FMO DATABASE

FMODB ID: MMY5Z

Calculation Name: 7C6S-A-Xray183

Preferred Name:

Target Type:

Ligand Name: boceprevir (bound form)

ligand 3-letter code: U5G

PDB ID: 7C6S

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-16

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
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	380
LigandResidueName	U5G
LigandFragmentNumber	302
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4693036.630131
FMO2-HF: Nuclear repulsion	4565163.198472
FMO2-HF: Total energy	-127873.431659
FMO2-MP2: Total energy	-128232.642037

3D Structure

Snapshot

Ligand structure

U5G

Ligand Interaction

Ligand binding energy (frag 1-144,146-301 : frag 302)

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.
-119.7757	-83.5980	72.7817	-30.0728	-78.8866	0.0736

Interactive mode: IFIE and PIEDA for fragment #302(A:401:U5G )

Summations of interaction energy for fragment #302(A:401:U5G )

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.
-120.9	-82.76	75.802	-32.119	-81.822	-0.087

Interaction energy analysis for fragmet #302(A:401:U5G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.202 / q_NPA : -0.181

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	0.863	0.918	36.537	-0.092	-0.092	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.041	0.033	33.434	0.015	0.015	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.041	0.016	28.129	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.908	0.943	25.594	-0.160	-0.160	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.860	0.944	19.948	0.090	0.090	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.008	0.018	22.976	0.056	0.056	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.034	0.017	19.886	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.017	21.385	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.009	-0.015	21.332	0.071	0.071	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.014	17.971	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.026	19.248	0.084	0.084	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.923	0.950	20.990	-0.467	-0.467	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.039	0.025	15.342	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.791	-0.864	16.351	1.143	1.143	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.083	-0.033	17.077	0.079	0.079	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.016	-0.007	16.888	-0.112	-0.112	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.019	10.570	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	-0.001	12.652	-0.215	-0.215	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.007	0.005	8.574	0.618	0.618	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.014	-0.011	8.649	-0.507	-0.507	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.030	0.014	7.837	0.477	0.477	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.047	-0.013	8.781	-0.243	-0.243	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.022	0.014	9.495	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.031	-0.026	8.817	0.047	0.047	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.027	0.012	3.857	-0.457	-0.204	-0.001	-0.017	-0.235	0.000
26	A	26	THR	0	-0.006	-0.019	4.784	0.287	0.301	-0.001	-0.008	-0.005	0.000
27	A	27	LEU	0	-0.064	-0.023	3.071	-3.798	-1.291	0.317	-0.951	-1.872	0.003
28	A	28	ASN	0	-0.022	-0.017	4.632	-3.520	-3.350	-0.001	-0.013	-0.156	0.000
29	A	29	GLY	0	0.027	0.002	7.736	0.182	0.182	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.023	-0.010	10.936	-0.097	-0.097	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.029	-0.024	13.908	-0.154	-0.154	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	-0.007	17.173	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.766	-0.874	20.256	0.534	0.534	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.855	-0.907	22.493	0.561	0.561	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.008	0.005	17.534	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.015	-0.012	13.350	0.074	0.074	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.023	-0.021	13.431	-0.083	-0.083	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.010	0.005	8.455	0.205	0.205	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.051	0.032	5.110	-0.983	-0.882	-0.001	-0.009	-0.091	0.000
40	A	40	ARG	1	0.872	0.911	6.066	1.024	1.024	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.011	-0.011	1.868	-15.731	-14.976	11.691	-4.669	-7.778	0.009
42	A	42	VAL	0	0.000	-0.008	4.700	0.009	0.279	-0.001	-0.009	-0.260	0.000
43	A	43	ILE	0	-0.036	-0.021	6.755	-0.447	-0.447	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.091	-0.025	4.194	-0.262	-0.151	-0.001	-0.010	-0.101	0.000
45	A	45	THR	0	0.008	-0.025	6.749	0.291	0.291	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.027	-0.017	5.646	-0.257	-0.257	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.945	-0.979	6.160	-0.606	-0.606	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.794	-0.860	7.083	-0.309	-0.309	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.039	-0.021	2.296	-3.475	-1.966	4.461	-1.205	-4.766	-0.001
50	A	50	LEU	0	0.011	0.017	4.013	-0.344	0.054	0.001	-0.066	-0.332	0.000
51	A	51	ASN	0	-0.057	-0.050	6.720	0.084	0.084	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.007	0.040	4.037	0.018	0.169	0.000	-0.015	-0.135	0.000
53	A	53	ASN	0	0.016	0.015	7.285	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	-0.041	3.182	-0.571	0.154	0.070	-0.226	-0.570	0.000
55	A	55	GLU	-1	-0.875	-0.949	9.780	-0.220	-0.220	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.817	-0.900	13.401	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.033	-0.018	8.064	0.062	0.062	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.013	-0.014	11.894	0.115	0.115	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.027	0.000	13.288	0.060	0.060	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.787	0.883	14.497	0.108	0.108	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.867	0.961	11.296	-0.274	-0.274	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.009	-0.013	16.330	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.055	0.018	17.838	0.071	0.071	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.010	0.005	18.151	0.055	0.055	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.015	-0.002	15.264	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.024	0.016	11.921	0.072	0.072	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.008	0.000	13.118	-0.071	-0.071	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.039	0.019	12.469	0.211	0.211	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.030	-0.017	13.342	-0.156	-0.156	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.050	0.025	14.140	0.218	0.218	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.010	15.781	-0.139	-0.139	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.015	-0.016	16.902	0.045	0.045	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	0.001	19.623	-0.063	-0.063	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.023	-0.008	17.338	0.062	0.062	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.017	-0.008	17.444	-0.082	-0.082	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.865	0.926	18.573	-0.491	-0.491	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.010	16.403	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.063	-0.042	19.843	-0.066	-0.066	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.009	20.929	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.024	-0.011	16.388	0.059	0.059	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	0.001	16.635	-0.097	-0.097	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.010	0.023	10.844	0.103	0.103	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.024	0.034	13.067	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.022	12.048	0.138	0.138	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.045	-0.002	6.670	-0.103	-0.103	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.015	7.873	0.210	0.210	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.007	-0.011	10.447	-0.233	-0.233	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.947	12.123	-0.266	-0.266	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.003	-0.011	12.968	-0.148	-0.148	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.866	0.939	16.783	-0.457	-0.457	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.001	-0.008	18.251	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.835	-0.915	21.284	0.548	0.548	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.012	23.046	-0.056	-0.056	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	0.000	23.010	0.052	0.052	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.009	-0.018	19.824	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	0.002	23.135	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.897	0.945	21.723	-0.882	-0.882	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.003	0.013	22.496	0.066	0.066	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.041	-0.008	21.811	-0.073	-0.073	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.887	0.918	24.771	-0.316	-0.316	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.066	-0.046	21.780	0.030	0.030	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.941	0.962	23.145	-0.310	-0.310	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.022	0.002	18.300	0.076	0.076	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.010	-0.009	20.356	-0.071	-0.071	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.859	0.920	13.835	0.485	0.485	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.016	0.007	17.401	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.082	0.055	18.714	-0.134	-0.134	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.012	0.005	16.719	0.036	0.036	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.043	0.021	18.313	0.051	0.051	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.057	-0.021	20.218	0.104	0.104	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.019	-0.029	19.608	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	-0.001	13.334	0.046	0.046	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.035	0.015	17.646	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.012	11.068	0.076	0.076	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	0.009	13.314	-0.123	-0.123	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.047	9.598	0.426	0.426	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.049	-0.009	8.356	-0.863	-0.863	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.002	-0.014	5.565	1.851	1.851	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.009	-0.010	6.853	-0.633	-0.633	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.024	0.017	8.550	-0.599	-0.599	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.062	-0.020	10.834	-0.529	-0.529	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.015	-0.037	11.516	0.340	0.340	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.056	-0.014	11.401	-0.151	-0.151	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	0.000	13.302	-0.284	-0.284	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.011	14.051	0.198	0.198	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.017	-0.006	10.071	-0.262	-0.262	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.011	0.016	16.647	0.145	0.145	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.059	-0.020	13.941	0.016	0.016	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.061	0.039	16.515	0.062	0.062	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.024	0.023	13.361	-0.192	-0.192	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.735	0.834	13.115	0.743	0.743	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.025	0.032	14.855	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.000	0.026	10.723	0.042	0.042	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.021	-0.002	10.798	-0.274	-0.274	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.004	0.008	7.419	-0.217	-0.217	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	-0.009	9.909	0.397	0.397	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.903	0.957	10.872	0.458	0.458	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.039	0.028	10.283	0.293	0.293	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.004	-0.001	9.140	-0.274	-0.274	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.018	0.017	4.825	0.809	0.809	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.050	3.807	-1.870	-1.506	0.003	-0.065	-0.302	0.000
142	A	142	ASN	0	0.043	0.013	2.305	-0.303	4.102	3.529	-2.715	-5.219	-0.010
143	A	143	GLY	0	0.029	0.023	2.003	-4.294	-8.109	8.528	-1.262	-3.451	0.027
144	A	144	SER	0	0.035	0.010	2.847	-0.008	-2.065	1.407	2.574	-1.923	0.003
146	A	146	GLY	0	0.053	0.014	3.690	-5.946	-0.979	0.029	-2.699	-2.296	0.004
147	A	147	SER	0	-0.066	-0.032	6.602	-1.664	-1.664	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.001	-0.016	8.630	-0.367	-0.367	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.031	-0.024	12.021	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.034	14.653	-0.076	-0.076	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.027	0.008	18.375	-0.057	-0.057	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.053	-0.022	21.944	0.047	0.047	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.920	-0.949	24.755	0.179	0.179	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.027	0.014	28.386	0.012	0.012	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.872	-0.923	28.531	0.346	0.346	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.042	-0.016	25.689	0.020	0.020	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.016	0.026	19.864	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.005	-0.017	22.340	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.043	0.012	16.411	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.012	16.645	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.018	0.018	7.875	-0.342	-0.342	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.023	0.036	8.664	0.365	0.365	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.012	0.005	3.243	-2.024	-1.234	0.010	-0.123	-0.676	0.000
164	A	164	HIS	0	-0.034	-0.016	4.088	1.268	1.941	0.000	-0.084	-0.589	0.000
165	A	165	MET	0	0.004	-0.006	2.186	-11.532	-6.027	10.596	-4.866	-11.235	-0.003
166	A	166	GLU	-1	-0.833	-0.880	2.132	-13.539	-10.473	5.490	-1.278	-7.278	0.009
167	A	167	LEU	0	0.006	0.000	1.971	-28.328	-26.924	12.546	-6.365	-7.586	-0.078
168	A	168	PRO	0	0.022	0.003	2.276	1.390	1.310	1.560	0.435	-1.916	-0.001
169	A	169	THR	0	-0.034	-0.026	4.989	0.589	0.753	-0.001	-0.014	-0.149	0.000
170	A	170	GLY	0	0.035	0.033	6.699	0.806	0.806	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.056	-0.003	6.933	0.772	0.772	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.018	-0.012	5.164	-1.159	-1.159	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.040	0.017	5.200	0.248	0.248	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.037	0.004	6.745	0.233	0.233	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.032	-0.005	8.048	-0.213	-0.213	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.730	-0.829	10.556	0.228	0.228	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.004	-0.012	13.188	0.113	0.113	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.880	-0.884	15.410	0.260	0.260	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.011	0.016	11.123	-0.049	-0.049	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.009	-0.017	10.617	-0.288	-0.288	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.023	0.002	4.222	-0.002	0.176	-0.001	-0.011	-0.166	0.000
182	A	182	TYR	0	-0.048	-0.003	10.187	0.131	0.131	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.057	0.030	9.799	-0.358	-0.358	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.028	0.006	8.138	0.146	0.146	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.016	0.001	4.929	-0.159	-0.159	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.044	0.018	5.372	0.643	0.643	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.688	-0.769	2.214	-3.411	-2.387	1.713	-0.764	-1.972	0.002
188	A	188	ARG	1	0.882	0.948	2.748	-0.375	0.473	1.915	-0.184	-2.579	-0.009
189	A	189	GLN	0	0.026	0.025	2.428	-12.634	-4.960	3.242	-3.033	-7.884	-0.006
190	A	190	THR	0	-0.049	-0.042	2.283	-2.446	-1.387	0.923	-0.264	-1.718	-0.001
191	A	191	ALA	0	0.020	0.012	2.477	-3.156	-2.111	2.317	-1.067	-2.295	-0.013
192	A	192	GLN	0	0.030	0.011	2.244	-1.884	-0.444	2.425	-0.850	-3.015	-0.005
193	A	193	ALA	0	-0.025	-0.003	3.516	-1.040	-0.482	0.018	-0.239	-0.336	-0.002
194	A	194	ALA	0	0.020	0.016	6.270	0.060	0.060	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.009	0.007	7.555	0.232	0.232	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.000	-0.013	11.291	-0.134	-0.134	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.740	-0.818	13.184	-0.926	-0.926	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.003	0.010	14.894	0.058	0.058	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.015	-0.005	18.459	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	-0.002	18.907	0.023	0.023	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.004	-0.040	22.515	0.039	0.039	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.026	0.005	25.632	0.030	0.030	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.008	0.013	22.712	0.057	0.057	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.015	0.015	25.293	0.029	0.029	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.005	27.724	0.026	0.026	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.020	29.206	0.022	0.022	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.017	-0.013	28.582	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.003	-0.007	30.611	0.015	0.015	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.010	-0.026	33.377	0.008	0.008	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.043	0.023	32.200	0.015	0.015	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	-0.010	33.753	0.015	0.015	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.030	0.003	35.267	0.009	0.009	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.039	-0.012	36.287	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.080	-0.051	34.905	0.024	0.024	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.014	0.002	37.966	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.880	-0.943	35.405	-0.055	-0.055	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.985	0.971	38.480	0.028	0.028	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.044	-0.028	35.081	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.007	0.002	36.546	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.002	0.013	38.550	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.054	-0.030	39.537	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.951	0.975	42.978	0.091	0.091	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.026	-0.009	41.938	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.048	0.011	41.426	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.058	-0.027	36.793	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.037	-0.006	39.505	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.070	0.023	33.340	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.002	-0.010	34.630	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.843	-0.895	35.080	-0.184	-0.184	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.059	-0.032	30.298	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.033	0.005	30.727	-0.024	-0.024	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.011	0.016	30.144	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.034	-0.013	31.159	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	0.001	27.626	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.024	0.012	25.716	-0.029	-0.029	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.901	0.963	25.820	0.261	0.261	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.027	-0.017	25.871	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.029	-0.013	18.458	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.022	0.001	21.790	-0.034	-0.034	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.754	-0.802	20.894	-0.480	-0.480	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.007	0.005	23.957	0.037	0.037	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.005	0.012	26.988	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	0.008	28.444	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.001	-0.029	31.170	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.825	-0.891	29.808	-0.133	-0.133	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.038	0.021	26.444	0.012	0.012	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.042	-0.023	31.081	0.013	0.013	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.833	-0.918	34.611	-0.083	-0.083	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.025	-0.004	29.581	0.018	0.018	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.080	-0.039	31.349	0.018	0.018	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.024	34.587	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.007	-0.017	36.477	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.037	0.022	33.315	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.055	-0.038	37.751	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.012	-0.017	39.707	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.024	-0.003	38.850	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.047	-0.041	39.407	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.013	0.008	42.475	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.020	0.001	40.044	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.072	0.073	40.559	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.033	35.211	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.002	-0.007	36.852	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.806	-0.898	38.660	-0.097	-0.097	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.032	-0.005	34.888	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.030	34.278	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.004	0.008	35.102	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.016	-0.012	36.876	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.006	0.008	29.283	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.920	0.963	32.519	0.166	0.166	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.887	-0.951	34.055	-0.183	-0.183	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.028	-0.005	32.156	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.044	-0.016	27.657	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.104	-0.044	31.050	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.078	-0.043	33.703	0.009	0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.021	0.028	31.806	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.015	-0.021	30.951	0.009	0.009	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.078	-0.044	34.139	0.018	0.018	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.055	0.027	34.722	0.012	0.012	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.893	0.973	35.633	0.130	0.130	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.000	-0.007	31.568	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.012	0.003	31.798	0.009	0.009	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.004	0.003	30.618	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.011	0.005	29.643	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.024	-0.007	26.862	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.030	-0.001	27.832	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.027	-0.009	22.919	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.006	-0.002	26.401	0.038	0.038	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.781	-0.883	22.919	-0.209	-0.209	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.699	-0.796	20.795	-0.442	-0.442	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.754	-0.836	17.707	-0.401	-0.401	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.019	-0.010	22.342	0.071	0.071	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.016	0.016	24.283	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.037	-0.007	26.706	0.024	0.024	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.016	0.006	27.292	0.015	0.015	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.709	-0.783	24.568	0.102	0.102	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.001	-0.005	27.879	0.023	0.023	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.001	0.002	30.969	0.012	0.012	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.859	0.940	24.413	-0.259	-0.259	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.046	-0.052	27.406	0.014	0.014	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.138	-0.068	31.349	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	SER	-1	-0.919	-0.935	34.453	0.091	0.091	0.000	0.000	0.000	0.000
303	A	502	HOH	0	-0.007	-0.021	19.667	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	507	HOH	0	-0.046	-0.038	23.881	0.011	0.011	0.000	0.000	0.000	0.000
305	A	512	HOH	0	-0.048	-0.048	18.044	0.006	0.006	0.000	0.000	0.000	0.000
306	A	518	HOH	0	0.015	0.000	26.045	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	522	HOH	0	0.006	-0.008	22.899	0.022	0.022	0.000	0.000	0.000	0.000
308	A	523	HOH	0	-0.003	-0.008	8.724	0.234	0.234	0.000	0.000	0.000	0.000
309	A	525	HOH	0	-0.058	-0.051	28.262	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	527	HOH	0	-0.014	-0.034	18.292	-0.018	-0.018	0.000	0.000	0.000	0.000
311	A	529	HOH	0	-0.035	-0.051	2.775	-0.470	0.307	0.169	-0.444	-0.502	-0.003
312	A	532	HOH	0	-0.024	-0.025	20.448	-0.022	-0.022	0.000	0.000	0.000	0.000
313	A	533	HOH	0	-0.002	-0.005	25.867	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	541	HOH	0	-0.004	-0.007	8.974	0.251	0.251	0.000	0.000	0.000	0.000
315	A	546	HOH	0	-0.021	-0.017	13.146	0.040	0.040	0.000	0.000	0.000	0.000
316	A	550	HOH	0	-0.014	-0.027	11.376	0.021	0.021	0.000	0.000	0.000	0.000
317	A	561	HOH	0	0.001	-0.007	4.722	-0.688	-0.660	-0.001	-0.001	-0.026	0.000
318	A	564	HOH	0	-0.030	-0.019	21.006	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	565	HOH	0	-0.061	-0.059	12.332	0.030	0.030	0.000	0.000	0.000	0.000
320	A	568	HOH	0	0.017	-0.028	6.541	-0.042	-0.042	0.000	0.000	0.000	0.000
321	A	569	HOH	0	0.005	0.001	22.203	0.016	0.016	0.000	0.000	0.000	0.000
322	A	571	HOH	0	-0.011	-0.016	22.892	0.029	0.029	0.000	0.000	0.000	0.000
323	A	576	HOH	0	-0.041	-0.047	15.472	-0.041	-0.041	0.000	0.000	0.000	0.000
324	A	582	HOH	0	-0.039	-0.031	16.847	0.005	0.005	0.000	0.000	0.000	0.000
325	A	584	HOH	0	0.005	-0.016	16.526	0.000	0.000	0.000	0.000	0.000	0.000
326	A	585	HOH	0	-0.030	-0.024	10.375	-0.070	-0.070	0.000	0.000	0.000	0.000
327	A	586	HOH	0	0.001	-0.002	25.163	0.012	0.012	0.000	0.000	0.000	0.000
328	A	588	HOH	0	-0.033	-0.025	22.209	0.024	0.024	0.000	0.000	0.000	0.000
329	A	593	HOH	0	-0.040	-0.042	22.415	-0.019	-0.019	0.000	0.000	0.000	0.000
330	A	594	HOH	0	0.042	0.016	10.128	0.070	0.070	0.000	0.000	0.000	0.000
331	A	598	HOH	0	-0.019	-0.028	9.077	-0.015	-0.015	0.000	0.000	0.000	0.000
332	A	599	HOH	0	-0.006	-0.009	12.667	0.038	0.038	0.000	0.000	0.000	0.000
333	A	600	HOH	0	-0.057	-0.046	20.718	-0.021	-0.021	0.000	0.000	0.000	0.000
334	A	603	HOH	0	-0.015	-0.018	15.899	0.001	0.001	0.000	0.000	0.000	0.000
335	A	604	HOH	0	-0.005	-0.002	21.152	0.004	0.004	0.000	0.000	0.000	0.000
336	A	605	HOH	0	-0.021	-0.018	23.451	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	609	HOH	0	-0.028	-0.031	3.882	0.450	0.521	0.000	-0.015	-0.056	0.000
338	A	610	HOH	0	-0.036	-0.025	9.384	0.029	0.029	0.000	0.000	0.000	0.000
339	A	612	HOH	0	-0.037	-0.027	10.074	0.128	0.128	0.000	0.000	0.000	0.000
340	A	615	HOH	0	-0.018	-0.041	26.131	0.004	0.004	0.000	0.000	0.000	0.000
341	A	616	HOH	0	-0.006	-0.026	17.931	0.051	0.051	0.000	0.000	0.000	0.000
342	A	617	HOH	0	0.000	-0.006	24.214	-0.018	-0.018	0.000	0.000	0.000	0.000
343	A	619	HOH	0	0.001	-0.010	19.605	0.017	0.017	0.000	0.000	0.000	0.000
344	A	623	HOH	0	0.010	0.005	21.418	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	625	HOH	0	-0.020	-0.013	12.351	0.057	0.057	0.000	0.000	0.000	0.000
346	A	627	HOH	0	-0.036	-0.037	17.880	-0.046	-0.046	0.000	0.000	0.000	0.000
347	A	629	HOH	0	0.001	-0.010	24.047	0.004	0.004	0.000	0.000	0.000	0.000
348	A	630	HOH	0	-0.006	-0.017	2.199	-1.189	-0.101	2.851	-1.587	-2.352	-0.012
349	A	632	HOH	0	0.016	0.008	22.601	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	633	HOH	0	-0.031	-0.023	17.275	0.020	0.020	0.000	0.000	0.000	0.000
351	A	635	HOH	0	-0.041	-0.043	11.386	-0.038	-0.038	0.000	0.000	0.000	0.000
352	A	643	HOH	0	0.011	0.000	14.245	0.032	0.032	0.000	0.000	0.000	0.000
353	A	646	HOH	0	0.017	0.006	10.209	0.073	0.073	0.000	0.000	0.000	0.000
354	A	647	HOH	0	0.010	-0.007	19.854	-0.034	-0.034	0.000	0.000	0.000	0.000
355	A	648	HOH	0	0.009	0.002	15.023	-0.049	-0.049	0.000	0.000	0.000	0.000
356	A	656	HOH	0	-0.026	-0.010	26.117	0.012	0.012	0.000	0.000	0.000	0.000
357	A	660	HOH	0	-0.045	-0.036	24.022	0.006	0.006	0.000	0.000	0.000	0.000
358	A	661	HOH	0	-0.042	-0.035	19.129	-0.036	-0.036	0.000	0.000	0.000	0.000
359	A	665	HOH	0	0.036	0.022	23.672	0.008	0.008	0.000	0.000	0.000	0.000
360	A	667	HOH	0	-0.008	-0.004	12.461	0.004	0.004	0.000	0.000	0.000	0.000
361	A	669	HOH	0	-0.010	-0.015	25.156	0.005	0.005	0.000	0.000	0.000	0.000
362	A	673	HOH	0	-0.017	-0.018	19.951	0.001	0.001	0.000	0.000	0.000	0.000
363	A	674	HOH	0	0.008	0.002	14.490	-0.022	-0.022	0.000	0.000	0.000	0.000
364	A	676	HOH	0	0.010	0.000	23.882	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	682	HOH	0	-0.021	-0.011	15.962	0.024	0.024	0.000	0.000	0.000	0.000
366	A	687	HOH	0	-0.005	-0.007	27.227	0.001	0.001	0.000	0.000	0.000	0.000
367	A	688	HOH	0	0.040	0.016	27.863	-0.011	-0.011	0.000	0.000	0.000	0.000
368	A	691	HOH	0	-0.005	-0.007	8.536	0.146	0.146	0.000	0.000	0.000	0.000
369	A	707	HOH	0	0.004	-0.007	23.233	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	716	HOH	0	-0.005	-0.002	13.397	-0.039	-0.039	0.000	0.000	0.000	0.000
371	A	718	HOH	0	-0.001	-0.006	26.985	-0.010	-0.010	0.000	0.000	0.000	0.000
372	A	724	HOH	0	-0.015	-0.008	20.123	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	727	HOH	0	0.042	0.025	23.443	0.008	0.008	0.000	0.000	0.000	0.000
374	A	736	HOH	0	-0.015	-0.021	23.254	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	739	HOH	0	-0.037	-0.035	18.556	0.027	0.027	0.000	0.000	0.000	0.000
376	A	755	HOH	0	-0.006	-0.012	22.475	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	761	HOH	0	-0.019	-0.018	13.689	0.042	0.042	0.000	0.000	0.000	0.000
378	A	781	HOH	0	-0.015	-0.010	20.411	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	785	HOH	0	0.017	-0.004	13.207	-0.055	-0.055	0.000	0.000	0.000	0.000
380	A	797	HOH	0	-0.040	-0.036	18.261	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #302(A:401:U5G )