FMO DATABASE

FMODB ID: 4NVKN

Calculation Name: 5RFY-A-Xray109

Preferred Name:

Target Type:

Ligand Name: 1-acetyl-n-methyl-n-(propan-2-yl)piperidine-4-carboxamide

ligand 3-letter code: T8S

PDB ID: 5RFY

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , 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	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	394
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4707730.690226
FMO2-HF: Nuclear repulsion	4579102.843434
FMO2-HF: Total energy	-128627.846793
FMO2-MP2: Total energy	-128989.106834

3D Structure

Snapshot

Ligand structure

T8S

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.
-53.658	-41.276	32.525	-11.608	-33.294	0.046

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T8S )

Summations of interaction energy for fragment #305(A:404:T8S )

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.
-53.658	-41.276	32.525	-11.608	-33.294	-0.046

Interaction energy analysis for fragmet #305(A:404:T8S )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.119 / q_NPA : -0.128

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	SER	1	0.861	0.909	36.720	-0.212	-0.212	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.031	0.037	33.455	0.014	0.014	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.055	0.022	28.274	-0.005	-0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.941	0.961	25.449	-0.417	-0.417	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.860	0.931	20.885	-0.293	-0.293	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.041	-0.006	22.701	0.056	0.056	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.047	0.033	18.687	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.006	-0.015	20.533	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.003	20.474	0.078	0.078	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.014	-0.063	17.352	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.049	0.037	19.000	0.022	0.022	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.902	0.941	20.562	-0.338	-0.338	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.042	0.031	15.040	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.761	-0.819	15.949	1.146	1.146	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.048	-0.011	16.521	0.102	0.102	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.020	16.656	-0.139	-0.139	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.051	0.019	10.484	-0.156	-0.156	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.001	0.011	12.205	-0.096	-0.096	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.019	0.003	8.684	0.188	0.188	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.011	-0.003	8.069	-0.666	-0.666	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.028	0.009	7.098	0.641	0.641	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.048	-0.012	7.473	-0.147	-0.147	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	-0.004	6.522	-0.733	-0.733	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.001	-0.013	4.569	0.046	0.161	-0.001	-0.010	-0.103	0.000
25	A	25	THR	0	-0.004	0.029	2.384	-1.995	-0.078	2.428	-1.013	-3.331	-0.009
26	A	26	THR	0	-0.004	-0.011	4.026	-0.554	-0.308	0.002	-0.027	-0.221	0.000
27	A	27	LEU	0	-0.047	-0.016	2.470	0.594	3.186	0.951	-0.946	-2.596	0.001
28	A	28	ASN	0	-0.046	-0.020	4.341	-4.036	-3.808	0.000	-0.038	-0.191	0.000
29	A	29	GLY	0	0.033	0.006	7.262	-0.706	-0.706	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	-0.015	10.466	0.223	0.223	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.005	13.594	-0.162	-0.162	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.003	0.002	16.768	0.060	0.060	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.792	-0.896	19.864	0.027	0.027	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.859	-0.902	21.826	0.037	0.037	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.006	17.502	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.003	-0.002	12.800	0.121	0.121	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.016	-0.004	13.625	-0.243	-0.243	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.013	0.005	8.255	0.488	0.488	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.059	0.035	5.769	-0.164	-0.164	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.820	0.897	7.410	2.512	2.512	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.015	-0.022	2.382	-1.455	0.368	1.803	-0.831	-2.795	-0.001
42	A	42	VAL	0	-0.030	-0.013	4.208	-2.683	-2.243	0.000	-0.043	-0.397	0.000
43	A	43	ILE	0	-0.035	-0.031	5.305	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.085	-0.018	3.453	0.602	1.118	0.024	-0.121	-0.419	0.000
45	A	45	THR	0	0.020	0.012	2.392	-5.743	-3.988	2.020	-1.530	-2.244	-0.022
46	A	46	SER	0	0.005	-0.047	2.179	-3.493	-1.336	2.864	-1.368	-3.653	-0.006
47	A	47	GLU	-1	-0.858	-0.911	3.090	-2.395	-3.211	0.150	1.217	-0.551	0.000
48	A	48	ASP	-1	-0.781	-0.882	5.116	-3.433	-3.433	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.002	0.002	2.460	-0.476	0.526	0.882	-0.293	-1.591	0.000
50	A	50	LEU	0	-0.011	0.026	5.145	0.484	0.527	-0.001	-0.001	-0.040	0.000
51	A	51	ASN	0	-0.064	-0.030	8.551	0.337	0.337	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.036	0.062	7.550	0.329	0.329	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.023	0.018	9.625	0.145	0.145	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.039	-0.024	7.417	-0.173	-0.173	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.857	-0.930	12.117	-1.169	-1.169	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.886	-0.950	14.512	-1.264	-1.264	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.082	-0.055	7.938	0.091	0.091	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.026	-0.006	11.672	0.025	0.025	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.053	0.041	13.146	0.165	0.165	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.887	0.964	12.747	1.289	1.289	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.894	0.956	9.001	2.084	2.084	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.009	-0.011	14.003	0.121	0.121	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.058	0.026	15.698	-0.105	-0.105	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.032	0.037	16.859	0.059	0.059	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.056	-0.024	12.582	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.022	0.016	10.493	-0.125	-0.125	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.010	0.017	12.200	0.114	0.114	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.035	0.034	11.823	0.214	0.214	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.023	0.035	13.243	-0.195	-0.195	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.050	0.039	14.092	0.274	0.274	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.032	0.011	16.004	-0.140	-0.140	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.019	-0.021	16.577	0.183	0.183	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.048	-0.007	19.154	-0.092	-0.092	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.021	-0.014	14.874	0.149	0.149	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.010	-0.008	16.881	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.909	0.960	18.436	-0.110	-0.110	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.007	0.011	15.681	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.060	-0.046	19.085	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.026	-0.008	20.045	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.052	-0.047	15.679	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.008	0.017	17.113	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.031	0.043	14.095	-0.191	-0.191	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.025	0.020	15.687	0.155	0.155	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.050	-0.038	15.378	-0.115	-0.115	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.006	0.001	10.727	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.013	10.464	-0.430	-0.430	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.008	-0.005	9.989	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.908	0.967	12.986	0.704	0.704	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.009	-0.011	11.898	-0.071	-0.071	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.918	0.988	16.201	0.253	0.253	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.025	0.019	17.936	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.769	-0.875	20.605	0.117	0.117	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.007	22.893	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.026	-0.007	22.547	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.002	-0.032	19.331	0.031	0.031	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.014	0.005	22.361	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.909	0.963	21.163	-0.741	-0.741	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.029	0.020	22.047	0.045	0.045	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.047	-0.001	21.642	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.941	0.964	24.548	-0.175	-0.175	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.041	-0.038	21.548	0.034	0.034	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.938	0.964	22.683	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.024	0.022	18.535	0.055	0.055	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.005	20.057	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.808	0.867	17.225	0.777	0.777	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.062	-0.028	17.177	0.042	0.042	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.054	0.015	20.552	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.032	0.010	20.687	0.034	0.034	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.008	-0.011	21.424	0.027	0.027	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.037	-0.018	21.649	0.054	0.054	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.015	-0.038	19.723	-0.034	-0.034	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.008	-0.005	13.046	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.021	0.007	16.782	0.015	0.015	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.017	10.060	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.011	0.010	12.503	0.015	0.015	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.040	8.808	0.174	0.174	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	0.000	8.175	-0.660	-0.660	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.048	0.030	5.657	1.864	1.864	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.035	-0.024	6.774	-1.442	-1.442	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.063	0.027	8.359	-0.801	-0.801	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.023	-0.011	10.403	-0.746	-0.746	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.006	-0.027	11.269	0.471	0.471	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.049	-0.019	11.049	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.004	-0.004	13.014	-0.253	-0.253	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.006	-0.005	13.438	0.122	0.122	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.012	0.016	9.351	-0.182	-0.182	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.026	0.041	15.609	0.064	0.064	0.000	0.000	0.000	0.000
128	A	128	CYS	0	0.000	0.015	13.831	0.061	0.061	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.019	0.009	16.562	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.006	0.037	14.379	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.767	0.883	16.681	0.187	0.187	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.034	0.022	19.077	-0.078	-0.078	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.015	0.058	17.909	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.000	-0.027	16.833	-0.129	-0.129	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.041	-0.036	13.601	-0.130	-0.130	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	-0.014	10.177	0.139	0.139	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.907	0.947	12.344	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.029	0.021	10.056	0.097	0.097	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.050	-0.033	9.794	0.063	0.063	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.007	-0.022	4.214	0.032	0.089	-0.001	-0.012	-0.044	0.000
141	A	141	LEU	0	0.056	0.045	5.713	-0.641	-0.641	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.047	0.002	2.572	-4.455	-0.474	1.023	-1.735	-3.270	-0.008
143	A	143	GLY	0	0.021	0.005	1.815	-7.199	-13.679	14.259	-3.904	-3.874	0.036
144	A	144	SER	0	-0.018	-0.009	3.051	-4.570	-5.356	0.958	1.846	-2.019	0.000
146	A	146	GLY	0	0.026	-0.002	3.344	3.217	3.202	0.059	0.744	-0.787	0.000
147	A	147	SER	0	-0.043	-0.030	6.168	-0.423	-0.423	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.008	-0.012	8.047	-0.792	-0.792	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	-0.027	11.196	0.182	0.182	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.039	13.726	-0.114	-0.114	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.029	0.005	17.388	0.062	0.062	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.014	21.030	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.942	-0.960	23.680	0.088	0.088	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.051	0.033	27.226	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.909	-0.975	27.748	0.202	0.202	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.026	0.001	25.430	0.016	0.016	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.012	0.011	19.333	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.008	0.014	21.511	-0.052	-0.052	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.065	0.033	15.678	0.038	0.038	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.010	0.028	16.041	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.047	0.020	8.030	-0.185	-0.185	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.053	8.447	0.235	0.235	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.042	0.032	3.280	-1.137	-0.769	0.023	-0.081	-0.310	0.000
164	A	164	HIS	0	-0.043	-0.014	5.170	-0.986	-0.939	-0.001	-0.026	-0.020	0.000
165	A	165	MET	0	0.011	0.015	3.999	-5.319	-5.030	0.004	-0.142	-0.151	-0.001
166	A	166	GLU	-1	-0.849	-0.903	5.374	1.563	1.563	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.034	-0.013	6.751	-0.387	-0.387	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.030	0.002	10.309	0.341	0.341	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.049	-0.024	12.091	0.173	0.173	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.014	0.012	10.607	0.161	0.161	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.040	-0.002	11.467	0.216	0.216	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.055	-0.037	7.047	-0.355	-0.355	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.054	0.014	8.287	0.291	0.291	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	0.003	8.055	-0.771	-0.771	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.039	-0.011	9.979	0.070	0.070	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.719	-0.840	12.680	-0.569	-0.569	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.000	-0.023	13.822	-0.154	-0.154	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.935	-0.953	15.836	-0.450	-0.450	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	0.008	13.782	-0.064	-0.064	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.002	-0.002	14.138	-0.175	-0.175	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.054	0.017	8.722	0.082	0.082	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.059	-0.032	14.019	0.242	0.242	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.060	0.018	15.127	-0.152	-0.152	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.040	-0.019	16.841	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.024	0.004	11.934	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.013	0.008	12.110	0.115	0.115	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.691	-0.814	7.478	-3.596	-3.596	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.836	0.869	8.496	2.019	2.019	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.002	-0.002	4.597	-0.939	-0.772	-0.001	-0.005	-0.160	0.000
190	A	190	THR	0	-0.020	-0.017	7.756	0.562	0.562	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.002	-0.003	11.552	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.004	0.002	10.462	0.337	0.337	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	0.007	14.342	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.019	0.015	15.655	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.008	0.007	17.219	0.056	0.056	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.007	-0.017	20.392	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.841	-0.914	19.397	-0.264	-0.264	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.051	-0.068	21.805	0.036	0.036	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.004	0.000	23.752	0.012	0.012	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.021	-0.005	21.885	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.000	-0.046	26.445	0.032	0.032	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.009	28.771	0.022	0.022	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.007	-0.009	24.223	0.012	0.012	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.021	28.192	0.028	0.028	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.005	29.910	0.018	0.018	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.015	0.018	29.971	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.003	0.006	28.875	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.004	0.003	30.988	0.014	0.014	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.033	34.449	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.009	32.069	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.002	0.025	34.006	0.014	0.014	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.039	0.022	35.390	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.038	-0.009	36.241	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.086	-0.071	34.694	0.018	0.018	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.050	-0.024	37.647	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.814	-0.890	35.779	0.162	0.162	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.883	0.912	38.584	-0.114	-0.114	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.030	-0.011	36.609	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.021	0.022	37.162	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.002	0.018	40.671	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.013	0.000	42.891	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.926	0.943	45.530	-0.033	-0.033	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.031	0.001	45.015	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.073	0.020	45.227	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.033	-0.026	41.364	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.048	0.041	44.167	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.081	0.038	38.352	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.029	-0.017	40.157	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.763	-0.853	41.571	-0.057	-0.057	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.035	0.011	34.671	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.013	-0.005	36.329	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.037	-0.003	36.861	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.008	-0.007	36.895	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.028	0.010	33.402	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.027	0.008	33.067	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.883	0.967	33.033	0.060	0.060	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.051	-0.043	32.292	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.043	-0.010	27.611	0.008	0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.021	0.023	28.026	0.007	0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.861	-0.879	26.746	-0.261	-0.261	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.021	0.013	29.664	0.026	0.026	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.001	-0.006	32.573	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.038	-0.010	33.822	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.015	-0.007	36.186	0.009	0.009	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.838	-0.905	34.432	-0.108	-0.108	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.009	0.009	30.005	0.022	0.022	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.027	-0.012	34.278	0.016	0.016	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.775	-0.893	37.627	-0.045	-0.045	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.050	-0.023	31.373	0.013	0.013	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.008	0.007	32.921	0.018	0.018	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.032	0.030	36.119	0.011	0.011	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.036	-0.024	36.967	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.049	0.033	33.408	0.010	0.010	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.047	-0.002	38.078	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.005	-0.010	40.974	0.004	0.004	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.025	-0.001	38.715	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.056	-0.066	39.467	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.005	0.018	42.590	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.038	-0.003	41.367	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.049	0.035	42.210	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.044	0.009	37.859	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.012	-0.008	39.868	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.765	-0.857	42.151	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.007	0.025	37.312	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.073	-0.035	37.829	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.012	0.019	38.906	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.002	-0.017	39.370	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.003	-0.001	32.970	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.835	0.888	36.713	0.032	0.032	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.856	-0.912	38.774	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.027	-0.007	35.347	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.040	-0.007	32.392	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.064	-0.034	35.819	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.085	-0.044	39.041	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.000	0.008	35.608	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.021	-0.007	33.003	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.042	-0.031	36.588	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.025	0.012	36.216	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.911	0.990	37.206	-0.074	-0.074	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.004	-0.017	32.939	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.035	-0.005	32.911	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.003	-0.006	30.917	0.010	0.010	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.038	-0.012	30.161	0.018	0.018	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.024	-0.006	27.262	0.019	0.019	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.020	-0.008	29.017	-0.018	-0.018	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.041	-0.008	24.731	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.006	-0.012	29.143	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.769	-0.838	24.167	0.192	0.192	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.738	-0.837	23.327	-0.038	-0.038	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.772	-0.871	18.584	0.082	0.082	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.034	-0.003	22.669	0.057	0.057	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.026	0.035	24.321	-0.021	-0.021	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	0.002	26.944	0.025	0.025	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.008	0.003	28.003	0.016	0.016	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.714	-0.816	24.150	0.165	0.165	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.004	0.005	27.490	0.028	0.028	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.034	0.015	30.637	0.012	0.012	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.933	0.964	25.532	-0.165	-0.165	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.011	0.003	27.174	0.020	0.020	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.088	-0.046	30.673	0.009	0.009	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.047	-0.015	34.010	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.036	-0.012	32.939	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.078	-0.040	30.916	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.917	-0.953	29.579	0.259	0.259	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.004	-0.010	25.260	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	505	HOH	0	0.002	-0.031	22.938	0.007	0.007	0.000	0.000	0.000	0.000
308	A	507	HOH	0	-0.024	-0.020	23.345	0.000	0.000	0.000	0.000	0.000	0.000
309	A	509	HOH	0	0.018	0.004	28.542	0.002	0.002	0.000	0.000	0.000	0.000
310	A	518	HOH	0	-0.054	-0.037	18.041	0.056	0.056	0.000	0.000	0.000	0.000
311	A	519	HOH	0	-0.044	-0.032	45.957	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	523	HOH	0	-0.054	-0.039	13.863	0.117	0.117	0.000	0.000	0.000	0.000
313	A	524	HOH	0	-0.034	-0.022	21.718	0.020	0.020	0.000	0.000	0.000	0.000
314	A	529	HOH	0	0.001	-0.016	11.012	-0.100	-0.100	0.000	0.000	0.000	0.000
315	A	530	HOH	0	-0.029	-0.022	25.384	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	535	HOH	0	-0.010	-0.008	46.735	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	540	HOH	0	-0.021	-0.019	14.185	-0.081	-0.081	0.000	0.000	0.000	0.000
318	A	541	HOH	0	-0.042	-0.028	20.730	0.018	0.018	0.000	0.000	0.000	0.000
319	A	542	HOH	0	-0.033	-0.023	22.148	-0.017	-0.017	0.000	0.000	0.000	0.000
320	A	543	HOH	0	-0.044	-0.041	18.420	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	544	HOH	0	0.027	0.032	36.695	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	550	HOH	0	-0.025	-0.051	26.764	0.006	0.006	0.000	0.000	0.000	0.000
323	A	552	HOH	0	-0.013	-0.022	16.321	0.032	0.032	0.000	0.000	0.000	0.000
324	A	554	HOH	0	-0.038	-0.031	40.452	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	558	HOH	0	-0.027	-0.027	18.327	0.035	0.035	0.000	0.000	0.000	0.000
326	A	561	HOH	0	-0.018	-0.019	26.901	0.016	0.016	0.000	0.000	0.000	0.000
327	A	562	HOH	0	-0.027	-0.018	31.113	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	563	HOH	0	-0.028	-0.041	22.821	0.021	0.021	0.000	0.000	0.000	0.000
329	A	567	HOH	0	-0.017	-0.008	29.340	0.003	0.003	0.000	0.000	0.000	0.000
330	A	568	HOH	0	-0.002	-0.006	25.326	0.004	0.004	0.000	0.000	0.000	0.000
331	A	569	HOH	0	-0.021	-0.013	26.640	0.007	0.007	0.000	0.000	0.000	0.000
332	A	576	HOH	0	-0.018	-0.018	44.457	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	577	HOH	0	0.028	0.006	13.006	-0.070	-0.070	0.000	0.000	0.000	0.000
334	A	580	HOH	0	-0.011	-0.009	19.916	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	581	HOH	0	-0.047	-0.035	46.325	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	585	HOH	0	-0.008	-0.010	18.048	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	586	HOH	0	-0.058	-0.051	21.103	0.020	0.020	0.000	0.000	0.000	0.000
338	A	588	HOH	0	-0.019	-0.028	34.640	0.003	0.003	0.000	0.000	0.000	0.000
339	A	594	HOH	0	-0.009	-0.010	18.064	0.041	0.041	0.000	0.000	0.000	0.000
340	A	595	HOH	0	-0.008	-0.002	22.923	-0.020	-0.020	0.000	0.000	0.000	0.000
341	A	597	HOH	0	-0.016	-0.021	12.962	-0.088	-0.088	0.000	0.000	0.000	0.000
342	A	598	HOH	0	-0.023	-0.025	18.875	0.031	0.031	0.000	0.000	0.000	0.000
343	A	599	HOH	0	-0.042	-0.041	42.726	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	601	HOH	0	0.025	0.005	20.195	0.017	0.017	0.000	0.000	0.000	0.000
345	A	604	HOH	0	-0.036	-0.036	16.150	0.000	0.000	0.000	0.000	0.000	0.000
346	A	605	HOH	0	-0.042	-0.039	10.983	0.157	0.157	0.000	0.000	0.000	0.000
347	A	607	HOH	0	-0.069	-0.060	24.363	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	610	HOH	0	0.024	0.009	40.623	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	611	HOH	0	-0.034	-0.026	18.260	0.033	0.033	0.000	0.000	0.000	0.000
350	A	616	HOH	0	-0.022	-0.021	46.445	0.000	0.000	0.000	0.000	0.000	0.000
351	A	624	HOH	0	-0.020	-0.024	17.829	-0.031	-0.031	0.000	0.000	0.000	0.000
352	A	626	HOH	0	-0.050	-0.043	26.503	-0.011	-0.011	0.000	0.000	0.000	0.000
353	A	630	HOH	0	-0.022	-0.010	25.636	0.006	0.006	0.000	0.000	0.000	0.000
354	A	635	HOH	0	-0.019	-0.016	15.787	-0.035	-0.035	0.000	0.000	0.000	0.000
355	A	636	HOH	0	0.030	0.017	43.164	0.003	0.003	0.000	0.000	0.000	0.000
356	A	637	HOH	0	0.018	0.003	16.761	0.037	0.037	0.000	0.000	0.000	0.000
357	A	638	HOH	0	0.017	0.012	44.298	0.001	0.001	0.000	0.000	0.000	0.000
358	A	643	HOH	0	-0.002	-0.016	19.237	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	645	HOH	0	-0.015	-0.018	22.068	0.006	0.006	0.000	0.000	0.000	0.000
360	A	648	HOH	0	-0.036	-0.030	19.448	-0.011	-0.011	0.000	0.000	0.000	0.000
361	A	649	HOH	0	-0.012	-0.038	11.952	0.100	0.100	0.000	0.000	0.000	0.000
362	A	658	HOH	0	-0.033	-0.030	38.607	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	664	HOH	0	-0.022	-0.020	7.413	-0.110	-0.110	0.000	0.000	0.000	0.000
364	A	679	HOH	0	-0.035	-0.027	40.494	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	681	HOH	0	-0.007	-0.018	23.311	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	683	HOH	0	0.009	0.002	14.577	0.032	0.032	0.000	0.000	0.000	0.000
367	A	687	HOH	0	-0.013	-0.014	12.498	0.010	0.010	0.000	0.000	0.000	0.000
368	A	693	HOH	0	-0.018	-0.024	2.520	-3.981	-2.909	1.376	-1.033	-1.415	-0.014
369	A	696	HOH	0	0.008	-0.013	2.342	-4.315	-2.651	3.704	-2.256	-3.112	-0.022
370	A	702	HOH	0	0.023	0.002	14.761	0.083	0.083	0.000	0.000	0.000	0.000
371	A	708	HOH	0	0.008	-0.003	20.438	0.033	0.033	0.000	0.000	0.000	0.000
372	A	711	HOH	0	0.022	0.010	42.513	0.001	0.001	0.000	0.000	0.000	0.000
373	A	715	HOH	0	0.011	0.000	43.156	0.001	0.001	0.000	0.000	0.000	0.000
374	A	716	HOH	0	-0.039	-0.022	20.533	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	721	HOH	0	-0.017	-0.009	21.037	0.003	0.003	0.000	0.000	0.000	0.000
376	A	737	HOH	0	0.029	0.010	20.028	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	739	HOH	0	-0.023	-0.019	42.271	0.000	0.000	0.000	0.000	0.000	0.000
378	A	740	HOH	0	0.033	0.017	30.085	0.008	0.008	0.000	0.000	0.000	0.000
379	A	758	HOH	0	-0.018	-0.014	18.379	-0.040	-0.040	0.000	0.000	0.000	0.000
380	A	759	HOH	0	-0.028	-0.020	28.441	0.004	0.004	0.000	0.000	0.000	0.000
381	A	762	HOH	0	-0.028	-0.021	26.860	0.008	0.008	0.000	0.000	0.000	0.000
382	A	769	HOH	0	-0.033	-0.026	17.690	-0.012	-0.012	0.000	0.000	0.000	0.000
383	A	778	HOH	0	0.005	0.005	19.462	-0.016	-0.016	0.000	0.000	0.000	0.000
384	A	780	HOH	0	0.037	0.024	21.717	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	785	HOH	0	-0.050	-0.031	9.866	0.118	0.118	0.000	0.000	0.000	0.000
386	A	788	HOH	0	0.025	0.016	22.448	-0.018	-0.018	0.000	0.000	0.000	0.000
387	A	794	HOH	0	-0.017	-0.012	25.991	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	802	HOH	0	0.033	0.021	42.481	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	803	HOH	0	-0.043	-0.028	18.572	-0.015	-0.015	0.000	0.000	0.000	0.000
390	A	804	HOH	0	-0.064	-0.041	41.915	0.000	0.000	0.000	0.000	0.000	0.000
391	A	808	HOH	0	0.024	0.016	21.610	0.015	0.015	0.000	0.000	0.000	0.000
392	A	812	HOH	0	0.027	0.022	17.167	-0.069	-0.069	0.000	0.000	0.000	0.000
393	A	814	HOH	0	-0.041	-0.022	16.952	0.028	0.028	0.000	0.000	0.000	0.000
394	A	827	HOH	0	-0.021	-0.018	30.351	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T8S )