FMO DATABASE

FMODB ID: R1G78

Calculation Name: 5REY-A-Xray143

Preferred Name:

Target Type:

Ligand Name: 1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

ligand 3-letter code: T4Y

PDB ID: 5REY

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	425
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4847103.744579
FMO2-HF: Nuclear repulsion	4716078.777096
FMO2-HF: Total energy	-131024.967483
FMO2-MP2: Total energy	-131392.558036

3D Structure

Snapshot

Ligand structure

T4Y

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.
-164.3642	-139.4414	29.5961	-12.3759	-42.1430	0.0665

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T4Y )

Summations of interaction energy for fragment #305(A:404:T4Y )

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.
-214.457	-188.441	43.62	-18.466	-51.162	-0.13

Interaction energy analysis for fragmet #305(A:404:T4Y )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.763 / q_NPA : 0.803

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	0.851	0.913	35.084	8.004	8.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.039	0.035	32.662	-0.027	-0.027	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.025	0.008	27.328	0.036	0.036	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.952	0.968	24.935	10.222	10.222	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.879	0.947	19.924	13.126	13.126	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.004	0.015	21.724	-0.125	-0.125	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.019	17.877	-0.196	-0.196	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.009	-0.008	19.476	0.550	0.550	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.032	0.007	19.718	-0.345	-0.345	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.021	16.610	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.027	18.078	-0.366	-0.366	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.874	0.934	20.074	10.571	10.571	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.042	0.030	14.359	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.791	-0.872	15.862	-13.543	-13.543	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.044	-0.007	16.912	-0.231	-0.231	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.046	-0.009	16.431	0.481	0.481	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.021	10.203	-0.435	-0.435	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.001	12.780	0.865	0.865	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.005	0.026	10.134	-0.582	-0.582	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.003	-0.014	9.671	1.247	1.247	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.031	0.019	9.313	-2.300	-2.300	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.030	0.004	10.119	2.083	2.083	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	-0.008	10.219	-1.651	-1.651	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.004	-0.010	10.102	0.723	0.723	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.004	0.023	4.742	-1.481	-1.351	-0.001	-0.003	-0.125	0.000
26	A	26	THR	0	-0.019	-0.022	6.129	3.066	3.066	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.074	-0.025	3.557	-2.480	-1.756	0.005	-0.093	-0.635	0.000
28	A	28	ASN	0	-0.032	-0.016	5.513	3.595	3.595	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.002	7.934	-2.212	-2.212	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	-0.011	11.060	0.865	0.865	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.014	-0.012	13.985	0.028	0.028	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.006	17.403	0.529	0.529	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.734	-0.832	20.288	-12.002	-12.002	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.839	-0.896	22.568	-11.982	-11.982	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.007	0.008	18.325	-0.137	-0.137	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.016	-0.014	13.865	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.012	-0.010	14.010	-0.456	-0.456	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.013	0.008	9.094	0.643	0.643	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.047	0.020	5.329	1.346	1.346	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.854	0.914	6.440	27.773	27.773	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.061	-0.040	2.562	-18.364	-13.591	7.016	-3.221	-8.569	-0.039
42	A	42	VAL	0	0.015	-0.002	4.685	-4.370	-4.160	-0.001	-0.010	-0.198	0.000
43	A	43	ILE	0	-0.039	-0.028	7.100	2.209	2.209	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.086	-0.023	5.147	4.185	4.185	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.030	0.020	6.359	-2.374	-2.374	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.017	-0.037	4.701	-3.203	-3.065	-0.001	-0.016	-0.120	0.000
47	A	47	GLU	-1	-0.892	-0.946	5.656	-29.494	-29.494	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.812	-0.891	7.303	-26.350	-26.350	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.049	-0.016	2.291	-5.061	-2.748	5.718	-1.457	-6.574	0.009
50	A	50	LEU	0	0.031	0.029	5.176	0.181	0.367	-0.001	-0.006	-0.180	0.000
51	A	51	ASN	0	-0.038	-0.025	7.210	0.944	0.944	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.021	0.051	5.705	2.058	2.058	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.024	0.022	8.949	0.484	0.484	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.056	-0.022	4.182	-0.703	-0.520	-0.001	-0.021	-0.161	0.000
55	A	55	GLU	-1	-0.812	-0.881	10.478	-16.943	-16.943	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.810	-0.911	14.225	-15.520	-15.520	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.038	-0.024	9.257	0.757	0.757	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.033	-0.009	12.631	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.002	0.020	14.099	0.822	0.822	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.803	0.907	16.148	16.478	16.478	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.851	0.955	11.853	22.936	22.936	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.015	-0.003	16.944	1.001	1.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.056	0.035	18.525	-1.242	-1.242	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.059	0.047	19.169	-0.349	-0.349	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.031	-0.013	15.894	0.207	0.207	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.038	0.023	12.290	-1.363	-1.363	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.007	0.006	14.495	1.234	1.234	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.033	0.021	14.117	-1.272	-1.272	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.005	0.011	14.704	0.792	0.792	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.059	0.023	15.150	-0.759	-0.759	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.012	16.858	0.754	0.754	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.016	-0.012	17.729	-0.893	-0.893	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.007	0.001	20.269	0.507	0.507	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.050	-0.019	17.075	-0.256	-0.256	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.003	0.002	18.317	0.588	0.588	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.875	0.943	20.369	10.526	10.526	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.011	17.568	0.138	0.138	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.045	-0.031	20.986	0.266	0.266	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.007	21.734	0.545	0.545	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.021	-0.004	16.258	-0.788	-0.788	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.007	0.026	16.847	0.758	0.758	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.003	0.018	11.341	-1.909	-1.909	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.036	0.032	13.578	1.148	1.148	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.042	-0.017	12.154	-0.840	-0.840	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.015	-0.008	6.877	-0.609	-0.609	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.004	0.001	8.013	-3.486	-3.486	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.019	-0.010	10.405	1.259	1.259	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.843	0.931	12.440	15.161	15.161	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	-0.016	13.569	0.518	0.518	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.864	0.949	17.497	11.969	11.969	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.015	0.007	19.372	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.766	-0.853	22.142	-10.984	-10.984	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.011	0.004	24.088	0.663	0.663	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.019	0.005	23.518	-0.541	-0.541	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.020	0.006	19.898	0.791	0.791	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.020	0.028	23.065	0.162	0.162	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.839	0.917	21.499	12.288	12.288	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.029	0.021	22.119	-0.528	-0.528	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.040	0.002	20.945	0.530	0.530	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.898	0.922	24.048	9.206	9.206	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.078	-0.053	20.954	-0.399	-0.399	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.975	0.984	22.058	11.207	11.207	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.007	18.109	-0.536	-0.536	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.008	-0.004	19.437	0.621	0.621	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.811	0.886	13.869	16.793	16.793	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.019	16.406	0.799	0.799	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.037	0.008	19.107	-0.686	-0.686	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.016	0.008	19.644	-0.238	-0.238	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.009	-0.001	20.667	0.702	0.702	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.038	-0.019	20.885	0.641	0.641	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.012	-0.030	18.940	-0.744	-0.744	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.001	0.004	12.191	0.245	0.245	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.038	0.035	15.964	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.008	0.014	9.205	-0.445	-0.445	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.016	11.735	0.882	0.882	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.041	8.100	-1.212	-1.212	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.057	-0.012	7.350	2.026	2.026	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.047	0.027	5.494	-2.442	-2.442	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.001	-0.010	7.486	0.811	0.811	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.036	0.017	9.184	1.015	1.015	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.049	-0.011	11.071	1.316	1.316	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.006	-0.027	11.504	-0.798	-0.798	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.019	10.364	0.271	0.271	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	0.002	12.166	0.841	0.841	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.011	12.651	-0.859	-0.859	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.001	-0.004	8.601	0.556	0.556	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.002	0.001	15.028	-0.719	-0.719	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.014	0.011	13.003	-0.628	-0.628	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.042	0.022	15.662	0.884	0.884	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.011	0.035	13.716	-1.267	-1.267	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.733	0.824	15.657	16.047	16.047	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.034	0.008	18.009	-0.455	-0.455	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.054	0.013	16.017	-0.389	-0.389	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.007	-0.013	14.113	-0.981	-0.981	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.016	-0.006	11.434	-1.618	-1.618	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.007	9.536	1.667	1.667	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.899	0.942	11.217	14.397	14.397	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.032	0.025	9.379	1.366	1.366	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.032	-0.031	9.416	0.181	0.181	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.012	0.001	4.001	0.748	0.903	0.000	-0.036	-0.118	0.000
141	A	141	LEU	0	0.058	0.055	5.568	-2.007	-2.007	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.067	0.021	2.890	-8.537	-5.537	0.492	-1.198	-2.293	-0.005
143	A	143	GLY	0	0.048	0.036	2.056	-0.148	-1.086	5.829	-1.967	-2.924	0.020
144	A	144	SER	0	0.016	0.000	2.629	-3.600	-1.507	1.455	-0.635	-2.913	-0.013
146	A	146	GLY	0	0.037	0.005	3.080	6.085	4.804	0.192	2.016	-0.927	0.001
147	A	147	SER	0	-0.045	-0.033	5.550	3.555	3.555	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.009	-0.014	7.452	-1.793	-1.793	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.033	10.552	0.638	0.638	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.039	-0.045	12.914	0.247	0.247	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.000	-0.016	16.553	0.501	0.501	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.046	-0.013	20.188	-0.203	-0.203	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.929	-0.950	22.969	-9.721	-9.721	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.053	0.029	26.655	0.056	0.056	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.826	-0.899	27.286	-9.747	-9.747	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.010	-0.005	24.590	-0.234	-0.234	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.007	-0.004	18.671	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.003	0.009	20.713	0.093	0.093	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.067	0.032	15.054	-0.278	-0.278	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.001	0.040	15.322	0.512	0.512	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.047	0.011	7.474	0.107	0.107	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.052	8.332	0.580	0.580	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.024	0.009	2.778	-0.768	0.195	0.376	-0.410	-0.928	-0.002
164	A	164	HIS	0	-0.019	-0.011	3.436	-7.085	-6.484	0.011	-0.108	-0.504	0.000
165	A	165	MET	0	-0.045	-0.021	2.551	-27.949	-22.812	3.986	-2.815	-6.309	-0.025
166	A	166	GLU	-1	-0.812	-0.869	3.451	-32.278	-31.331	0.022	-0.115	-0.854	0.000
167	A	167	LEU	0	0.008	0.005	4.945	-2.345	-2.176	-0.001	-0.005	-0.162	0.000
168	A	168	PRO	0	0.033	0.004	6.118	0.677	0.677	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.000	0.015	8.789	0.664	0.664	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.008	0.017	9.154	1.691	1.691	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.009	0.015	10.149	1.013	1.013	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.060	-0.034	5.680	-1.542	-1.542	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.040	0.016	6.714	3.466	3.466	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.025	-0.010	6.868	-5.489	-5.489	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.007	7.653	1.347	1.347	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.706	-0.828	10.164	-18.279	-18.279	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.009	-0.007	12.473	-1.533	-1.533	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.831	-0.842	14.815	-14.245	-14.245	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.026	0.016	10.860	0.107	0.107	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.021	-0.017	10.389	-0.711	-0.711	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.031	0.014	4.161	-0.332	-0.203	-0.001	-0.009	-0.119	0.000
182	A	182	TYR	0	-0.047	-0.008	10.315	2.764	2.764	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.061	0.019	11.421	-1.527	-1.527	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.039	-0.023	11.961	-0.210	-0.210	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.011	0.007	6.902	-0.422	-0.422	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.056	0.032	6.373	1.254	1.254	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.711	-0.782	2.774	-38.709	-37.746	0.372	-0.303	-1.032	0.001
188	A	188	ARG	1	0.841	0.905	3.259	24.134	25.237	0.116	-0.212	-1.007	-0.002
189	A	189	GLN	0	-0.014	-0.011	2.361	-13.780	-10.228	3.910	-2.433	-5.029	-0.011
190	A	190	THR	0	-0.015	-0.012	3.171	4.631	4.205	0.106	0.682	-0.362	0.001
191	A	191	ALA	0	0.002	0.002	5.726	-1.646	-1.646	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.014	0.000	4.390	2.787	2.890	-0.001	-0.002	-0.100	0.000
193	A	193	ALA	0	0.010	0.018	8.517	-1.022	-1.022	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.035	0.019	11.598	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.007	0.013	13.241	0.772	0.772	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.018	0.002	16.858	-0.499	-0.499	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.771	-0.844	17.608	-16.077	-16.077	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.002	-0.018	19.987	0.244	0.244	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.008	-0.001	22.533	-0.484	-0.484	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.028	-0.007	20.895	0.394	0.394	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.011	-0.031	25.424	0.110	0.110	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.032	0.014	28.043	0.260	0.260	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.002	-0.017	23.500	0.611	0.611	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.010	0.019	27.405	0.135	0.135	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.000	0.001	29.183	0.244	0.244	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.030	0.025	29.216	0.289	0.289	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.035	-0.019	28.072	0.253	0.253	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.001	30.187	0.186	0.186	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.029	33.684	0.174	0.174	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.035	0.011	31.238	0.230	0.230	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.003	-0.001	33.234	0.171	0.171	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.028	0.021	34.614	0.199	0.199	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.007	0.013	35.421	0.247	0.247	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.060	-0.038	33.838	0.221	0.221	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.002	0.016	36.885	0.027	0.027	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.826	-0.898	35.002	-8.001	-8.001	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.862	0.911	37.908	6.975	6.975	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.035	-0.021	35.976	0.180	0.180	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.016	0.007	36.395	0.103	0.103	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.019	39.967	-0.048	-0.048	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.023	-0.007	42.186	0.192	0.192	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.936	0.955	44.722	6.035	6.035	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.056	-0.016	44.403	0.167	0.167	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.078	0.011	44.407	-0.106	-0.106	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.041	-0.040	40.534	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.050	0.033	43.178	0.031	0.031	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.068	0.030	37.297	-0.116	-0.116	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.025	-0.001	38.416	-0.062	-0.062	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.799	-0.858	39.235	-7.458	-7.458	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.043	0.013	33.802	-0.132	-0.132	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.032	0.009	34.623	-0.366	-0.366	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.033	0.002	34.723	-0.248	-0.248	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.004	0.009	35.834	-0.125	-0.125	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.021	0.002	31.998	-0.192	-0.192	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.016	0.005	30.899	-0.401	-0.401	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.966	30.553	8.345	8.345	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.017	-0.010	30.781	0.058	0.058	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.047	-0.021	25.583	-0.405	-0.405	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.021	0.012	26.618	-0.490	-0.490	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.785	-0.829	24.805	-11.950	-11.950	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.009	0.009	27.876	0.344	0.344	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.020	-0.007	30.728	-0.196	-0.196	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.042	0.002	31.987	0.289	0.289	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.041	0.004	34.627	0.079	0.079	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.839	-0.909	33.049	-8.826	-8.826	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.016	0.001	29.073	0.185	0.185	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.004	0.005	33.507	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.852	-0.907	36.880	-7.756	-7.756	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.038	-0.017	30.659	0.077	0.077	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.034	-0.013	32.361	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.029	35.390	0.169	0.169	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.018	36.290	0.184	0.184	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.029	0.025	32.454	0.108	0.108	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.048	-0.024	37.164	0.186	0.186	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.029	-0.021	40.089	0.166	0.166	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.039	-0.011	37.644	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.065	-0.059	38.606	0.135	0.135	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.013	0.023	41.669	0.118	0.118	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	0.002	40.847	0.115	0.115	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.086	0.059	41.483	-0.186	-0.186	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.048	0.019	37.254	-0.080	-0.080	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.005	0.000	39.299	-0.158	-0.158	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.792	-0.877	41.474	-6.826	-6.826	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.020	0.016	36.623	-0.034	-0.034	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.036	37.037	-0.224	-0.224	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.013	0.017	38.114	-0.123	-0.123	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.003	-0.017	38.597	0.082	0.082	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.044	-0.018	32.129	-0.065	-0.065	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.850	0.911	35.877	7.164	7.164	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.845	-0.911	37.910	-7.353	-7.353	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.008	-0.003	34.509	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.015	31.471	-0.130	-0.130	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.069	-0.025	34.888	0.059	0.059	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.082	-0.040	38.128	0.181	0.181	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.014	34.761	0.022	0.022	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.029	-0.018	31.561	0.273	0.273	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.014	-0.003	35.856	0.248	0.248	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.029	0.016	35.746	0.192	0.192	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.840	0.936	36.710	7.603	7.603	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.012	-0.019	32.393	-0.159	-0.159	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.016	0.003	32.227	0.299	0.299	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.011	0.005	30.306	-0.304	-0.304	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.025	-0.002	29.539	-0.298	-0.298	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.014	-0.022	26.309	-0.249	-0.249	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.025	0.004	28.697	0.351	0.351	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.058	-0.015	24.040	0.094	0.094	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.006	28.281	0.124	0.124	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.747	-0.802	23.569	-12.284	-12.284	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.734	-0.818	22.308	-12.684	-12.684	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.728	-0.817	17.813	-15.902	-15.902	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.007	21.914	-0.202	-0.202	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.025	0.012	23.504	0.364	0.364	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	0.002	26.144	0.182	0.182	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.014	27.101	0.212	0.212	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.715	-0.776	23.634	-11.725	-11.725	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.016	-0.006	26.749	0.132	0.132	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.014	0.005	29.833	0.198	0.198	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.894	0.942	24.432	11.039	11.039	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.000	-0.019	26.004	0.381	0.381	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.091	-0.037	29.813	0.180	0.180	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.049	-0.038	32.952	0.213	0.213	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.023	-0.005	31.918	0.211	0.211	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.046	-0.027	29.817	0.079	0.079	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.837	-0.888	28.445	-9.578	-9.578	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.056	-0.061	25.665	0.127	0.127	0.000	0.000	0.000	0.000
307	A	504	HOH	0	-0.020	-0.026	26.043	0.006	0.006	0.000	0.000	0.000	0.000
308	A	506	HOH	0	-0.011	-0.029	21.769	-0.071	-0.071	0.000	0.000	0.000	0.000
309	A	509	HOH	0	-0.008	-0.028	10.386	-0.350	-0.350	0.000	0.000	0.000	0.000
310	A	512	HOH	0	-0.030	-0.024	21.489	0.061	0.061	0.000	0.000	0.000	0.000
311	A	514	HOH	0	-0.021	-0.027	26.086	0.123	0.123	0.000	0.000	0.000	0.000
312	A	515	HOH	0	-0.033	-0.027	23.111	0.264	0.264	0.000	0.000	0.000	0.000
313	A	516	HOH	0	-0.026	-0.013	38.015	0.013	0.013	0.000	0.000	0.000	0.000
314	A	518	HOH	0	-0.008	-0.002	21.552	-0.218	-0.218	0.000	0.000	0.000	0.000
315	A	519	HOH	0	-0.047	-0.038	45.510	0.040	0.040	0.000	0.000	0.000	0.000
316	A	523	HOH	0	-0.012	-0.021	13.687	0.186	0.186	0.000	0.000	0.000	0.000
317	A	528	HOH	0	-0.011	-0.021	17.462	0.237	0.237	0.000	0.000	0.000	0.000
318	A	530	HOH	0	-0.011	-0.019	12.628	0.405	0.405	0.000	0.000	0.000	0.000
319	A	534	HOH	0	-0.012	-0.025	16.664	0.427	0.427	0.000	0.000	0.000	0.000
320	A	535	HOH	0	-0.014	-0.020	25.735	0.140	0.140	0.000	0.000	0.000	0.000
321	A	537	HOH	0	-0.005	-0.008	19.948	0.102	0.102	0.000	0.000	0.000	0.000
322	A	542	HOH	0	-0.040	-0.037	17.412	0.265	0.265	0.000	0.000	0.000	0.000
323	A	543	HOH	0	-0.043	-0.037	27.254	0.030	0.030	0.000	0.000	0.000	0.000
324	A	544	HOH	0	-0.028	-0.053	26.000	-0.160	-0.160	0.000	0.000	0.000	0.000
325	A	549	HOH	0	-0.022	-0.021	5.296	0.330	0.330	0.000	0.000	0.000	0.000
326	A	552	HOH	0	-0.041	-0.052	15.472	-0.464	-0.464	0.000	0.000	0.000	0.000
327	A	559	HOH	0	-0.020	-0.027	10.416	-0.972	-0.972	0.000	0.000	0.000	0.000
328	A	560	HOH	0	-0.071	-0.046	20.237	0.209	0.209	0.000	0.000	0.000	0.000
329	A	562	HOH	0	-0.031	-0.025	16.119	0.160	0.160	0.000	0.000	0.000	0.000
330	A	566	HOH	0	-0.052	-0.054	17.402	0.359	0.359	0.000	0.000	0.000	0.000
331	A	568	HOH	0	-0.058	-0.056	21.024	0.096	0.096	0.000	0.000	0.000	0.000
332	A	569	HOH	0	-0.014	-0.009	40.716	0.034	0.034	0.000	0.000	0.000	0.000
333	A	570	HOH	0	-0.001	-0.022	23.113	-0.122	-0.122	0.000	0.000	0.000	0.000
334	A	577	HOH	0	0.004	-0.004	44.324	-0.036	-0.036	0.000	0.000	0.000	0.000
335	A	579	HOH	0	-0.023	-0.018	21.204	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	584	HOH	0	-0.010	-0.015	28.931	0.024	0.024	0.000	0.000	0.000	0.000
337	A	585	HOH	0	-0.036	-0.035	12.410	0.485	0.485	0.000	0.000	0.000	0.000
338	A	586	HOH	0	-0.011	-0.011	24.442	0.116	0.116	0.000	0.000	0.000	0.000
339	A	587	HOH	0	-0.037	-0.028	12.494	-0.308	-0.308	0.000	0.000	0.000	0.000
340	A	591	HOH	0	-0.031	-0.028	19.527	-0.138	-0.138	0.000	0.000	0.000	0.000
341	A	592	HOH	0	0.019	0.012	22.168	-0.150	-0.150	0.000	0.000	0.000	0.000
342	A	593	HOH	0	-0.023	-0.031	4.567	-1.982	-1.928	0.000	-0.009	-0.044	0.000
343	A	595	HOH	0	-0.026	-0.022	20.490	-0.124	-0.124	0.000	0.000	0.000	0.000
344	A	596	HOH	0	-0.019	-0.032	22.017	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	597	HOH	0	-0.024	-0.022	22.193	0.198	0.198	0.000	0.000	0.000	0.000
346	A	600	HOH	0	-0.017	-0.025	18.824	-0.215	-0.215	0.000	0.000	0.000	0.000
347	A	602	HOH	0	-0.013	-0.029	17.141	-0.318	-0.318	0.000	0.000	0.000	0.000
348	A	603	HOH	0	-0.010	-0.008	42.249	0.060	0.060	0.000	0.000	0.000	0.000
349	A	606	HOH	0	-0.003	-0.010	11.374	-0.500	-0.500	0.000	0.000	0.000	0.000
350	A	607	HOH	0	0.007	-0.002	42.908	0.006	0.006	0.000	0.000	0.000	0.000
351	A	608	HOH	0	-0.049	-0.050	42.534	0.014	0.014	0.000	0.000	0.000	0.000
352	A	610	HOH	0	0.028	0.010	42.017	0.020	0.020	0.000	0.000	0.000	0.000
353	A	613	HOH	0	0.048	0.029	19.682	0.135	0.135	0.000	0.000	0.000	0.000
354	A	615	HOH	0	-0.014	-0.014	20.365	0.134	0.134	0.000	0.000	0.000	0.000
355	A	617	HOH	0	-0.078	-0.054	26.463	-0.130	-0.130	0.000	0.000	0.000	0.000
356	A	620	HOH	0	-0.001	-0.007	22.262	0.205	0.205	0.000	0.000	0.000	0.000
357	A	627	HOH	0	-0.009	-0.008	25.327	0.123	0.123	0.000	0.000	0.000	0.000
358	A	628	HOH	0	-0.020	-0.015	41.655	0.009	0.009	0.000	0.000	0.000	0.000
359	A	630	HOH	0	0.038	0.024	17.900	-0.318	-0.318	0.000	0.000	0.000	0.000
360	A	631	HOH	0	0.003	-0.003	9.974	-0.164	-0.164	0.000	0.000	0.000	0.000
361	A	634	HOH	0	-0.040	-0.041	15.253	-0.105	-0.105	0.000	0.000	0.000	0.000
362	A	635	HOH	0	0.001	-0.003	14.964	0.090	0.090	0.000	0.000	0.000	0.000
363	A	638	HOH	0	-0.020	-0.016	25.993	0.174	0.174	0.000	0.000	0.000	0.000
364	A	640	HOH	0	-0.007	-0.018	24.014	-0.042	-0.042	0.000	0.000	0.000	0.000
365	A	647	HOH	0	-0.002	-0.007	27.290	-0.024	-0.024	0.000	0.000	0.000	0.000
366	A	648	HOH	0	0.005	-0.003	39.143	0.089	0.089	0.000	0.000	0.000	0.000
367	A	650	HOH	0	0.016	0.013	18.498	0.330	0.330	0.000	0.000	0.000	0.000
368	A	651	HOH	0	-0.034	-0.027	40.282	0.053	0.053	0.000	0.000	0.000	0.000
369	A	652	HOH	0	-0.040	-0.032	36.317	0.033	0.033	0.000	0.000	0.000	0.000
370	A	656	HOH	0	-0.015	-0.014	45.874	0.003	0.003	0.000	0.000	0.000	0.000
371	A	659	HOH	0	0.009	0.004	21.025	0.197	0.197	0.000	0.000	0.000	0.000
372	A	665	HOH	0	-0.023	-0.020	20.389	0.166	0.166	0.000	0.000	0.000	0.000
373	A	669	HOH	0	0.013	-0.010	18.224	0.278	0.278	0.000	0.000	0.000	0.000
374	A	673	HOH	0	0.016	0.006	13.442	-0.533	-0.533	0.000	0.000	0.000	0.000
375	A	679	HOH	0	-0.008	-0.008	2.764	-8.332	-6.417	1.251	-1.280	-1.886	0.002
376	A	680	HOH	0	0.001	-0.032	6.946	0.320	0.320	0.000	0.000	0.000	0.000
377	A	681	HOH	0	0.010	0.009	9.048	0.236	0.236	0.000	0.000	0.000	0.000
378	A	683	HOH	0	-0.017	-0.012	22.685	-0.108	-0.108	0.000	0.000	0.000	0.000
379	A	684	HOH	0	0.031	0.017	42.363	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	685	HOH	0	-0.001	-0.020	10.832	0.139	0.139	0.000	0.000	0.000	0.000
381	A	691	HOH	0	0.031	0.008	27.344	0.177	0.177	0.000	0.000	0.000	0.000
382	A	694	HOH	0	0.020	0.001	42.273	-0.033	-0.033	0.000	0.000	0.000	0.000
383	A	697	HOH	0	-0.009	-0.015	12.770	-0.160	-0.160	0.000	0.000	0.000	0.000
384	A	700	HOH	0	0.023	0.014	14.553	-0.562	-0.562	0.000	0.000	0.000	0.000
385	A	702	HOH	0	0.011	-0.004	29.681	-0.061	-0.061	0.000	0.000	0.000	0.000
386	A	706	HOH	0	-0.027	-0.025	19.648	0.097	0.097	0.000	0.000	0.000	0.000
387	A	709	HOH	0	0.003	-0.009	11.056	-0.736	-0.736	0.000	0.000	0.000	0.000
388	A	715	HOH	0	-0.022	-0.031	42.268	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	719	HOH	0	-0.028	-0.032	20.019	-0.180	-0.180	0.000	0.000	0.000	0.000
390	A	722	HOH	0	-0.038	-0.041	23.624	-0.219	-0.219	0.000	0.000	0.000	0.000
391	A	724	HOH	0	0.003	-0.001	25.474	0.153	0.153	0.000	0.000	0.000	0.000
392	A	725	HOH	0	-0.049	-0.047	14.283	-0.145	-0.145	0.000	0.000	0.000	0.000
393	A	729	HOH	0	-0.020	-0.026	17.142	-0.286	-0.286	0.000	0.000	0.000	0.000
394	A	734	HOH	0	-0.082	-0.068	4.023	-1.930	-1.732	0.001	-0.085	-0.113	0.000
395	A	737	HOH	0	0.025	0.026	34.356	-0.051	-0.051	0.000	0.000	0.000	0.000
396	A	741	HOH	0	0.021	0.015	41.425	-0.076	-0.076	0.000	0.000	0.000	0.000
397	A	748	HOH	0	0.002	-0.016	2.297	-14.339	-14.616	4.569	-1.637	-2.655	-0.029
398	A	750	HOH	0	-0.051	-0.039	31.167	0.026	0.026	0.000	0.000	0.000	0.000
399	A	763	HOH	0	-0.050	-0.041	25.387	0.134	0.134	0.000	0.000	0.000	0.000
400	A	765	HOH	0	-0.039	-0.027	13.585	0.473	0.473	0.000	0.000	0.000	0.000
401	A	766	HOH	0	-0.047	-0.042	27.743	0.159	0.159	0.000	0.000	0.000	0.000
402	A	769	HOH	0	0.005	0.000	15.223	-0.346	-0.346	0.000	0.000	0.000	0.000
403	A	771	HOH	0	-0.043	-0.029	26.128	0.034	0.034	0.000	0.000	0.000	0.000
404	A	772	HOH	0	-0.017	-0.018	20.753	0.177	0.177	0.000	0.000	0.000	0.000
405	A	776	HOH	0	0.036	0.023	1.987	-19.407	-20.473	8.199	-2.950	-4.182	-0.037
406	A	777	HOH	0	-0.003	-0.013	20.678	-0.269	-0.269	0.000	0.000	0.000	0.000
407	A	782	HOH	0	-0.017	-0.011	17.212	0.092	0.092	0.000	0.000	0.000	0.000
408	A	787	HOH	0	-0.019	-0.026	19.069	0.126	0.126	0.000	0.000	0.000	0.000
409	A	788	HOH	0	-0.003	0.003	12.435	0.067	0.067	0.000	0.000	0.000	0.000
410	A	791	HOH	0	-0.015	-0.006	3.863	-6.139	-5.874	0.002	-0.128	-0.139	-0.001
411	A	792	HOH	0	-0.007	-0.005	9.977	0.104	0.104	0.000	0.000	0.000	0.000
412	A	794	HOH	0	-0.036	-0.026	11.072	0.539	0.539	0.000	0.000	0.000	0.000
413	A	798	HOH	0	0.024	0.013	20.494	-0.114	-0.114	0.000	0.000	0.000	0.000
414	A	803	HOH	0	-0.004	-0.005	44.230	0.004	0.004	0.000	0.000	0.000	0.000
415	A	806	HOH	0	-0.041	-0.036	26.858	0.153	0.153	0.000	0.000	0.000	0.000
416	A	807	HOH	0	-0.014	-0.015	22.086	0.134	0.134	0.000	0.000	0.000	0.000
417	A	808	HOH	0	-0.013	-0.018	35.845	-0.046	-0.046	0.000	0.000	0.000	0.000
418	A	810	HOH	0	0.013	0.003	14.921	0.326	0.326	0.000	0.000	0.000	0.000
419	A	816	HOH	0	-0.035	-0.036	42.062	0.043	0.043	0.000	0.000	0.000	0.000
420	A	817	HOH	0	-0.018	-0.022	45.018	-0.014	-0.014	0.000	0.000	0.000	0.000
421	A	821	HOH	0	-0.011	-0.017	29.225	0.099	0.099	0.000	0.000	0.000	0.000
422	A	826	HOH	0	0.012	0.004	41.242	0.016	0.016	0.000	0.000	0.000	0.000
423	A	830	HOH	0	-0.031	-0.026	10.108	0.471	0.471	0.000	0.000	0.000	0.000
424	A	831	HOH	0	0.008	0.004	25.342	0.101	0.101	0.000	0.000	0.000	0.000
425	A	835	HOH	0	0.003	0.004	43.155	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T4Y )