0.007	19.980	0.085	0.085	0.000	0.000	0.000	0.000
236	B	235	VAL	0	-0.014	-0.013	21.966	0.395	0.395	0.000	0.000	0.000	0.000
237	B	236	GLN	0	0.022	0.001	24.456	0.412	0.412	0.000	0.000	0.000	0.000
238	B	236	GLN	0	-0.005	0.003	19.939	-0.682	-0.682	0.000	0.000	0.000	0.000
239	B	238	GLU	-1	-0.764	-0.862	23.761	-10.413	-10.413	0.000	0.000	0.000	0.000
240	B	239	SER	0	0.007	-0.007	20.264	-0.162	-0.162	0.000	0.000	0.000	0.000
241	B	240	PRO	0	0.056	0.054	21.533	0.116	0.116	0.000	0.000	0.000	0.000
242	B	241	PHE	0	-0.012	0.004	15.642	-0.117	-0.117	0.000	0.000	0.000	0.000
243	B	242	VAL	0	-0.017	0.012	16.361	0.151	0.151	0.000	0.000	0.000	0.000
244	B	243	MET	0	-0.029	0.011	7.673	0.320	0.320	0.000	0.000	0.000	0.000
245	B	243	MET	0	-0.067	0.017	11.720	0.308	0.308	0.000	0.000	0.000	0.000
246	B	245	SER	0	0.035	-0.011	6.316	0.281	0.281	0.000	0.000	0.000	0.000
247	B	246	ALA	0	0.006	-0.003	6.276	2.526	2.526	0.000	0.000	0.000	0.000
248	B	247	PRO	0	0.039	0.030	2.690	-6.371	-3.804	0.832	-0.900	-2.499	0.009
249	B	247	PRO	0	-0.030	0.011	2.617	-1.826	1.654	3.885	-1.288	-6.077	0.015
250	B	249	ALA	0	0.005	0.010	5.159	1.567	1.721	-0.001	-0.011	-0.142	0.000
251	B	250	GLN	0	0.022	0.026	8.522	-1.240	-1.240	0.000	0.000	0.000	0.000
252	B	251	TYR	0	-0.007	-0.012	11.290	0.699	0.699	0.000	0.000	0.000	0.000
253	B	252	GLU	-1	-0.837	-0.913	13.004	-13.740	-13.740	0.000	0.000	0.000	0.000
254	B	253	LEU	0	-0.056	-0.021	12.425	-0.103	-0.103	0.000	0.000	0.000	0.000
255	B	254	LYS	1	0.856	0.894	16.357	13.205	13.205	0.000	0.000	0.000	0.000
256	B	255	HIS	0	-0.018	-0.023	20.097	-0.260	-0.260	0.000	0.000	0.000	0.000
257	B	256	GLY	0	-0.001	0.008	21.950	0.329	0.329	0.000	0.000	0.000	0.000
258	B	257	THR	0	-0.080	-0.044	19.672	-0.038	-0.038	0.000	0.000	0.000	0.000
259	B	258	PHE	0	-0.037	-0.019	14.994	-0.486	-0.486	0.000	0.000	0.000	0.000
260	B	259	THR	0	0.009	0.017	16.996	0.846	0.846	0.000	0.000	0.000	0.000
261	B	260	CYS	0	0.003	0.013	13.256	0.656	0.656	0.000	0.000	0.000	0.000
262	B	261	ALA	0	0.004	0.006	10.920	-0.253	-0.253	0.000	0.000	0.000	0.000
263	B	262	SER	0	-0.002	0.001	6.159	2.039	2.039	0.000	0.000	0.000	0.000
264	B	263	GLU	-1	-0.750	-0.842	7.255	-24.629	-24.629	0.000	0.000	0.000	0.000
265	B	264	TYR	0	-0.008	-0.018	2.395	-14.671	-9.242	5.671	-2.531	-8.569	-0.031
266	B	265	THR	0	-0.014	0.002	5.067	1.714	1.805	-0.001	-0.003	-0.088	0.000
267	B	266	GLY	0	0.028	-0.002	4.839	0.206	0.206	0.000	0.000	0.000	0.000
268	B	267	ASN	0	-0.032	-0.009	2.513	-3.396	-2.167	0.480	-0.644	-1.065	-0.005
269	B	268	TYR	0	0.026	0.025	2.561	-23.822	-12.653	9.899	-4.605	-16.463	0.008
270	B	269	GLN	0	0.059	0.017	2.135	-20.909	-19.560	5.509	-1.708	-5.149	-0.038
271	B	270	CYS	0	-0.016	-0.008	3.228	-4.264	-2.806	0.093	-0.543	-1.008	-0.004
272	B	271	GLY	0	0.057	0.034	5.471	0.452	0.452	0.000	0.000	0.000	0.000
273	B	272	HIS	0	-0.093	-0.028	6.064	-0.769	-0.769	0.000	0.000	0.000	0.000
274	B	273	TYR	0	0.010	-0.028	2.379	-9.513	-8.176	3.228	-1.085	-3.479	-0.015
275	B	274	LYS	1	0.843	0.931	6.988	25.027	25.027	0.000	0.000	0.000	0.000
276	B	275	HIS	0	0.033	0.018	9.114	-0.489	-0.489	0.000	0.000	0.000	0.000
277	B	276	ILE	0	0.008	0.005	11.507	1.521	1.521	0.000	0.000	0.000	0.000
278	B	277	THR	0	-0.007	-0.022	14.108	-0.185	-0.185	0.000	0.000	0.000	0.000
279	B	278	SER	0	0.015	0.000	17.099	0.553	0.553	0.000	0.000	0.000	0.000
280	B	279	LYS	1	0.896	0.956	20.148	14.019	14.019	0.000	0.000	0.000	0.000
281	B	280	GLU	-1	-0.712	-0.827	23.454	-11.383	-11.383	0.000	0.000	0.000	0.000
282	B	281	THR	0	-0.021	-0.014	23.481	0.191	0.191	0.000	0.000	0.000	0.000
283	B	282	LEU	0	-0.002	0.022	17.831	-0.338	-0.338	0.000	0.000	0.000	0.000
284	B	283	TYR	0	-0.030	-0.037	19.238	0.482	0.482	0.000	0.000	0.000	0.000
285	B	284	CYS	0	-0.004	0.004	14.344	-1.132	-1.132	0.000	0.000	0.000	0.000
286	B	285	ILE	0	-0.002	0.006	15.033	0.956	0.956	0.000	0.000	0.000	0.000
287	B	286	ASP	-1	-0.769	-0.862	13.442	-22.381	-22.381	0.000	0.000	0.000	0.000
288	B	287	GLY	0	0.069	0.031	14.111	0.723	0.723	0.000	0.000	0.000	0.000
289	B	288	ALA	0	-0.042	-0.015	15.541	0.587	0.587	0.000	0.000	0.000	0.000
290	B	289	LEU	0	0.007	0.026	17.909	0.934	0.934	0.000	0.000	0.000	0.000
291	B	289	LEU	0	-0.024	-0.003	17.916	-0.811	-0.811	0.000	0.000	0.000	0.000
292	B	291	THR	0	0.005	0.010	18.085	0.499	0.499	0.000	0.000	0.000	0.000
293	B	292	LYS	1	0.887	0.953	19.902	10.874	10.874	0.000	0.000	0.000	0.000
294	B	293	SER	0	-0.002	0.000	19.766	0.074	0.074	0.000	0.000	0.000	0.000
295	B	293	SER	0	0.018	0.012	22.088	-0.263	-0.263	0.000	0.000	0.000	0.000
296	B	295	GLU	-1	-0.782	-0.850	20.542	-12.559	-12.559	0.000	0.000	0.000	0.000
297	B	296	TYR	0	-0.030	-0.022	12.489	0.543	0.543	0.000	0.000	0.000	0.000
298	B	297	LYS	1	0.841	0.920	14.883	13.735	13.735	0.000	0.000	0.000	0.000
299	B	298	GLY	0	0.046	0.023	11.863	0.400	0.400	0.000	0.000	0.000	0.000
300	B	299	PRO	0	0.013	0.012	6.987	0.577	0.577	0.000	0.000	0.000	0.000
301	B	300	ILE	0	0.031	0.021	6.921	-2.878	-2.878	0.000	0.000	0.000	0.000
302	B	301	THR	0	-0.011	-0.015	2.811	-4.956	-3.804	0.353	-0.343	-1.163	-0.002
303	B	302	ASP	-1	-0.681	-0.798	5.205	-44.151	-44.066	-0.001	-0.002	-0.082	0.000
304	B	303	VAL	0	-0.011	0.004	7.673	1.114	1.114	0.000	0.000	0.000	0.000
305	B	304	PHE	0	0.018	-0.004	9.765	-0.051	-0.051	0.000	0.000	0.000	0.000
306	B	305	TYR	0	0.026	-0.016	13.950	1.112	1.112	0.000	0.000	0.000	0.000
307	B	306	LYS	1	0.890	0.947	17.520	12.494	12.494	0.000	0.000	0.000	0.000
308	B	307	GLU	-1	-0.791	-0.831	20.827	-12.624	-12.624	0.000	0.000	0.000	0.000
309	B	308	ASN	0	-0.026	-0.027	22.888	0.048	0.048	0.000	0.000	0.000	0.000
310	B	309	SER	0	-0.009	-0.020	26.176	0.024	0.024	0.000	0.000	0.000	0.000
311	B	310	TYR	0	-0.017	-0.013	24.568	0.227	0.227	0.000	0.000	0.000	0.000
312	B	311	THR	0	-0.002	-0.013	27.004	-0.047	-0.047	0.000	0.000	0.000	0.000
313	B	311	THR	0	-0.035	-0.012	26.630	0.202	0.202	0.000	0.000	0.000	0.000
314	B	312	THR	0	-0.016	-0.015	28.313	0.213	0.213	0.000	0.000	0.000	0.000
315	B	314	ILE	0	-0.059	-0.029	26.060	0.335	0.335	0.000	0.000	0.000	0.000
316	B	315	LYS	0	0.035	0.032	30.217	-0.722	-0.722	0.000	0.000	0.000	0.000
317	B	605	HOH	0	-0.024	-0.018	24.343	-0.056	-0.056	0.000	0.000	0.000	0.000
318	B	606	HOH	0	-0.011	-0.026	23.155	-0.126	-0.126	0.000	0.000	0.000	0.000
319	B	607	HOH	0	-0.042	-0.036	2.440	0.257	2.283	0.703	-1.362	-1.366	-0.012
320	B	609	HOH	0	-0.033	-0.032	3.087	-4.230	-3.739	0.047	-0.221	-0.317	-0.001
321	B	614	HOH	0	-0.032	-0.040	23.690	-0.013	-0.013	0.000	0.000	0.000	0.000
322	B	615	HOH	0	-0.004	-0.016	7.428	0.206	0.206	0.000	0.000	0.000	0.000
323	B	617	HOH	0	-0.010	-0.012	18.486	0.209	0.209	0.000	0.000	0.000	0.000
324	B	619	HOH	0	-0.036	-0.044	22.316	-0.082	-0.082	0.000	0.000	0.000	0.000
325	B	621	HOH	0	-0.016	-0.008	24.579	0.153	0.153	0.000	0.000	0.000	0.000
326	B	623	HOH	0	-0.050	-0.048	16.795	0.311	0.311	0.000	0.000	0.000	0.000
327	B	624	HOH	0	0.020	0.017	23.481	-0.254	-0.254	0.000	0.000	0.000	0.000
328	B	627	HOH	0	-0.057	-0.046	15.217	-0.197	-0.197	0.000	0.000	0.000	0.000
329	B	628	HOH	0	0.006	-0.009	22.028	-0.190	-0.190	0.000	0.000	0.000	0.000
330	B	629	HOH	0	-0.024	-0.023	25.241	-0.198	-0.198	0.000	0.000	0.000	0.000
331	B	630	HOH	0	-0.039	-0.029	19.423	0.091	0.091	0.000	0.000	0.000	0.000
332	B	631	HOH	0	-0.003	-0.031	31.502	-0.056	-0.056	0.000	0.000	0.000	0.000
333	B	632	HOH	0	-0.026	-0.036	2.853	0.004	1.510	0.192	-0.808	-0.889	-0.007
334	B	633	HOH	0	0.033	0.027	18.691	-0.036	-0.036	0.000	0.000	0.000	0.000
335	B	635	HOH	0	0.010	0.011	25.430	-0.073	-0.073	0.000	0.000	0.000	0.000
336	B	636	HOH	0	0.005	0.000	23.843	-0.011	-0.011	0.000	0.000	0.000	0.000
337	B	637	HOH	0	-0.011	-0.002	24.147	0.005	0.005	0.000	0.000	0.000	0.000
338	B	638	HOH	0	-0.038	-0.032	29.633	0.020	0.020	0.000	0.000	0.000	0.000
339	B	639	HOH	0	-0.042	-0.048	18.842	-0.245	-0.245	0.000	0.000	0.000	0.000
340	B	642	HOH	0	-0.005	-0.003	36.130	-0.094	-0.094	0.000	0.000	0.000	0.000
341	B	645	HOH	0	-0.026	-0.034	18.821	-0.279	-0.279	0.000	0.000	0.000	0.000
342	B	646	HOH	0	-0.031	-0.030	22.035	-0.021	-0.021	0.000	0.000	0.000	0.000
343	B	647	HOH	0	-0.013	-0.030	9.661	0.711	0.711	0.000	0.000	0.000	0.000
344	B	648	HOH	0	-0.006	0.001	18.709	0.164	0.164	0.000	0.000	0.000	0.000
345	B	652	HOH	0	-0.034	-0.031	12.635	-0.186	-0.186	0.000	0.000	0.000	0.000
346	B	654	HOH	0	-0.006	-0.014	22.856	-0.163	-0.163	0.000	0.000	0.000	0.000
347	B	657	HOH	0	-0.022	-0.035	21.510	-0.083	-0.083	0.000	0.000	0.000	0.000
348	B	658	HOH	0	-0.049	-0.041	14.157	0.058	0.058	0.000	0.000	0.000	0.000
349	B	659	HOH	0	-0.047	-0.044	22.602	-0.137	-0.137	0.000	0.000	0.000	0.000
350	B	662	HOH	0	-0.052	-0.043	32.951	0.050	0.050	0.000	0.000	0.000	0.000
351	B	667	HOH	0	-0.051	-0.032	20.766	0.265	0.265	0.000	0.000	0.000	0.000
352	B	668	HOH	0	-0.006	-0.016	8.703	-1.378	-1.378	0.000	0.000	0.000	0.000
353	B	669	HOH	0	-0.008	-0.014	7.611	1.104	1.104	0.000	0.000	0.000	0.000
354	B	672	HOH	0	0.011	-0.014	20.662	0.181	0.181	0.000	0.000	0.000	0.000
355	B	673	HOH	0	0.007	-0.023	14.029	0.537	0.537	0.000	0.000	0.000	0.000
356	B	674	HOH	0	0.001	-0.010	9.336	0.829	0.829	0.000	0.000	0.000	0.000
357	B	675	HOH	0	0.028	0.007	11.608	0.519	0.519	0.000	0.000	0.000	0.000
358	B	677	HOH	0	-0.026	-0.034	19.668	0.223	0.223	0.000	0.000	0.000	0.000
359	B	678	HOH	0	0.001	0.002	6.650	0.040	0.040	0.000	0.000	0.000	0.000
360	B	681	HOH	0	-0.012	-0.017	18.169	0.395	0.395	0.000	0.000	0.000	0.000
361	B	683	HOH	0	-0.023	-0.026	4.346	-0.355	-0.290	0.000	-0.008	-0.057	0.000
362	B	684	HOH	0	-0.036	-0.030	21.037	0.205	0.205	0.000	0.000	0.000	0.000
363	B	687	HOH	0	-0.003	-0.017	29.085	-0.123	-0.123	0.000	0.000	0.000	0.000
364	B	688	HOH	0	0.028	0.020	15.417	-0.110	-0.110	0.000	0.000	0.000	0.000
365	B	690	HOH	0	-0.037	-0.020	13.263	-0.048	-0.048	0.000	0.000	0.000	0.000
366	B	691	HOH	0	-0.007	-0.015	3.384	-4.367	-3.993	0.013	-0.163	-0.224	-0.001
367	B	692	HOH	0	-0.009	-0.008	22.084	0.026	0.026	0.000	0.000	0.000	0.000
368	B	693	HOH	0	0.056	0.036	24.653	-0.104	-0.104	0.000	0.000	0.000	0.000
369	B	694	HOH	0	-0.034	-0.030	18.341	0.347	0.347	0.000	0.000	0.000	0.000
370	B	695	HOH	0	-0.005	-0.009	8.398	0.612	0.612	0.000	0.000	0.000	0.000
371	B	696	HOH	0	0.005	-0.006	12.372	-0.402	-0.402	0.000	0.000	0.000	0.000
372	B	698	HOH	0	-0.015	-0.012	13.403	-0.391	-0.391	0.000	0.000	0.000	0.000
373	B	700	HOH	0	-0.051	-0.039	19.177	-0.021	-0.021	0.000	0.000	0.000	0.000
374	B	701	HOH	0	0.028	0.018	5.001	-0.732	-0.732	0.000	0.000	0.000	0.000
375	B	703	HOH	0	-0.031	-0.023	11.689	-0.058	-0.058	0.000	0.000	0.000	0.000
376	B	704	HOH	0	-0.029	-0.019	16.872	0.217	0.217	0.000	0.000	0.000	0.000
377	B	706	HOH	0	0.011	0.009	16.168	0.304	0.304	0.000	0.000	0.000	0.000
378	B	707	HOH	0	-0.048	-0.033	25.429	0.001	0.001	0.000	0.000	0.000	0.000
379	B	708	HOH	0	-0.035	-0.038	20.291	0.101	0.101	0.000	0.000	0.000	0.000
380	B	709	HOH	0	0.031	0.017	15.968	0.088	0.088	0.000	0.000	0.000	0.000
381	B	712	HOH	0	-0.030	-0.033	2.299	1.375	3.486	1.321	-1.603	-1.829	-0.014
382	B	713	HOH	0	-0.003	-0.012	2.669	1.798	2.940	0.451	-0.605	-0.988	0.000
383	B	714	HOH	0	-0.022	-0.036	12.432	-0.744	-0.744	0.000	0.000	0.000	0.000
384	B	715	HOH	0	0.009	-0.008	9.034	0.205	0.205	0.000	0.000	0.000	0.000
385	B	716	HOH	0	-0.027	-0.031	29.297	0.095	0.095	0.000	0.000	0.000	0.000
386	B	717	HOH	0	0.007	-0.010	13.354	-0.185	-0.185	0.000	0.000	0.000	0.000
387	B	718	HOH	0	0.036	0.026	10.201	-0.281	-0.281	0.000	0.000	0.000	0.000
388	B	719	HOH	0	0.013	0.010	24.236	-0.073	-0.073	0.000	0.000	0.000	0.000
389	B	724	HOH	0	0.022	0.007	16.031	0.214	0.214	0.000	0.000	0.000	0.000
390	B	725	HOH	0	-0.008	-0.013	24.194	0.179	0.179	0.000	0.000	0.000	0.000
391	B	726	HOH	0	0.005	-0.008	11.845	-0.001	-0.001	0.000	0.000	0.000	0.000
392	B	728	HOH	0	0.005	0.000	24.887	-0.127	-0.127	0.000	0.000	0.000	0.000
393	B	729	HOH	0	0.045	0.029	24.012	-0.175	-0.175	0.000	0.000	0.000	0.000
394	B	730	HOH	0	0.025	0.016	4.694	-1.279	-1.205	0.000	-0.003	-0.072	0.000
395	B	732	HOH	0	0.014	-0.006	14.266	0.183	0.183	0.000	0.000	0.000	0.000
396	B	733	HOH	0	0.018	0.013	17.489	-0.051	-0.051	0.000	0.000	0.000	0.000
397	B	735	HOH	0	0.024	0.003	19.662	-0.101	-0.101	0.000	0.000	0.000	0.000
398	B	738	HOH	0	-0.002	-0.011	25.353	0.013	0.013	0.000	0.000	0.000	0.000
399	B	741	HOH	0	0.005	-0.009	30.100	-0.069	-0.069	0.000	0.000	0.000	0.000
400	B	744	HOH	0	0.011	0.007	10.509	-0.902	-0.902	0.000	0.000	0.000	0.000
401	B	745	HOH	0	-0.019	-0.026	10.584	0.762	0.762	0.000	0.000	0.000	0.000
402	B	756	HOH	0	-0.008	-0.007	10.011	0.422	0.422	0.000	0.000	0.000	0.000
403	B	757	HOH	0	-0.041	-0.027	30.347	0.057	0.057	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #404(B:501:JWX)