FMO DATABASE

FMODB ID: JM959

Calculation Name: 5RFO-A-Xray143

Preferred Name:

Target Type:

Ligand Name: 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one

ligand 3-letter code: T7S

PDB ID: 5RFO

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	385
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4672634.486548
FMO2-HF: Nuclear repulsion	4544651.700882
FMO2-HF: Total energy	-127982.785666
FMO2-MP2: Total energy	-128342.447541

3D Structure

Snapshot

Ligand structure

T7S

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.
-45.7406	-30.3449	19.3951	-8.9596	-25.8312	-0.0057

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T7S )

Summations of interaction energy for fragment #305(A:404:T7S )

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.
-50.718	-33.722	21.122	-10.436	-27.677	-0.015

Interaction energy analysis for fragmet #305(A:404:T7S )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.062 / q_NPA : -0.094

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	0.847	0.912	36.601	-0.237	-0.237	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.056	0.042	33.475	0.015	0.015	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.040	0.016	28.213	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.910	0.938	26.230	-0.433	-0.433	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.882	0.956	20.951	-0.346	-0.346	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.036	-0.002	22.764	0.048	0.048	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.025	18.755	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.010	-0.014	20.390	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.026	0.007	20.589	0.078	0.078	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.009	17.668	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.038	19.154	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.869	0.924	20.625	-0.357	-0.357	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.015	0.022	15.172	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.808	-0.893	16.050	1.151	1.151	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.041	-0.006	16.687	0.093	0.093	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.048	-0.009	16.779	-0.124	-0.124	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.023	0.034	10.441	-0.122	-0.122	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.006	0.015	12.332	-0.131	-0.131	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.006	0.013	8.703	0.685	0.685	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.018	8.177	-0.632	-0.632	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.041	0.016	7.235	0.646	0.646	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.073	-0.021	7.699	-0.160	-0.160	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.006	0.007	6.888	-0.588	-0.588	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.015	-0.006	4.332	0.230	0.365	-0.001	-0.011	-0.122	0.000
25	A	25	THR	0	-0.047	0.002	2.755	-2.422	0.043	0.690	-0.814	-2.341	-0.008
26	A	26	THR	0	0.006	-0.011	3.956	-0.283	0.006	-0.001	-0.032	-0.256	0.000
27	A	27	LEU	0	-0.053	-0.026	2.461	-0.176	2.281	0.895	-0.861	-2.490	-0.003
28	A	28	ASN	0	-0.067	-0.038	4.329	-3.634	-3.403	0.000	-0.036	-0.196	0.000
29	A	29	GLY	0	0.034	0.011	7.476	-0.590	-0.590	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.004	10.662	0.185	0.185	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.012	-0.006	13.669	-0.156	-0.156	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.006	16.915	0.051	0.051	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.767	-0.878	19.983	0.100	0.100	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.871	-0.918	21.850	0.096	0.096	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.001	0.001	17.697	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.004	-0.007	12.965	0.102	0.102	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.020	-0.001	13.708	-0.219	-0.219	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.025	0.009	8.313	0.411	0.411	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.057	0.038	5.875	-0.211	-0.211	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.839	0.892	7.599	2.420	2.420	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.006	-0.013	2.132	-2.123	-0.657	3.614	-1.278	-3.801	0.002
42	A	42	VAL	0	-0.020	-0.013	4.490	-2.217	-1.892	-0.001	-0.014	-0.309	0.000
43	A	43	ILE	0	-0.058	-0.036	5.540	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.061	-0.014	3.260	0.827	1.276	0.026	-0.080	-0.394	0.000
45	A	45	THR	0	-0.050	-0.050	2.805	-1.756	-0.455	0.299	-0.541	-1.059	-0.003
46	A	46	SER	0	0.004	-0.005	2.999	-3.768	-2.289	0.427	-0.600	-1.305	-0.007
47	A	47	GLU	-1	-0.904	-0.944	3.959	-2.664	-2.577	0.000	0.020	-0.107	0.000
48	A	48	ASP	-1	-0.826	-0.912	6.454	-4.166	-4.166	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.001	0.010	2.569	-1.943	-0.809	1.519	-0.441	-2.212	0.000
50	A	50	LEU	0	0.046	0.029	6.104	0.247	0.247	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.104	-0.067	9.430	0.495	0.495	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.027	0.044	7.698	0.406	0.406	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.016	0.010	9.911	0.146	0.146	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	-0.032	7.723	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.838	-0.932	12.078	-1.108	-1.108	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.841	-0.921	14.345	-1.195	-1.195	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.032	-0.020	7.794	0.126	0.126	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.000	-0.009	11.762	0.082	0.082	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.026	13.407	0.162	0.162	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.791	0.894	12.959	1.326	1.326	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.873	0.962	8.391	2.439	2.439	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.001	-0.004	14.365	0.097	0.097	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.010	0.000	16.155	-0.093	-0.093	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.092	0.063	16.949	0.047	0.047	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.017	-0.005	12.902	0.058	0.058	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.020	0.015	10.781	-0.128	-0.128	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.008	0.012	12.232	0.083	0.083	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.015	0.012	11.957	0.195	0.195	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.038	-0.011	13.251	-0.163	-0.163	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.064	0.038	13.980	0.245	0.245	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.038	0.017	16.151	-0.141	-0.141	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.055	-0.032	16.667	0.147	0.147	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.023	0.003	19.190	-0.092	-0.092	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.005	0.023	15.063	0.181	0.181	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	0.001	17.108	-0.056	-0.056	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.913	0.964	18.554	-0.152	-0.152	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.006	0.013	15.740	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.047	-0.037	19.188	-0.050	-0.050	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	0.001	20.284	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.878	0.936	15.772	0.734	0.734	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.001	0.001	17.283	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.021	0.009	14.132	-0.145	-0.145	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.055	0.042	15.664	0.140	0.140	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.043	-0.023	15.651	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.021	0.014	10.768	-0.145	-0.145	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.023	10.475	-0.326	-0.326	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.039	-0.023	10.220	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.916	0.967	13.245	0.544	0.544	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.006	-0.016	12.054	-0.091	-0.091	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.845	0.939	16.344	0.118	0.118	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.027	0.017	17.965	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.751	-0.831	20.678	0.165	0.165	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.032	-0.011	22.994	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	-0.005	22.563	0.021	0.021	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.013	-0.016	19.502	0.018	0.018	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.006	0.002	22.540	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.891	0.946	20.771	-0.791	-0.791	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.033	0.030	22.135	0.045	0.045	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.036	0.002	21.641	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.906	0.922	24.553	-0.222	-0.222	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.072	-0.058	21.589	0.033	0.033	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.840	0.903	22.761	-0.151	-0.151	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.003	18.682	0.054	0.054	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.015	-0.004	20.084	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.808	0.881	17.217	0.651	0.651	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.053	-0.026	16.999	0.030	0.030	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.056	0.016	20.598	-0.086	-0.086	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.012	0.007	20.641	0.037	0.037	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.029	0.006	21.215	0.018	0.018	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.038	-0.017	21.442	0.041	0.041	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.003	-0.026	19.664	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.003	0.007	12.924	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.037	0.034	16.861	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.007	0.011	10.059	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.006	0.014	12.768	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.062	0.050	9.050	0.205	0.205	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.060	-0.007	8.454	-0.721	-0.721	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.081	0.047	5.836	1.629	1.629	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.018	-0.016	6.987	-0.421	-0.421	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.011	8.625	-0.806	-0.806	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.055	-0.019	10.655	-0.755	-0.755	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.023	11.304	0.478	0.478	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.069	-0.029	11.157	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	-0.001	13.090	-0.262	-0.262	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.032	-0.016	13.647	0.123	0.123	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	-0.003	9.222	-0.218	-0.218	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.008	-0.003	15.775	0.064	0.064	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.026	0.000	13.745	0.066	0.066	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.043	0.019	16.410	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.032	14.283	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.728	0.816	16.532	0.094	0.094	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.020	0.001	18.825	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.031	0.023	17.760	-0.042	-0.042	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.002	-0.029	16.663	-0.113	-0.113	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.018	-0.012	13.442	-0.115	-0.115	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.014	-0.009	10.100	0.122	0.122	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.866	0.927	12.014	-0.118	-0.118	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.009	0.005	9.915	0.084	0.084	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.049	-0.030	9.658	0.082	0.082	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.009	-0.008	4.229	-0.028	0.034	-0.001	-0.013	-0.049	0.000
141	A	141	LEU	0	0.053	0.048	5.541	-0.618	-0.618	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.070	0.028	2.644	-6.881	-2.045	1.710	-2.300	-4.246	-0.005
143	A	143	GLY	0	0.031	0.016	1.939	-7.115	-9.965	9.151	-2.728	-3.573	0.028
144	A	144	SER	0	-0.030	-0.028	2.869	-5.618	-5.279	0.995	0.606	-1.940	0.002
146	A	146	GLY	0	0.046	0.005	3.573	2.217	2.529	0.042	0.455	-0.809	0.001
147	A	147	SER	0	-0.046	-0.023	6.389	-0.550	-0.550	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.033	-0.026	8.273	-0.760	-0.760	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.007	-0.020	11.373	0.160	0.160	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.045	-0.049	13.780	-0.114	-0.114	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.006	-0.012	17.432	0.024	0.024	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.043	-0.002	21.089	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.800	-0.893	23.858	0.141	0.141	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.053	0.030	27.449	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.871	-0.932	27.812	0.261	0.261	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.001	0.018	25.422	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.005	0.009	19.468	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.021	0.023	21.594	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.056	0.023	15.889	0.030	0.030	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.002	0.045	15.971	-0.044	-0.044	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.035	0.015	8.035	-0.183	-0.183	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.017	0.041	8.556	0.245	0.245	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.035	0.019	3.333	-1.529	-1.056	0.028	-0.111	-0.390	0.000
164	A	164	HIS	0	-0.009	-0.022	5.108	-0.627	-0.568	-0.001	-0.025	-0.033	0.000
165	A	165	MET	0	-0.018	0.005	4.005	-5.345	-4.998	0.006	-0.156	-0.196	-0.001
166	A	166	GLU	-1	-0.844	-0.902	5.103	1.676	1.676	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.039	-0.014	6.480	-0.382	-0.382	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.051	0.019	10.058	0.323	0.323	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.016	0.003	12.028	0.165	0.165	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.004	0.011	10.319	0.144	0.144	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.041	-0.005	11.321	0.235	0.235	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.029	-0.030	6.783	-0.295	-0.295	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.050	0.015	8.066	0.248	0.248	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	0.005	7.847	-0.747	-0.747	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.045	-0.012	9.888	0.071	0.071	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.684	-0.816	12.619	-0.421	-0.421	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	-0.021	13.963	-0.122	-0.122	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.904	-0.925	15.961	-0.357	-0.357	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	0.004	13.901	-0.073	-0.073	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.049	-0.035	14.370	-0.159	-0.159	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.039	0.009	8.631	0.067	0.067	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.054	-0.010	13.881	0.196	0.196	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.049	0.006	14.824	-0.144	-0.144	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.068	-0.032	16.899	-0.047	-0.047	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.022	0.006	11.858	-0.070	-0.070	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.030	0.018	12.053	0.088	0.088	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.707	-0.784	7.463	-3.265	-3.265	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.886	0.947	8.682	1.889	1.889	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.008	0.017	5.811	-0.151	-0.151	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.015	-0.006	8.584	0.471	0.471	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.016	0.016	12.388	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.001	0.003	10.351	0.352	0.352	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.020	0.014	14.142	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.038	0.028	15.343	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.043	0.029	17.004	0.051	0.051	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.022	0.003	20.211	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.801	-0.875	19.751	-0.153	-0.153	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.002	-0.004	21.598	0.035	0.035	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.012	-0.024	23.530	0.016	0.016	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.031	-0.005	21.678	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.008	-0.030	26.211	0.034	0.034	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.035	0.015	28.554	0.021	0.021	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.013	0.005	24.085	0.010	0.010	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.000	0.021	28.098	0.026	0.026	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.009	0.010	29.737	0.016	0.016	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.021	29.806	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.016	-0.012	28.761	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.003	-0.002	30.875	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.020	-0.038	34.242	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.020	0.005	31.982	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	0.008	33.910	0.013	0.013	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.023	0.027	35.274	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.003	0.005	36.140	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.098	-0.060	34.708	0.015	0.015	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.031	-0.015	37.640	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.845	-0.919	35.813	0.172	0.172	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.885	0.917	38.447	-0.134	-0.134	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.007	0.001	36.307	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.013	0.011	36.913	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.018	40.414	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.015	-0.007	42.761	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.922	0.951	45.379	-0.047	-0.047	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.037	-0.005	44.901	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	-0.007	44.977	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.046	41.174	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.034	0.027	43.984	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.081	0.034	38.183	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.011	-0.002	39.937	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.803	-0.874	41.216	-0.036	-0.036	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.037	0.020	34.488	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.023	-0.008	36.115	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.046	-0.006	36.623	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.007	36.738	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.026	0.010	33.080	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.035	0.016	32.744	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.893	0.968	32.809	0.038	0.038	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.001	-0.003	31.986	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.017	0.010	27.587	0.021	0.021	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.027	0.028	27.803	0.009	0.009	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.828	-0.871	26.487	-0.207	-0.207	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.027	-0.003	29.329	0.022	0.022	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.000	0.008	32.193	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.012	-0.001	33.579	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.027	-0.015	35.934	0.009	0.009	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.806	-0.881	34.142	-0.081	-0.081	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.022	0.023	30.187	0.021	0.021	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.002	-0.001	34.200	0.015	0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.841	-0.905	37.657	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.052	-0.027	31.384	0.013	0.013	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.037	-0.016	32.959	0.017	0.017	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.065	0.046	36.071	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.048	-0.026	36.868	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.026	0.018	33.284	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.041	-0.020	38.003	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.023	40.861	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.014	38.509	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.071	-0.064	39.381	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.017	42.470	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.031	-0.001	41.410	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.065	0.050	42.100	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.055	0.020	37.722	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.012	-0.008	39.800	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.745	-0.826	42.018	0.023	0.023	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.005	0.024	37.126	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.032	37.608	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.013	0.016	38.680	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.000	-0.022	39.168	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.048	-0.024	32.686	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.880	0.945	36.396	0.018	0.018	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.872	-0.944	38.498	0.016	0.016	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.018	0.000	34.989	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.034	-0.003	32.049	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.048	-0.019	35.581	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.061	-0.027	38.726	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.011	0.015	35.353	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.013	-0.008	31.799	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.019	-0.003	36.318	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.044	0.026	36.076	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.835	0.946	37.026	-0.092	-0.092	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.004	-0.011	32.563	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.015	0.004	32.689	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.023	-0.010	30.911	0.013	0.013	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.048	-0.018	30.096	0.020	0.020	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.011	26.584	0.025	0.025	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.034	0.005	28.926	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.037	-0.011	24.496	-0.024	-0.024	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	-0.016	28.916	0.016	0.016	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.758	-0.830	24.054	0.271	0.271	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.711	-0.817	22.989	0.025	0.025	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.772	-0.861	18.350	0.138	0.138	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.046	-0.010	22.522	0.056	0.056	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.034	0.019	24.254	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.062	0.010	26.842	0.023	0.023	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.012	27.937	0.016	0.016	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.724	-0.802	24.346	0.232	0.232	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	0.003	27.561	0.025	0.025	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.053	0.030	30.624	0.012	0.012	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.893	0.964	25.047	-0.245	-0.245	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.014	-0.019	26.796	0.008	0.008	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.080	-0.046	30.685	0.007	0.007	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.096	-0.055	33.958	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.003	-0.004	32.917	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.078	-0.041	31.007	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.923	-0.953	29.815	0.306	0.306	0.000	0.000	0.000	0.000
306	A	503	HOH	0	-0.015	-0.034	22.562	0.002	0.002	0.000	0.000	0.000	0.000
307	A	509	HOH	0	-0.004	-0.012	27.578	0.005	0.005	0.000	0.000	0.000	0.000
308	A	521	HOH	0	-0.025	-0.020	21.905	0.024	0.024	0.000	0.000	0.000	0.000
309	A	523	HOH	0	-0.068	-0.050	20.182	0.006	0.006	0.000	0.000	0.000	0.000
310	A	524	HOH	0	-0.058	-0.053	32.679	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	532	HOH	0	-0.026	-0.033	38.968	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	533	HOH	0	-0.059	-0.056	21.392	0.008	0.008	0.000	0.000	0.000	0.000
313	A	538	HOH	0	-0.048	-0.047	26.432	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	539	HOH	0	-0.014	-0.014	46.390	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	541	HOH	0	-0.041	-0.033	20.723	0.018	0.018	0.000	0.000	0.000	0.000
316	A	542	HOH	0	-0.020	-0.028	18.475	0.030	0.030	0.000	0.000	0.000	0.000
317	A	546	HOH	0	-0.040	-0.027	18.365	0.015	0.015	0.000	0.000	0.000	0.000
318	A	551	HOH	0	-0.029	-0.030	25.573	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	553	HOH	0	-0.033	-0.033	14.376	-0.072	-0.072	0.000	0.000	0.000	0.000
320	A	558	HOH	0	-0.001	-0.006	17.545	0.012	0.012	0.000	0.000	0.000	0.000
321	A	561	HOH	0	-0.021	-0.016	27.377	0.009	0.009	0.000	0.000	0.000	0.000
322	A	564	HOH	0	-0.013	-0.019	36.608	0.001	0.001	0.000	0.000	0.000	0.000
323	A	570	HOH	0	-0.019	-0.027	12.725	-0.078	-0.078	0.000	0.000	0.000	0.000
324	A	574	HOH	0	-0.047	-0.047	24.444	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	575	HOH	0	-0.039	-0.046	16.108	0.000	0.000	0.000	0.000	0.000	0.000
326	A	578	HOH	0	0.027	0.015	44.248	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	579	HOH	0	-0.016	-0.021	22.315	0.005	0.005	0.000	0.000	0.000	0.000
328	A	580	HOH	0	-0.046	-0.040	45.947	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	584	HOH	0	-0.004	-0.019	14.088	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	585	HOH	0	0.013	0.006	16.520	0.025	0.025	0.000	0.000	0.000	0.000
331	A	588	HOH	0	-0.008	0.001	36.402	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	592	HOH	0	-0.024	-0.035	22.775	0.021	0.021	0.000	0.000	0.000	0.000
333	A	597	HOH	0	0.022	-0.001	20.684	0.010	0.010	0.000	0.000	0.000	0.000
334	A	598	HOH	0	-0.011	-0.015	13.952	0.104	0.104	0.000	0.000	0.000	0.000
335	A	599	HOH	0	-0.026	-0.046	26.694	0.008	0.008	0.000	0.000	0.000	0.000
336	A	600	HOH	0	-0.029	-0.032	46.304	0.001	0.001	0.000	0.000	0.000	0.000
337	A	606	HOH	0	-0.020	-0.034	2.451	-5.136	-3.536	1.725	-1.476	-1.849	-0.021
338	A	608	HOH	0	-0.021	-0.032	19.140	0.024	0.024	0.000	0.000	0.000	0.000
339	A	610	HOH	0	-0.026	-0.020	21.906	-0.020	-0.020	0.000	0.000	0.000	0.000
340	A	615	HOH	0	-0.004	-0.023	11.187	-0.073	-0.073	0.000	0.000	0.000	0.000
341	A	618	HOH	0	0.050	0.027	25.750	0.014	0.014	0.000	0.000	0.000	0.000
342	A	619	HOH	0	0.010	-0.010	18.930	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	620	HOH	0	-0.005	-0.011	23.188	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	621	HOH	0	-0.021	-0.014	25.645	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	622	HOH	0	0.021	0.005	42.580	0.003	0.003	0.000	0.000	0.000	0.000
346	A	623	HOH	0	-0.023	-0.020	30.785	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	627	HOH	0	-0.013	-0.015	25.339	0.004	0.004	0.000	0.000	0.000	0.000
348	A	629	HOH	0	-0.015	-0.024	16.821	0.040	0.040	0.000	0.000	0.000	0.000
349	A	631	HOH	0	-0.024	-0.023	19.865	0.010	0.010	0.000	0.000	0.000	0.000
350	A	632	HOH	0	-0.040	-0.037	14.788	-0.014	-0.014	0.000	0.000	0.000	0.000
351	A	633	HOH	0	-0.022	-0.015	11.406	0.130	0.130	0.000	0.000	0.000	0.000
352	A	634	HOH	0	-0.012	-0.008	40.569	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	635	HOH	0	0.054	0.039	23.598	-0.015	-0.015	0.000	0.000	0.000	0.000
354	A	638	HOH	0	-0.028	-0.014	40.866	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	640	HOH	0	0.000	-0.015	43.918	0.002	0.002	0.000	0.000	0.000	0.000
356	A	644	HOH	0	-0.049	-0.036	19.217	0.017	0.017	0.000	0.000	0.000	0.000
357	A	647	HOH	0	-0.019	-0.030	17.927	-0.024	-0.024	0.000	0.000	0.000	0.000
358	A	648	HOH	0	-0.030	-0.029	7.614	-0.049	-0.049	0.000	0.000	0.000	0.000
359	A	650	HOH	0	-0.012	-0.018	11.789	0.059	0.059	0.000	0.000	0.000	0.000
360	A	653	HOH	0	-0.010	-0.016	26.059	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	654	HOH	0	-0.011	-0.008	41.081	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	657	HOH	0	-0.023	-0.024	17.496	0.047	0.047	0.000	0.000	0.000	0.000
363	A	662	HOH	0	-0.006	-0.008	9.915	-0.146	-0.146	0.000	0.000	0.000	0.000
364	A	663	HOH	0	-0.017	-0.011	33.804	0.005	0.005	0.000	0.000	0.000	0.000
365	A	670	HOH	0	0.025	0.010	15.598	0.033	0.033	0.000	0.000	0.000	0.000
366	A	673	HOH	0	-0.007	-0.001	19.649	-0.034	-0.034	0.000	0.000	0.000	0.000
367	A	679	HOH	0	-0.032	-0.032	38.443	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	691	HOH	0	-0.011	-0.053	12.000	0.080	0.080	0.000	0.000	0.000	0.000
369	A	692	HOH	0	0.004	-0.005	28.469	0.011	0.011	0.000	0.000	0.000	0.000
370	A	698	HOH	0	0.005	-0.011	16.313	0.011	0.011	0.000	0.000	0.000	0.000
371	A	706	HOH	0	-0.029	-0.029	39.824	0.003	0.003	0.000	0.000	0.000	0.000
372	A	709	HOH	0	0.031	0.017	43.073	0.002	0.002	0.000	0.000	0.000	0.000
373	A	711	HOH	0	0.007	0.004	20.743	0.030	0.030	0.000	0.000	0.000	0.000
374	A	724	HOH	0	-0.003	-0.005	27.092	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	743	HOH	0	-0.006	0.003	18.823	-0.029	-0.029	0.000	0.000	0.000	0.000
376	A	748	HOH	0	-0.020	-0.016	21.491	0.027	0.027	0.000	0.000	0.000	0.000
377	A	752	HOH	0	-0.055	-0.043	24.330	-0.016	-0.016	0.000	0.000	0.000	0.000
378	A	760	HOH	0	0.049	0.025	21.665	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	772	HOH	0	-0.046	-0.031	26.252	0.008	0.008	0.000	0.000	0.000	0.000
380	A	779	HOH	0	-0.016	-0.017	21.500	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	782	HOH	0	-0.027	-0.033	26.818	0.013	0.013	0.000	0.000	0.000	0.000
382	A	796	HOH	0	-0.021	-0.017	21.972	0.022	0.022	0.000	0.000	0.000	0.000
383	A	801	HOH	0	0.009	0.003	20.524	-0.029	-0.029	0.000	0.000	0.000	0.000
384	A	810	HOH	0	-0.043	-0.036	27.298	0.001	0.001	0.000	0.000	0.000	0.000
385	A	811	HOH	0	-0.023	-0.016	22.023	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T7S )