FMO DATABASE

FMODB ID: N3GYQ

Calculation Name: 5RFP-A-Xray143

Preferred Name:

Target Type:

Ligand Name: n-[(1s)-1-(3-chlorophenyl)ethyl]acetamide

ligand 3-letter code: T7V

PDB ID: 5RFP

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-22

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	429
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4834939.84267
FMO2-HF: Nuclear repulsion	4703400.893346
FMO2-HF: Total energy	-131538.949325
FMO2-MP2: Total energy	-131906.578706

3D Structure

Snapshot

Ligand structure

T7V

Ligand Interaction

Ligand binding energy (frag 1-144,146-304 : frag 305)

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.
-33.0293	-21.3892	26.5138	-7.3910	-30.7629	0.0464

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T7V )

Summations of interaction energy for fragment #305(A:404:T7V )

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.
-39.696	-25.261	27.102	-8.933	-32.597	-0.055

Interaction energy analysis for fragmet #305(A:404:T7V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.065

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	0.839	0.891	36.374	-0.082	-0.082	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.042	0.039	33.591	-0.008	-0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.042	0.020	28.150	-0.007	-0.007	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.930	0.948	26.227	-0.149	-0.149	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.915	0.969	20.840	-0.393	-0.393	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.024	0.011	22.492	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.041	0.026	18.937	0.022	0.022	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.007	-0.010	20.246	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.025	0.005	20.785	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.032	0.003	17.877	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.034	19.315	-0.052	-0.052	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.883	0.928	21.191	0.080	0.080	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.029	0.028	15.241	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.815	-0.896	17.132	-0.360	-0.360	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.043	-0.012	18.078	-0.077	-0.077	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.046	-0.014	17.026	0.028	0.028	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.053	0.019	11.071	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	-0.003	13.913	0.094	0.094	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.018	0.004	12.343	-0.315	-0.315	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.001	-0.014	10.529	0.332	0.332	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.046	0.033	10.198	-0.658	-0.658	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.057	-0.018	10.915	0.451	0.451	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.018	-0.006	10.909	-0.198	-0.198	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.002	-0.014	10.498	0.148	0.148	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.031	0.008	5.578	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.022	-0.026	8.284	0.435	0.435	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.050	-0.018	4.212	-1.067	-0.997	-0.001	-0.021	-0.048	0.000
28	A	28	ASN	0	-0.053	-0.033	6.738	1.742	1.742	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.006	8.712	-0.415	-0.415	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	-0.005	11.558	0.137	0.137	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.015	-0.009	14.033	0.042	0.042	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.013	0.008	17.624	0.056	0.056	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.739	-0.832	20.114	-0.258	-0.258	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.825	-0.852	22.778	-0.349	-0.349	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.004	0.003	17.938	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.004	14.176	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.032	-0.019	13.376	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.016	0.001	9.398	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.050	0.027	5.066	0.782	0.782	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.833	0.901	6.760	-1.480	-1.480	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.018	-0.014	2.460	-16.434	-12.306	5.446	-2.672	-6.902	-0.029
42	A	42	VAL	0	0.009	-0.001	5.654	-1.055	-1.055	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.053	-0.035	7.509	0.329	0.329	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.086	-0.022	6.317	0.739	0.739	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.027	0.005	7.289	-0.635	-0.635	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.010	-0.043	4.978	0.086	0.086	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.872	-0.923	6.155	-0.956	-0.956	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.759	-0.855	8.763	-0.694	-0.694	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.037	-0.014	3.860	-1.763	0.264	0.362	-0.568	-1.821	0.004
50	A	50	LEU	0	0.043	0.043	5.329	0.334	0.334	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.100	-0.060	7.499	0.241	0.241	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.028	0.063	6.273	-0.101	-0.101	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.007	0.005	9.466	0.227	0.227	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.026	-0.033	4.614	-0.769	-0.604	0.000	-0.022	-0.142	0.000
55	A	55	GLU	-1	-0.786	-0.874	11.260	-0.142	-0.142	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.797	-0.901	14.883	-0.233	-0.233	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.024	-0.023	10.657	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.000	0.003	13.373	-0.142	-0.142	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.026	0.009	14.917	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.792	0.890	16.989	0.321	0.321	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.867	0.968	12.299	1.177	1.177	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.016	0.000	17.733	0.096	0.096	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.032	0.027	19.054	-0.117	-0.117	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.050	0.053	19.568	-0.070	-0.070	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.045	-0.012	16.580	0.032	0.032	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.047	0.032	12.659	-0.142	-0.142	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.005	0.022	15.344	0.163	0.163	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.038	0.012	15.108	-0.191	-0.191	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.008	0.021	16.287	0.090	0.090	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.057	0.029	17.015	-0.115	-0.115	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.021	0.009	18.613	0.089	0.089	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.035	-0.027	20.156	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.000	0.008	22.392	0.053	0.053	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.038	-0.012	18.263	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.006	-0.005	19.253	0.067	0.067	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.848	0.934	21.069	0.353	0.353	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.013	0.003	18.252	0.029	0.029	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.027	-0.021	21.598	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.006	0.010	22.075	0.059	0.059	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.852	0.915	16.933	0.460	0.460	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.001	0.014	17.076	0.080	0.080	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.029	0.044	11.574	-0.083	-0.083	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.043	0.056	13.128	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.035	-0.011	11.527	0.030	0.030	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.070	-0.026	6.240	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.011	7.402	-0.177	-0.177	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	-0.013	10.087	0.165	0.165	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.857	0.928	12.507	0.116	0.116	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.008	-0.014	13.971	0.061	0.061	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.861	0.935	17.738	0.330	0.330	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.013	0.002	19.811	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.767	-0.859	22.520	-0.372	-0.372	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.031	-0.009	25.011	0.045	0.045	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.030	-0.002	24.211	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.007	-0.003	20.299	0.034	0.034	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.022	0.017	23.662	0.034	0.034	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.873	0.944	22.631	0.450	0.450	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.057	0.043	22.331	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.017	0.023	21.364	0.033	0.033	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.908	0.923	24.035	0.074	0.074	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.065	-0.050	20.367	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.954	0.978	21.729	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.010	0.007	17.480	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.011	-0.004	18.617	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.821	0.884	13.433	-0.615	-0.615	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.020	15.663	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.054	0.019	18.915	0.073	0.073	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.021	0.002	19.206	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.019	-0.004	19.938	-0.057	-0.057	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.049	-0.017	20.206	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.026	-0.039	18.961	0.054	0.054	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.014	0.004	12.276	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.025	0.028	16.772	0.049	0.049	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.030	0.024	10.151	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.005	0.010	12.752	0.035	0.035	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.053	0.046	9.267	-0.191	-0.191	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.058	-0.018	8.772	0.159	0.159	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.054	0.033	6.521	-0.248	-0.248	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.022	-0.019	9.620	0.196	0.196	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.037	0.018	10.955	0.212	0.212	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.048	-0.012	12.750	0.248	0.248	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.018	-0.015	12.790	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.055	-0.018	11.788	0.080	0.080	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.011	0.000	13.788	0.086	0.086	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.014	14.010	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.006	-0.007	9.634	0.083	0.083	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.019	-0.004	15.811	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.015	0.002	13.780	0.063	0.063	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.035	0.016	16.386	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.026	0.028	13.028	0.171	0.171	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.716	0.826	15.792	-0.820	-0.820	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.016	0.006	17.913	0.026	0.026	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.047	0.006	16.317	0.043	0.043	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.023	-0.007	13.932	0.133	0.133	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.028	0.020	11.815	0.173	0.173	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.020	-0.012	9.500	-0.291	-0.291	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.898	0.955	11.445	-0.556	-0.556	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.012	9.842	-0.270	-0.270	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.019	-0.022	10.004	0.108	0.108	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.041	-0.031	4.460	-0.694	-0.624	-0.001	-0.008	-0.060	0.000
141	A	141	LEU	0	0.059	0.047	5.544	1.141	1.141	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.107	0.048	4.312	0.331	0.747	-0.001	-0.045	-0.370	0.000
143	A	143	GLY	0	0.035	0.018	4.400	-0.094	0.141	-0.001	-0.024	-0.209	0.000
144	A	144	SER	0	-0.020	-0.011	3.496	-1.219	-0.419	0.019	-0.244	-0.575	-0.001
146	A	146	GLY	0	0.003	-0.001	3.251	2.251	1.321	0.106	1.136	-0.311	-0.001
147	A	147	SER	0	-0.041	-0.026	6.271	0.895	0.895	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.012	-0.014	7.924	0.173	0.173	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.031	-0.033	10.773	0.090	0.090	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.023	-0.039	13.161	-0.047	-0.047	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.011	-0.004	16.873	0.053	0.053	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.037	-0.018	20.543	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.951	-0.964	23.479	0.055	0.055	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.080	0.031	27.016	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.869	-0.915	27.796	-0.080	-0.080	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.036	0.007	25.550	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.023	-0.004	19.130	0.025	0.025	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.033	-0.001	20.595	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.037	0.000	15.146	0.020	0.020	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.030	0.018	15.134	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.027	0.017	6.911	0.081	0.081	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.029	0.046	7.284	-0.328	-0.328	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.033	0.016	3.121	-1.427	-0.543	0.160	-0.310	-0.734	-0.001
164	A	164	HIS	0	-0.033	-0.016	3.011	-4.024	-2.851	0.742	-0.444	-1.472	0.001
165	A	165	MET	0	-0.016	0.037	2.262	-12.704	-7.874	11.107	-6.074	-9.864	-0.020
166	A	166	GLU	-1	-0.826	-0.899	3.561	0.649	1.498	0.026	-0.040	-0.835	0.002
167	A	167	LEU	0	-0.031	-0.013	5.307	-0.586	-0.526	-0.001	-0.004	-0.054	0.000
168	A	168	PRO	0	0.028	-0.003	6.904	0.010	0.010	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.019	-0.010	9.224	-0.102	-0.102	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.028	0.030	9.804	-0.305	-0.305	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.046	0.001	10.531	-0.129	-0.129	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.051	-0.041	6.020	0.245	0.245	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.043	0.018	6.970	-0.849	-0.849	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.004	6.158	0.797	0.797	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.039	-0.017	7.126	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.744	-0.857	9.703	0.199	0.199	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.009	-0.004	11.848	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.899	-0.910	14.176	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.023	0.024	10.327	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.012	-0.027	9.826	0.163	0.163	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.031	0.009	3.684	-0.703	-0.247	0.045	-0.104	-0.397	0.001
182	A	182	TYR	0	-0.062	-0.007	9.821	-0.279	-0.279	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.061	0.025	11.076	0.277	0.277	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.074	-0.036	12.102	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.011	0.015	7.077	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.034	0.022	6.224	-0.222	-0.222	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.681	-0.782	2.728	2.633	0.428	6.826	-1.938	-2.683	0.010
188	A	188	ARG	1	0.900	0.943	2.925	1.363	-2.041	0.315	4.682	-1.592	-0.008
189	A	189	GLN	0	-0.019	-0.013	2.264	-3.024	-1.110	1.314	-0.854	-2.374	-0.002
190	A	190	THR	0	-0.025	-0.008	3.308	0.324	0.350	0.051	0.164	-0.240	-0.001
191	A	191	ALA	0	0.018	0.006	6.722	0.247	0.247	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.005	-0.005	4.681	0.064	0.143	-0.001	0.000	-0.077	0.000
193	A	193	ALA	0	-0.005	0.013	9.594	0.208	0.208	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.025	0.012	12.646	0.039	0.039	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.011	-0.009	13.788	-0.105	-0.105	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.026	0.000	17.423	0.068	0.068	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.814	-0.890	18.768	0.830	0.830	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.027	-0.041	20.431	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.007	0.003	22.825	0.047	0.047	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.049	-0.014	20.958	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.017	-0.027	25.527	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.030	0.009	27.793	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.005	-0.003	23.520	-0.052	-0.052	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.004	0.021	27.637	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	0.000	29.393	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.030	0.019	29.475	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.054	-0.034	28.439	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.002	-0.001	30.544	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.006	-0.029	33.984	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.023	0.017	31.795	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	-0.004	33.776	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.024	0.021	35.228	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.001	0.006	36.092	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.071	-0.041	34.373	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.002	0.014	37.376	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.820	-0.875	35.680	0.152	0.152	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.881	0.914	38.468	-0.104	-0.104	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.061	-0.024	36.345	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.026	0.016	36.976	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.022	0.010	40.345	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.017	0.014	42.341	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.932	0.959	45.030	-0.106	-0.106	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.021	0.004	44.775	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.075	0.006	44.687	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.035	-0.037	40.695	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.051	0.027	43.279	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.071	0.031	37.524	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.022	-0.001	39.093	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.793	-0.857	39.780	0.184	0.184	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.046	0.020	34.033	0.009	0.009	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.009	-0.012	35.306	0.024	0.024	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.033	-0.001	35.354	0.015	0.015	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.001	-0.004	36.269	0.009	0.009	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.013	0.004	32.414	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.030	0.015	31.696	0.032	0.032	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.871	0.952	31.506	-0.237	-0.237	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.028	-0.015	31.739	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.025	0.011	26.619	0.022	0.022	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.014	0.009	27.429	0.034	0.034	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.871	-0.894	25.670	0.435	0.435	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.007	0.006	28.628	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.001	0.007	31.187	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.028	0.004	32.182	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.040	0.004	34.811	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.828	-0.887	32.752	0.194	0.194	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.001	0.003	28.528	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.030	-0.008	33.054	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.809	-0.880	36.311	0.140	0.140	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.018	-0.002	30.349	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.022	-0.007	32.437	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.031	35.331	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.000	-0.005	36.009	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.042	0.037	32.883	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.025	0.009	37.604	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.008	-0.008	40.404	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.013	38.247	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.072	-0.070	39.187	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.001	0.011	42.211	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.033	0.002	41.383	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.076	0.051	41.673	0.006	0.006	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.034	0.002	37.256	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.017	-0.005	39.299	0.010	0.010	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.746	-0.825	41.499	0.133	0.133	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.002	0.023	36.748	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.072	-0.039	37.305	0.014	0.014	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.023	0.025	38.366	0.010	0.010	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.003	-0.027	38.694	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.033	-0.016	32.438	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.821	0.895	36.209	-0.162	-0.162	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.845	-0.901	38.394	0.179	0.179	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.002	0.006	34.942	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.040	-0.005	31.717	0.009	0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.014	-0.015	35.310	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.087	-0.044	38.536	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.022	0.032	35.147	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.010	0.013	31.905	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.007	-0.010	36.199	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.020	0.011	36.281	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.854	0.956	37.079	-0.171	-0.171	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.013	-0.009	32.633	0.011	0.011	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.013	0.020	32.730	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.002	0.013	31.001	0.014	0.014	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.044	-0.016	30.182	0.010	0.010	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.026	-0.022	26.555	0.013	0.013	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	0.004	29.015	-0.018	-0.018	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.014	0.005	24.515	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.012	-0.011	28.778	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.754	-0.814	24.050	0.406	0.406	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.713	-0.821	22.564	0.506	0.506	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.772	-0.868	18.095	0.709	0.709	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.032	-0.013	22.258	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.022	0.019	23.677	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	0.001	26.375	-0.016	-0.016	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.028	0.016	27.277	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.723	-0.810	23.964	0.230	0.230	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.008	-0.002	27.247	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.063	0.031	30.460	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.877	0.966	24.954	-0.146	-0.146	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.005	-0.023	26.700	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.094	-0.038	30.688	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.056	-0.059	34.027	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.039	-0.006	33.222	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.057	-0.022	30.579	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.875	-0.913	30.175	0.005	0.005	0.000	0.000	0.000	0.000
306	A	504	HOH	0	-0.010	-0.036	22.421	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	506	HOH	0	-0.039	-0.045	12.383	0.048	0.048	0.000	0.000	0.000	0.000
308	A	509	HOH	0	-0.008	-0.031	11.530	-0.027	-0.027	0.000	0.000	0.000	0.000
309	A	511	HOH	0	-0.027	-0.032	46.126	0.001	0.001	0.000	0.000	0.000	0.000
310	A	514	HOH	0	-0.036	-0.032	26.796	0.009	0.009	0.000	0.000	0.000	0.000
311	A	516	HOH	0	-0.012	-0.023	25.903	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	517	HOH	0	0.003	-0.004	11.596	-0.067	-0.067	0.000	0.000	0.000	0.000
313	A	522	HOH	0	-0.014	0.000	36.490	0.003	0.003	0.000	0.000	0.000	0.000
314	A	525	HOH	0	-0.002	-0.007	15.295	-0.020	-0.020	0.000	0.000	0.000	0.000
315	A	527	HOH	0	-0.023	-0.021	29.180	0.013	0.013	0.000	0.000	0.000	0.000
316	A	528	HOH	0	0.010	0.002	21.839	0.024	0.024	0.000	0.000	0.000	0.000
317	A	529	HOH	0	0.048	0.025	27.864	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	532	HOH	0	-0.012	-0.019	16.521	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	536	HOH	0	0.018	-0.005	19.367	0.040	0.040	0.000	0.000	0.000	0.000
320	A	542	HOH	0	-0.010	-0.013	17.226	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	547	HOH	0	-0.027	-0.025	21.383	0.004	0.004	0.000	0.000	0.000	0.000
322	A	551	HOH	0	-0.026	-0.015	25.481	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	555	HOH	0	-0.023	-0.042	26.427	0.006	0.006	0.000	0.000	0.000	0.000
324	A	557	HOH	0	-0.024	-0.011	38.065	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	561	HOH	0	0.009	-0.011	23.901	0.001	0.001	0.000	0.000	0.000	0.000
326	A	562	HOH	0	-0.004	-0.007	21.355	0.002	0.002	0.000	0.000	0.000	0.000
327	A	566	HOH	0	0.026	0.019	38.216	0.003	0.003	0.000	0.000	0.000	0.000
328	A	576	HOH	0	-0.009	-0.012	18.388	0.020	0.020	0.000	0.000	0.000	0.000
329	A	577	HOH	0	-0.032	-0.032	28.007	0.001	0.001	0.000	0.000	0.000	0.000
330	A	578	HOH	0	-0.006	-0.014	16.182	0.026	0.026	0.000	0.000	0.000	0.000
331	A	579	HOH	0	-0.021	-0.026	22.564	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	581	HOH	0	-0.029	-0.026	11.538	-0.094	-0.094	0.000	0.000	0.000	0.000
333	A	583	HOH	0	-0.011	-0.005	21.034	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	586	HOH	0	0.001	-0.012	15.916	0.003	0.003	0.000	0.000	0.000	0.000
335	A	589	HOH	0	-0.029	-0.029	12.808	0.050	0.050	0.000	0.000	0.000	0.000
336	A	591	HOH	0	-0.010	-0.009	23.941	0.020	0.020	0.000	0.000	0.000	0.000
337	A	593	HOH	0	-0.025	-0.023	23.167	0.020	0.020	0.000	0.000	0.000	0.000
338	A	594	HOH	0	-0.047	-0.041	41.697	0.000	0.000	0.000	0.000	0.000	0.000
339	A	595	HOH	0	-0.028	-0.025	29.020	0.002	0.002	0.000	0.000	0.000	0.000
340	A	596	HOH	0	-0.004	0.004	24.023	0.003	0.003	0.000	0.000	0.000	0.000
341	A	597	HOH	0	-0.022	-0.012	3.463	-1.085	-0.822	0.007	-0.116	-0.155	0.000
342	A	600	HOH	0	-0.013	-0.017	15.021	-0.025	-0.025	0.000	0.000	0.000	0.000
343	A	601	HOH	0	-0.025	-0.034	10.304	0.127	0.127	0.000	0.000	0.000	0.000
344	A	602	HOH	0	-0.042	-0.045	15.779	0.064	0.064	0.000	0.000	0.000	0.000
345	A	603	HOH	0	-0.062	-0.059	21.824	0.001	0.001	0.000	0.000	0.000	0.000
346	A	605	HOH	0	-0.021	-0.028	4.309	-0.731	-0.473	0.015	-0.133	-0.140	-0.001
347	A	607	HOH	0	-0.033	-0.041	38.787	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	608	HOH	0	-0.049	-0.038	45.871	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	610	HOH	0	-0.048	-0.033	45.565	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	611	HOH	0	0.007	-0.006	43.577	0.002	0.002	0.000	0.000	0.000	0.000
351	A	612	HOH	0	-0.033	-0.022	21.708	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	613	HOH	0	-0.010	-0.011	45.800	0.000	0.000	0.000	0.000	0.000	0.000
353	A	614	HOH	0	-0.016	-0.018	44.211	0.001	0.001	0.000	0.000	0.000	0.000
354	A	615	HOH	0	0.006	0.000	15.008	-0.030	-0.030	0.000	0.000	0.000	0.000
355	A	617	HOH	0	-0.012	-0.002	32.025	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	620	HOH	0	0.003	-0.006	23.311	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	621	HOH	0	-0.007	-0.014	26.160	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	623	HOH	0	-0.007	-0.004	33.230	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	624	HOH	0	-0.004	-0.011	16.113	-0.017	-0.017	0.000	0.000	0.000	0.000
360	A	626	HOH	0	-0.051	-0.042	29.904	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	629	HOH	0	-0.034	-0.035	16.788	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	630	HOH	0	0.002	-0.009	19.798	-0.041	-0.041	0.000	0.000	0.000	0.000
363	A	631	HOH	0	-0.010	-0.022	25.033	0.011	0.011	0.000	0.000	0.000	0.000
364	A	634	HOH	0	-0.019	-0.019	19.586	0.013	0.013	0.000	0.000	0.000	0.000
365	A	638	HOH	0	-0.047	-0.048	42.414	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	639	HOH	0	-0.035	-0.030	38.429	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	640	HOH	0	-0.042	-0.030	20.965	0.027	0.027	0.000	0.000	0.000	0.000
368	A	643	HOH	0	-0.032	-0.027	24.273	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	647	HOH	0	0.001	-0.009	26.635	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	649	HOH	0	0.008	0.003	43.235	0.000	0.000	0.000	0.000	0.000	0.000
371	A	653	HOH	0	0.018	-0.022	6.760	-0.022	-0.022	0.000	0.000	0.000	0.000
372	A	654	HOH	0	-0.036	-0.028	36.134	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	656	HOH	0	-0.021	-0.007	16.567	-0.024	-0.024	0.000	0.000	0.000	0.000
374	A	659	HOH	0	-0.002	-0.004	20.140	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	662	HOH	0	0.002	-0.002	8.332	-0.161	-0.161	0.000	0.000	0.000	0.000
376	A	663	HOH	0	0.032	0.015	9.490	-0.083	-0.083	0.000	0.000	0.000	0.000
377	A	665	HOH	0	-0.026	-0.033	22.631	-0.012	-0.012	0.000	0.000	0.000	0.000
378	A	667	HOH	0	-0.049	-0.040	27.098	0.005	0.005	0.000	0.000	0.000	0.000
379	A	671	HOH	0	-0.010	-0.024	38.958	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	672	HOH	0	0.005	-0.004	28.104	-0.010	-0.010	0.000	0.000	0.000	0.000
381	A	674	HOH	0	-0.006	-0.011	33.937	0.006	0.006	0.000	0.000	0.000	0.000
382	A	678	HOH	0	-0.033	-0.027	13.581	-0.050	-0.050	0.000	0.000	0.000	0.000
383	A	684	HOH	0	-0.037	-0.028	25.859	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	685	HOH	0	-0.001	-0.008	27.817	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	686	HOH	0	-0.018	-0.018	26.199	0.000	0.000	0.000	0.000	0.000	0.000
386	A	687	HOH	0	-0.035	-0.034	37.799	0.000	0.000	0.000	0.000	0.000	0.000
387	A	688	HOH	0	0.032	0.013	29.169	0.002	0.002	0.000	0.000	0.000	0.000
388	A	689	HOH	0	0.017	-0.005	22.594	-0.018	-0.018	0.000	0.000	0.000	0.000
389	A	692	HOH	0	0.012	-0.004	16.900	-0.025	-0.025	0.000	0.000	0.000	0.000
390	A	695	HOH	0	-0.024	-0.038	35.377	0.001	0.001	0.000	0.000	0.000	0.000
391	A	696	HOH	0	-0.002	-0.014	42.370	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	698	HOH	0	0.014	-0.003	22.169	0.005	0.005	0.000	0.000	0.000	0.000
393	A	699	HOH	0	-0.015	-0.022	29.403	0.003	0.003	0.000	0.000	0.000	0.000
394	A	702	HOH	0	0.011	-0.005	40.663	0.001	0.001	0.000	0.000	0.000	0.000
395	A	707	HOH	0	-0.006	-0.019	10.446	0.005	0.005	0.000	0.000	0.000	0.000
396	A	712	HOH	0	0.030	0.019	40.805	0.002	0.002	0.000	0.000	0.000	0.000
397	A	715	HOH	0	0.054	0.034	43.298	0.001	0.001	0.000	0.000	0.000	0.000
398	A	724	HOH	0	0.024	0.014	42.216	0.003	0.003	0.000	0.000	0.000	0.000
399	A	740	HOH	0	0.004	-0.006	18.163	-0.012	-0.012	0.000	0.000	0.000	0.000
400	A	743	HOH	0	-0.045	-0.042	31.928	0.003	0.003	0.000	0.000	0.000	0.000
401	A	750	HOH	0	-0.009	-0.013	25.429	0.006	0.006	0.000	0.000	0.000	0.000
402	A	752	HOH	0	-0.037	-0.025	26.707	0.003	0.003	0.000	0.000	0.000	0.000
403	A	753	HOH	0	-0.040	-0.036	42.822	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	755	HOH	0	-0.026	-0.021	21.351	-0.016	-0.016	0.000	0.000	0.000	0.000
405	A	758	HOH	0	-0.017	-0.059	2.988	-1.293	-0.112	0.237	-0.694	-0.724	-0.004
406	A	761	HOH	0	-0.042	-0.035	32.188	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	762	HOH	0	-0.008	-0.004	29.327	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	769	HOH	0	0.027	0.019	26.406	0.009	0.009	0.000	0.000	0.000	0.000
409	A	772	HOH	0	0.010	0.006	21.731	-0.013	-0.013	0.000	0.000	0.000	0.000
410	A	774	HOH	0	-0.022	-0.016	40.988	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	778	HOH	0	-0.022	-0.020	25.379	-0.007	-0.007	0.000	0.000	0.000	0.000
412	A	782	HOH	0	0.006	0.002	29.912	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	786	HOH	0	0.006	0.002	24.847	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	790	HOH	0	0.008	-0.004	18.327	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	792	HOH	0	-0.029	-0.019	16.878	-0.013	-0.013	0.000	0.000	0.000	0.000
416	A	799	HOH	0	0.005	0.002	17.666	-0.023	-0.023	0.000	0.000	0.000	0.000
417	A	800	HOH	0	0.002	-0.002	24.437	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	801	HOH	0	0.021	0.018	20.337	0.018	0.018	0.000	0.000	0.000	0.000
419	A	805	HOH	0	0.004	0.002	2.925	-2.423	-1.528	0.323	-0.532	-0.685	-0.005
420	A	807	HOH	0	-0.012	-0.013	32.402	0.005	0.005	0.000	0.000	0.000	0.000
421	A	809	HOH	0	-0.010	-0.010	30.038	-0.012	-0.012	0.000	0.000	0.000	0.000
422	A	810	HOH	0	-0.017	-0.010	41.083	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	816	HOH	0	-0.031	-0.024	10.616	-0.083	-0.083	0.000	0.000	0.000	0.000
424	A	817	HOH	0	-0.031	-0.025	3.633	-0.672	-0.477	0.007	-0.068	-0.133	0.000
425	A	820	HOH	0	-0.013	-0.012	29.899	-0.012	-0.012	0.000	0.000	0.000	0.000
426	A	823	HOH	0	0.007	0.006	41.493	0.000	0.000	0.000	0.000	0.000	0.000
427	A	824	HOH	0	-0.053	-0.045	26.517	0.009	0.009	0.000	0.000	0.000	0.000
428	A	827	HOH	0	0.018	0.005	45.430	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	829	HOH	0	0.002	-0.002	28.737	-0.013	-0.013	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T7V )