FMO DATABASE

FMODB ID: Q8G2Y

Calculation Name: 5REX-A-Xray143

Preferred Name:

Target Type:

Ligand Name: 1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one

ligand 3-letter code: T4V

PDB ID: 5REX

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	392
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4696825.07752
FMO2-HF: Nuclear repulsion	4568234.445269
FMO2-HF: Total energy	-128590.632251
FMO2-MP2: Total energy	-128952.08252

3D Structure

Snapshot

Ligand structure

T4V

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.
-169.8825	-141.5185	35.1406	-18.3749	-45.1297	0.0726

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T4V )

Summations of interaction energy for fragment #305(A:404:T4V )

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.
-171.794	-143.383	35.142	-18.379	-45.172	-0.07

Interaction energy analysis for fragmet #305(A:404:T4V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.811 / q_NPA : 0.801

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	0.838	0.908	37.247	7.895	7.895	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.057	0.045	34.582	-0.045	-0.045	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.035	0.007	28.629	0.039	0.039	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.958	0.968	27.144	10.118	10.118	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.858	0.932	21.063	13.051	13.051	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.032	0.000	23.532	-0.118	-0.118	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.019	19.854	-0.215	-0.215	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.002	-0.016	21.241	0.575	0.575	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.034	0.013	21.637	-0.341	-0.341	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.032	-0.006	18.218	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.034	19.593	-0.357	-0.357	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.880	0.925	21.306	10.488	10.488	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.027	0.025	15.638	-0.055	-0.055	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.742	-0.832	16.856	-13.442	-13.442	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.033	-0.002	17.658	-0.252	-0.252	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.051	-0.010	17.289	0.502	0.502	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.029	0.037	11.077	-0.549	-0.549	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.002	0.015	13.324	0.952	0.952	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.027	-0.005	10.771	-1.852	-1.852	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.009	-0.011	10.089	1.315	1.315	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.048	0.034	9.546	-2.440	-2.440	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.041	0.000	9.761	2.190	2.190	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.005	0.002	9.717	-1.831	-1.831	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.004	8.850	1.636	1.636	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.051	-0.004	4.184	-1.607	-1.450	-0.001	-0.012	-0.145	0.000
26	A	26	THR	0	-0.019	-0.025	6.685	2.183	2.183	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.066	-0.028	3.837	-3.043	-2.478	0.000	-0.057	-0.508	0.000
28	A	28	ASN	0	-0.042	-0.025	6.008	4.075	4.075	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.032	0.008	8.347	-2.172	-2.172	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.009	11.280	0.932	0.932	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.019	-0.015	14.120	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.004	0.001	17.554	0.504	0.504	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.768	-0.864	20.237	-12.059	-12.059	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.849	-0.896	22.530	-12.092	-12.092	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.008	0.007	17.545	-0.147	-0.147	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.010	13.757	0.032	0.032	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.012	-0.007	13.153	-0.393	-0.393	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.007	-0.001	8.944	0.556	0.556	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.043	0.025	4.753	1.305	1.434	-0.001	-0.009	-0.119	0.000
40	A	40	ARG	1	0.852	0.893	7.061	27.648	27.648	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.066	-0.031	2.318	-21.827	-17.896	11.043	-4.860	-10.114	-0.046
42	A	42	VAL	0	0.009	0.000	4.510	-4.380	-4.099	-0.001	-0.026	-0.254	0.000
43	A	43	ILE	0	-0.041	-0.027	6.631	2.428	2.428	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.081	-0.027	4.751	4.083	4.231	-0.001	-0.005	-0.142	0.000
45	A	45	THR	0	0.025	0.004	6.177	-2.452	-2.452	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.016	-0.045	4.296	-2.694	-2.436	-0.001	-0.036	-0.222	0.000
47	A	47	GLU	-1	-0.876	-0.935	5.196	-29.315	-29.231	-0.001	-0.001	-0.080	0.000
48	A	48	ASP	-1	-0.792	-0.878	7.214	-26.071	-26.071	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.041	-0.010	2.561	-7.323	-4.362	6.772	-1.603	-8.129	0.007
50	A	50	LEU	0	0.022	0.029	5.716	0.082	0.311	-0.001	-0.004	-0.223	0.000
51	A	51	ASN	0	-0.083	-0.058	7.684	1.587	1.587	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.021	0.049	6.434	2.100	2.100	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.028	0.024	9.775	0.322	0.322	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.051	-0.031	4.632	-0.673	-0.479	-0.001	-0.007	-0.187	0.000
55	A	55	GLU	-1	-0.854	-0.919	11.301	-17.134	-17.134	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.841	-0.926	15.031	-15.321	-15.321	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.047	-0.027	9.555	0.637	0.637	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.001	-0.002	13.034	0.204	0.204	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.014	0.030	14.613	0.789	0.789	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.802	0.908	15.933	16.363	16.363	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.877	0.974	11.182	23.448	23.448	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.044	0.028	16.739	0.955	0.955	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.013	0.027	18.213	-1.187	-1.187	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.041	0.033	18.957	-0.337	-0.337	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.053	-0.032	15.682	0.249	0.249	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.035	0.023	11.937	-1.408	-1.408	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.007	0.018	14.530	1.275	1.275	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.033	0.024	14.284	-1.379	-1.379	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.023	-0.005	15.152	0.908	0.908	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.064	0.041	15.627	-0.800	-0.800	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.032	0.018	17.552	0.753	0.753	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.030	-0.025	18.172	-0.592	-0.592	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	0.004	20.765	0.396	0.396	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.043	-0.026	17.371	-0.266	-0.266	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.004	0.000	18.667	0.606	0.606	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.889	0.950	20.725	10.607	10.607	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.013	0.010	17.715	0.149	0.149	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.032	-0.030	21.110	0.271	0.271	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.005	0.005	21.726	0.571	0.571	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.018	0.004	16.586	-0.815	-0.815	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.004	0.025	17.008	0.689	0.689	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.019	0.012	11.888	-2.071	-2.071	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.045	0.032	13.893	1.287	1.287	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.038	-0.025	12.259	-0.680	-0.680	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.011	0.011	7.102	-0.375	-0.375	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.000	0.007	8.269	-3.470	-3.470	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.026	-0.014	10.569	1.335	1.335	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.873	0.947	12.623	15.240	15.240	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.013	-0.020	13.522	0.539	0.539	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.842	0.916	17.390	12.171	12.171	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.022	0.012	19.575	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.771	-0.853	22.289	-11.018	-11.018	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.001	24.332	0.640	0.640	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.046	0.006	23.745	-0.540	-0.540	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.006	-0.014	20.288	0.729	0.729	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.009	0.005	23.306	0.212	0.212	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.874	0.933	21.905	12.259	12.259	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.028	0.017	22.746	-0.514	-0.514	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.058	-0.007	22.130	0.498	0.498	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.907	0.925	24.657	9.207	9.207	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.101	-0.073	20.884	-0.412	-0.412	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.924	0.958	22.305	11.188	11.188	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.008	0.004	17.974	-0.504	-0.504	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.002	19.386	0.577	0.577	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.902	14.000	16.833	16.833	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.039	-0.013	16.304	0.835	0.835	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.059	0.031	19.276	-0.793	-0.793	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.030	0.009	19.474	-0.189	-0.189	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.011	-0.005	20.321	0.693	0.693	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.027	-0.014	21.032	0.610	0.610	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.015	-0.037	19.482	-0.718	-0.718	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.025	-0.007	12.963	0.212	0.212	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.026	0.028	17.501	0.035	0.035	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.011	0.013	11.141	-0.412	-0.412	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.015	13.557	0.858	0.858	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.048	9.884	-1.123	-1.123	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.055	-0.015	8.894	1.982	1.982	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.067	0.036	6.262	-2.326	-2.326	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.012	-0.010	8.151	0.859	0.859	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.057	0.025	9.775	1.108	1.108	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.055	-0.019	11.704	1.454	1.454	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.011	-0.021	12.180	-0.856	-0.856	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.057	-0.015	11.720	0.277	0.277	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.015	-0.004	13.792	0.861	0.861	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.014	14.428	-0.835	-0.835	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.005	-0.002	10.592	0.554	0.554	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.007	0.003	16.701	-0.762	-0.762	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.013	0.012	14.098	-0.527	-0.527	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.046	0.020	16.637	0.859	0.859	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.028	0.023	13.239	-1.261	-1.261	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.727	0.823	15.801	15.861	15.861	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.029	0.008	17.859	-0.479	-0.479	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.048	0.007	15.927	-0.447	-0.447	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.005	-0.020	13.916	-1.055	-1.055	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.017	-0.010	11.369	-1.635	-1.635	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	-0.005	9.996	1.643	1.643	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.881	0.932	11.471	14.049	14.049	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.019	0.004	10.278	1.211	1.211	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.045	-0.027	10.826	0.335	0.335	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.006	-0.005	5.608	0.829	0.829	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.053	0.048	6.589	-2.024	-2.024	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.044	0.008	2.515	-12.777	-10.511	1.132	-1.174	-2.224	-0.009
143	A	143	GLY	0	0.043	0.025	2.566	-0.906	1.012	0.628	-1.027	-1.518	0.014
144	A	144	SER	0	-0.013	-0.017	3.467	-0.488	0.205	0.046	-0.220	-0.520	0.001
146	A	146	GLY	0	0.077	0.026	3.910	-0.686	2.758	0.008	-2.005	-1.447	-0.005
147	A	147	SER	0	-0.028	-0.023	6.822	3.293	3.293	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.027	-0.022	8.796	-1.762	-1.762	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.031	-0.032	11.612	0.567	0.567	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.040	14.076	0.230	0.230	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.021	-0.002	17.702	0.490	0.490	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.036	-0.011	21.365	-0.191	-0.191	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.874	-0.937	24.262	-10.109	-10.109	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.076	0.044	27.720	0.142	0.142	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.891	-0.942	28.327	-9.692	-9.692	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.012	0.021	25.083	-0.196	-0.196	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.001	-0.001	19.896	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.021	-0.005	21.353	0.031	0.031	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.045	0.011	15.883	-0.273	-0.273	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.019	15.746	0.403	0.403	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.046	0.001	7.365	0.061	0.061	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.040	0.051	7.565	0.402	0.402	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.026	0.015	4.151	-0.953	-0.228	0.002	-0.294	-0.433	-0.001
164	A	164	HIS	0	0.002	-0.009	3.462	-7.443	-6.807	0.028	-0.132	-0.531	0.000
165	A	165	MET	0	-0.067	-0.021	2.452	-24.218	-20.982	9.199	-4.703	-7.732	-0.028
166	A	166	GLU	-1	-0.857	-0.914	3.798	-30.144	-29.559	0.003	-0.108	-0.480	0.000
167	A	167	LEU	0	-0.018	-0.008	4.787	-3.110	-2.840	-0.001	-0.008	-0.260	0.000
168	A	168	PRO	0	0.025	0.000	5.251	1.372	1.372	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.002	0.012	7.835	1.275	1.275	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.000	0.008	9.158	1.646	1.646	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.028	0.002	10.153	1.156	1.156	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.041	-0.024	6.137	-1.708	-1.708	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.044	0.020	6.719	3.133	3.133	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.025	-0.008	6.295	-5.512	-5.512	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.040	-0.008	8.007	1.050	1.050	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.696	-0.822	10.538	-18.073	-18.073	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.006	-0.014	12.852	-1.528	-1.528	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.906	-0.917	14.632	-14.226	-14.226	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.009	0.012	11.384	0.159	0.159	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.019	-0.017	10.727	-0.565	-0.565	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.010	0.000	4.222	-0.531	-0.410	-0.001	-0.011	-0.109	0.000
182	A	182	TYR	0	-0.050	-0.001	10.338	2.672	2.672	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.056	0.018	11.254	-1.593	-1.593	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.039	-0.009	11.652	-0.209	-0.209	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.022	-0.001	6.942	-0.368	-0.368	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.072	0.033	6.004	1.402	1.402	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.719	-0.795	2.382	-39.310	-38.415	0.789	-0.626	-1.059	-0.001
188	A	188	ARG	1	0.886	0.941	3.167	25.657	26.422	0.169	0.234	-1.168	-0.001
189	A	189	GLN	0	-0.026	-0.011	2.284	-11.453	-7.412	5.255	-2.417	-6.879	-0.003
190	A	190	THR	0	-0.016	-0.013	3.444	4.492	4.156	0.080	0.746	-0.490	0.002
191	A	191	ALA	0	0.002	0.002	5.480	-1.997	-1.997	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.019	-0.004	4.205	2.756	2.924	-0.001	-0.010	-0.157	0.000
193	A	193	ALA	0	-0.001	0.011	8.372	-1.130	-1.130	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.039	0.017	11.218	0.125	0.125	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.009	0.007	12.954	0.741	0.741	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.020	-0.005	16.545	-0.488	-0.488	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.824	-0.887	18.028	-15.614	-15.614	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.020	-0.029	19.788	0.190	0.190	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.007	22.569	-0.444	-0.444	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	0.000	20.976	0.400	0.400	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.012	-0.027	25.502	0.109	0.109	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.010	27.972	0.259	0.259	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.006	-0.014	23.784	0.596	0.596	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.011	0.023	27.735	0.193	0.193	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.010	0.001	29.514	0.250	0.250	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.030	0.024	29.751	0.298	0.298	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.005	-0.003	28.867	0.245	0.245	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.004	-0.001	30.981	0.183	0.183	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.002	-0.030	34.356	0.175	0.175	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.017	0.005	32.303	0.229	0.229	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.014	0.005	34.272	0.166	0.166	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.008	0.013	35.607	0.211	0.211	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.009	-0.003	36.446	0.250	0.250	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.097	-0.062	35.088	0.203	0.203	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.024	-0.005	38.168	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.762	-0.833	36.408	-7.989	-7.989	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.877	0.915	38.807	6.972	6.972	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.024	-0.005	36.732	0.179	0.179	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.003	0.001	37.208	0.112	0.112	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.000	0.021	40.485	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.011	0.012	42.696	0.206	0.206	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.943	0.965	45.231	6.006	6.006	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.047	-0.008	44.747	0.165	0.165	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.075	0.012	44.670	-0.105	-0.105	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.043	-0.038	40.788	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.022	0.023	43.019	0.044	0.044	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.066	0.035	37.248	-0.119	-0.119	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.024	-0.019	38.454	-0.077	-0.077	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.794	-0.866	39.073	-7.444	-7.444	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.022	0.003	33.819	-0.122	-0.122	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.021	-0.014	34.676	-0.356	-0.356	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.048	-0.008	34.576	-0.236	-0.236	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.023	-0.013	35.674	-0.120	-0.120	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.024	0.008	31.787	-0.190	-0.190	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.010	30.764	-0.416	-0.416	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.847	0.938	30.437	8.396	8.396	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.004	-0.003	30.347	0.042	0.042	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.041	-0.011	25.289	-0.354	-0.354	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.030	0.006	26.313	-0.366	-0.366	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.867	-0.905	24.318	-11.833	-11.833	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.010	0.007	27.877	0.368	0.368	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.011	-0.003	30.834	-0.183	-0.183	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.032	-0.001	32.265	0.275	0.275	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.025	34.899	0.043	0.043	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.832	-0.902	33.245	-8.782	-8.782	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.014	0.006	29.112	0.206	0.206	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.013	-0.007	33.406	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.816	-0.887	36.978	-7.653	-7.653	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.071	-0.035	30.819	0.064	0.064	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.021	-0.004	32.703	-0.056	-0.056	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.035	35.753	0.150	0.150	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.006	-0.003	36.844	0.185	0.185	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.048	0.031	33.186	0.117	0.117	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.063	-0.034	37.887	0.190	0.190	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.009	-0.020	40.649	0.152	0.152	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.038	-0.006	38.970	0.032	0.032	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.058	-0.047	39.556	0.107	0.107	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.002	0.012	42.550	0.133	0.133	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.023	0.003	41.487	0.121	0.121	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.070	0.053	41.935	-0.186	-0.186	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.021	37.354	-0.072	-0.072	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.017	-0.011	39.347	-0.164	-0.164	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.792	-0.871	41.578	-6.823	-6.823	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.004	0.024	36.987	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.065	-0.033	37.259	-0.220	-0.220	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.005	0.011	38.334	-0.118	-0.118	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.001	-0.021	39.075	0.069	0.069	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.042	-0.014	32.412	-0.057	-0.057	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.873	0.916	36.124	7.155	7.155	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.839	-0.900	38.068	-7.341	-7.341	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.002	0.005	34.964	-0.038	-0.038	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.043	-0.001	31.669	-0.136	-0.136	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.047	-0.022	35.143	0.042	0.042	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.082	-0.040	38.242	0.161	0.161	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.001	0.013	35.241	0.042	0.042	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.017	-0.013	32.381	0.262	0.262	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.045	-0.022	36.521	0.254	0.254	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.033	0.020	36.336	0.177	0.177	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.869	0.962	37.211	7.572	7.572	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.012	-0.003	33.435	-0.175	-0.175	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.041	-0.006	33.173	0.308	0.308	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.020	-0.011	31.529	-0.287	-0.287	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.040	-0.016	30.855	-0.288	-0.288	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.019	-0.019	27.192	-0.235	-0.235	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.029	-0.001	29.495	0.355	0.355	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.051	-0.015	24.619	0.110	0.110	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	-0.011	28.823	0.130	0.130	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.772	-0.816	24.466	-12.188	-12.188	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.724	-0.811	22.734	-12.641	-12.641	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.739	-0.834	18.451	-15.816	-15.816	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.028	-0.006	22.562	-0.205	-0.205	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.029	0.023	24.183	0.370	0.370	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.047	0.005	26.850	0.181	0.181	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.011	28.007	0.210	0.210	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.739	-0.814	24.532	-11.635	-11.635	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.006	0.003	27.844	0.136	0.136	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.049	0.025	30.938	0.201	0.201	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.905	0.983	25.122	11.082	11.082	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.022	-0.007	27.589	0.347	0.347	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.096	-0.048	31.376	0.166	0.166	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.069	-0.063	34.523	0.260	0.260	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.042	-0.007	33.849	0.180	0.180	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.055	-0.028	31.363	0.067	0.067	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.932	-0.955	30.506	-9.562	-9.562	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.003	-0.032	22.797	-0.040	-0.040	0.000	0.000	0.000	0.000
307	A	511	HOH	0	0.024	0.000	23.279	0.011	0.011	0.000	0.000	0.000	0.000
308	A	514	HOH	0	-0.043	-0.032	15.336	-0.271	-0.271	0.000	0.000	0.000	0.000
309	A	515	HOH	0	-0.002	-0.015	40.421	0.083	0.083	0.000	0.000	0.000	0.000
310	A	516	HOH	0	0.013	0.005	36.571	-0.033	-0.033	0.000	0.000	0.000	0.000
311	A	521	HOH	0	-0.029	-0.034	19.170	-0.200	-0.200	0.000	0.000	0.000	0.000
312	A	522	HOH	0	-0.068	-0.042	20.948	0.284	0.284	0.000	0.000	0.000	0.000
313	A	526	HOH	0	-0.059	-0.059	42.476	0.015	0.015	0.000	0.000	0.000	0.000
314	A	528	HOH	0	-0.008	-0.030	11.832	-0.336	-0.336	0.000	0.000	0.000	0.000
315	A	530	HOH	0	-0.019	-0.030	16.908	0.310	0.310	0.000	0.000	0.000	0.000
316	A	531	HOH	0	-0.048	-0.047	18.581	0.352	0.352	0.000	0.000	0.000	0.000
317	A	532	HOH	0	-0.042	-0.033	16.678	0.204	0.204	0.000	0.000	0.000	0.000
318	A	533	HOH	0	-0.025	-0.021	23.396	0.098	0.098	0.000	0.000	0.000	0.000
319	A	534	HOH	0	-0.043	-0.035	11.236	0.523	0.523	0.000	0.000	0.000	0.000
320	A	535	HOH	0	-0.019	-0.015	45.110	-0.034	-0.034	0.000	0.000	0.000	0.000
321	A	536	HOH	0	-0.036	-0.030	10.124	0.457	0.457	0.000	0.000	0.000	0.000
322	A	538	HOH	0	-0.003	-0.015	42.408	0.009	0.009	0.000	0.000	0.000	0.000
323	A	540	HOH	0	-0.024	-0.047	26.707	-0.156	-0.156	0.000	0.000	0.000	0.000
324	A	541	HOH	0	-0.006	-0.011	45.405	0.023	0.023	0.000	0.000	0.000	0.000
325	A	542	HOH	0	-0.003	-0.015	19.094	-0.239	-0.239	0.000	0.000	0.000	0.000
326	A	544	HOH	0	-0.006	-0.021	17.903	0.364	0.364	0.000	0.000	0.000	0.000
327	A	545	HOH	0	-0.030	-0.017	37.919	0.012	0.012	0.000	0.000	0.000	0.000
328	A	547	HOH	0	-0.001	0.002	34.796	0.121	0.121	0.000	0.000	0.000	0.000
329	A	558	HOH	0	-0.053	-0.049	28.425	0.013	0.013	0.000	0.000	0.000	0.000
330	A	559	HOH	0	-0.061	-0.055	22.010	0.102	0.102	0.000	0.000	0.000	0.000
331	A	564	HOH	0	-0.013	-0.010	12.666	0.017	0.017	0.000	0.000	0.000	0.000
332	A	567	HOH	0	0.003	-0.002	15.170	0.102	0.102	0.000	0.000	0.000	0.000
333	A	570	HOH	0	-0.034	-0.033	27.466	0.042	0.042	0.000	0.000	0.000	0.000
334	A	579	HOH	0	-0.009	-0.002	20.914	-0.226	-0.226	0.000	0.000	0.000	0.000
335	A	589	HOH	0	-0.017	-0.022	26.543	0.132	0.132	0.000	0.000	0.000	0.000
336	A	592	HOH	0	-0.003	-0.010	22.063	-0.148	-0.148	0.000	0.000	0.000	0.000
337	A	594	HOH	0	-0.041	-0.030	38.796	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	596	HOH	0	-0.011	-0.018	12.794	0.462	0.462	0.000	0.000	0.000	0.000
339	A	597	HOH	0	-0.014	-0.008	12.027	0.187	0.187	0.000	0.000	0.000	0.000
340	A	598	HOH	0	-0.013	-0.011	45.981	0.000	0.000	0.000	0.000	0.000	0.000
341	A	599	HOH	0	-0.057	-0.047	37.860	0.076	0.076	0.000	0.000	0.000	0.000
342	A	601	HOH	0	-0.022	-0.031	10.445	-0.904	-0.904	0.000	0.000	0.000	0.000
343	A	603	HOH	0	-0.040	-0.048	15.796	-0.450	-0.450	0.000	0.000	0.000	0.000
344	A	605	HOH	0	0.007	-0.003	17.722	-0.303	-0.303	0.000	0.000	0.000	0.000
345	A	606	HOH	0	-0.023	-0.035	4.839	-2.124	-2.077	-0.001	-0.004	-0.042	0.000
346	A	607	HOH	0	-0.019	-0.018	20.825	0.126	0.126	0.000	0.000	0.000	0.000
347	A	610	HOH	0	0.005	-0.012	17.296	-0.295	-0.295	0.000	0.000	0.000	0.000
348	A	611	HOH	0	0.008	0.001	44.457	-0.035	-0.035	0.000	0.000	0.000	0.000
349	A	615	HOH	0	-0.014	-0.015	20.659	0.290	0.290	0.000	0.000	0.000	0.000
350	A	616	HOH	0	0.018	0.003	42.915	-0.039	-0.039	0.000	0.000	0.000	0.000
351	A	617	HOH	0	-0.022	-0.017	26.087	0.188	0.188	0.000	0.000	0.000	0.000
352	A	621	HOH	0	0.019	0.006	24.153	-0.074	-0.074	0.000	0.000	0.000	0.000
353	A	622	HOH	0	-0.026	-0.035	23.016	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	629	HOH	0	0.012	0.007	18.572	0.207	0.207	0.000	0.000	0.000	0.000
355	A	631	HOH	0	-0.020	-0.014	22.392	0.056	0.056	0.000	0.000	0.000	0.000
356	A	632	HOH	0	-0.015	-0.020	22.818	-0.012	-0.012	0.000	0.000	0.000	0.000
357	A	637	HOH	0	0.000	-0.010	19.772	0.110	0.110	0.000	0.000	0.000	0.000
358	A	638	HOH	0	0.003	0.002	8.842	0.268	0.268	0.000	0.000	0.000	0.000
359	A	648	HOH	0	-0.018	-0.029	35.662	-0.099	-0.099	0.000	0.000	0.000	0.000
360	A	650	HOH	0	-0.004	-0.003	25.239	0.089	0.089	0.000	0.000	0.000	0.000
361	A	654	HOH	0	0.016	0.000	29.441	-0.058	-0.058	0.000	0.000	0.000	0.000
362	A	662	HOH	0	-0.041	-0.035	21.296	0.103	0.103	0.000	0.000	0.000	0.000
363	A	663	HOH	0	0.005	-0.001	20.687	0.164	0.164	0.000	0.000	0.000	0.000
364	A	665	HOH	0	0.009	0.008	42.556	-0.031	-0.031	0.000	0.000	0.000	0.000
365	A	667	HOH	0	-0.009	-0.022	10.820	0.129	0.129	0.000	0.000	0.000	0.000
366	A	668	HOH	0	-0.022	-0.026	15.446	0.218	0.218	0.000	0.000	0.000	0.000
367	A	674	HOH	0	-0.032	-0.030	38.631	0.069	0.069	0.000	0.000	0.000	0.000
368	A	675	HOH	0	-0.002	-0.013	19.820	0.358	0.358	0.000	0.000	0.000	0.000
369	A	678	HOH	0	0.026	0.013	15.992	-0.348	-0.348	0.000	0.000	0.000	0.000
370	A	681	HOH	0	-0.022	-0.022	23.785	0.154	0.154	0.000	0.000	0.000	0.000
371	A	684	HOH	0	0.014	-0.002	22.587	0.093	0.093	0.000	0.000	0.000	0.000
372	A	685	HOH	0	-0.012	-0.019	42.017	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	686	HOH	0	0.043	0.021	19.961	-0.062	-0.062	0.000	0.000	0.000	0.000
374	A	688	HOH	0	0.033	0.014	42.452	-0.037	-0.037	0.000	0.000	0.000	0.000
375	A	695	HOH	0	-0.003	-0.012	21.729	0.028	0.028	0.000	0.000	0.000	0.000
376	A	696	HOH	0	0.000	-0.032	6.676	0.247	0.247	0.000	0.000	0.000	0.000
377	A	703	HOH	0	-0.007	-0.008	17.401	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	711	HOH	0	0.006	-0.008	11.229	-0.723	-0.723	0.000	0.000	0.000	0.000
379	A	716	HOH	0	-0.001	-0.008	41.629	0.015	0.015	0.000	0.000	0.000	0.000
380	A	722	HOH	0	0.003	0.000	25.451	0.158	0.158	0.000	0.000	0.000	0.000
381	A	727	HOH	0	-0.010	-0.007	15.351	-0.350	-0.350	0.000	0.000	0.000	0.000
382	A	732	HOH	0	-0.029	-0.023	22.062	-0.075	-0.075	0.000	0.000	0.000	0.000
383	A	737	HOH	0	0.013	0.006	13.790	-0.516	-0.516	0.000	0.000	0.000	0.000
384	A	738	HOH	0	-0.028	-0.030	27.722	0.060	0.060	0.000	0.000	0.000	0.000
385	A	771	HOH	0	-0.031	-0.028	17.814	-0.068	-0.068	0.000	0.000	0.000	0.000
386	A	786	HOH	0	-0.005	0.000	18.408	0.009	0.009	0.000	0.000	0.000	0.000
387	A	796	HOH	0	-0.018	-0.014	12.074	-0.669	-0.669	0.000	0.000	0.000	0.000
388	A	799	HOH	0	-0.019	-0.020	20.848	-0.118	-0.118	0.000	0.000	0.000	0.000
389	A	810	HOH	0	-0.058	-0.043	20.463	0.045	0.045	0.000	0.000	0.000	0.000
390	A	812	HOH	0	-0.026	-0.026	33.812	-0.080	-0.080	0.000	0.000	0.000	0.000
391	A	817	HOH	0	0.017	0.019	20.764	0.178	0.178	0.000	0.000	0.000	0.000
392	A	829	HOH	0	-0.006	-0.005	45.528	-0.067	-0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T4V )