FMO DATABASE

FMODB ID: GNN61

Calculation Name: 7SDR-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 4-({methyl[(1r)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol | glycerol | 1,2-ethanediol | zinc ion | chloride ion

Ligand 3-letter code: JW9 | GOL | EDO | ZN | CL

Ligand of Interest (LOI): JW9

Structure Source: PDB

PDB ID: 7SDR

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-10-18

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	388
LigandResidueName	JW9
LigandFragmentNumber	388
LigandCharge	JW9=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4956819.375048
FMO2-HF: Nuclear repulsion	4823298.976672
FMO2-HF: Total energy	-133520.398376
FMO2-MP2: Total energy	-133899.790991

3D Structure Molmil

Snapshot

Ligand structure

JW9

Ligand Interaction

Ligand binding energy

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.
-182.081	-149.518	65.102	-32.560	-65.102	0.247

Interactive mode: IFIE and PIEDA for fragment #388(B:501:JW9 )

Summations of interaction energy for fragment #388(B:501:JW9 )

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.
-182.081	-149.518	65.102	-32.56	-65.102	-0.247

Interaction energy analysis for fragmet #388(B:501:JW9 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.754 / q_NPA : 0.854

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	B	2	VAL	0	0.017	0.002	49.699	0.026	0.026	0.000	0.000	0.000	0.000
2	B	3	ARG	1	0.892	0.949	46.959	6.378	6.378	0.000	0.000	0.000	0.000
3	B	4	THR	0	-0.011	-0.016	46.107	-0.075	-0.075	0.000	0.000	0.000	0.000
4	B	5	ILE	0	-0.028	-0.004	40.671	0.086	0.086	0.000	0.000	0.000	0.000
5	B	6	LYS	1	0.932	0.966	43.199	6.429	6.429	0.000	0.000	0.000	0.000
6	B	7	VAL	0	0.001	0.013	37.681	-0.042	-0.042	0.000	0.000	0.000	0.000
7	B	8	PHE	0	0.008	0.003	36.605	0.190	0.190	0.000	0.000	0.000	0.000
8	B	9	THR	0	0.009	0.010	33.786	-0.135	-0.135	0.000	0.000	0.000	0.000
9	B	10	THR	0	0.048	0.016	29.940	0.030	0.030	0.000	0.000	0.000	0.000
10	B	11	VAL	0	0.051	0.023	27.381	-0.190	-0.190	0.000	0.000	0.000	0.000
11	B	12	ASP	-1	-0.705	-0.821	26.627	-10.145	-10.145	0.000	0.000	0.000	0.000
12	B	13	ASN	0	-0.040	-0.009	28.150	0.062	0.062	0.000	0.000	0.000	0.000
13	B	14	ILE	0	-0.035	-0.002	29.716	0.050	0.050	0.000	0.000	0.000	0.000
14	B	15	ASN	0	-0.042	-0.026	32.302	0.528	0.528	0.000	0.000	0.000	0.000
15	B	16	LEU	0	-0.041	-0.005	33.953	-0.168	-0.168	0.000	0.000	0.000	0.000
16	B	17	HIS	0	-0.018	-0.012	34.397	0.431	0.431	0.000	0.000	0.000	0.000
17	B	18	THR	0	-0.035	-0.022	38.182	-0.034	-0.034	0.000	0.000	0.000	0.000
18	B	19	GLN	0	-0.009	0.027	37.839	0.245	0.245	0.000	0.000	0.000	0.000
19	B	20	VAL	0	-0.029	-0.018	41.241	0.024	0.024	0.000	0.000	0.000	0.000
20	B	21	VAL	0	-0.002	0.010	39.181	-0.044	-0.044	0.000	0.000	0.000	0.000
21	B	22	ASP	-1	-0.790	-0.882	42.518	-6.375	-6.375	0.000	0.000	0.000	0.000
22	B	23	MET	0	-0.072	-0.039	42.913	-0.079	-0.079	0.000	0.000	0.000	0.000
23	B	24	SER	0	-0.074	-0.049	43.554	-0.058	-0.058	0.000	0.000	0.000	0.000
24	B	25	MET	0	-0.018	-0.014	41.207	-0.049	-0.049	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.054	-0.044	35.566	0.009	0.009	0.000	0.000	0.000	0.000
26	B	27	TYR	0	0.064	0.005	34.307	0.154	0.154	0.000	0.000	0.000	0.000
27	B	28	GLY	0	-0.003	-0.002	33.396	-0.032	-0.032	0.000	0.000	0.000	0.000
28	B	29	GLN	0	-0.069	-0.027	34.265	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	30	GLN	0	-0.018	0.006	37.630	0.175	0.175	0.000	0.000	0.000	0.000
30	B	31	PHE	0	0.039	0.003	34.032	0.087	0.087	0.000	0.000	0.000	0.000
31	B	32	GLY	0	0.041	0.041	32.136	-0.158	-0.158	0.000	0.000	0.000	0.000
32	B	33	PRO	0	-0.030	-0.036	27.344	0.043	0.043	0.000	0.000	0.000	0.000
33	B	34	THR	0	-0.002	0.001	29.329	0.093	0.093	0.000	0.000	0.000	0.000
34	B	35	TYR	0	-0.057	-0.034	24.467	-0.172	-0.172	0.000	0.000	0.000	0.000
35	B	36	LEU	0	0.000	0.017	28.339	0.193	0.193	0.000	0.000	0.000	0.000
36	B	37	ASP	-1	-0.874	-0.931	27.338	-10.197	-10.197	0.000	0.000	0.000	0.000
37	B	38	GLY	0	0.061	0.028	23.825	-0.311	-0.311	0.000	0.000	0.000	0.000
38	B	39	ALA	0	-0.065	-0.022	23.973	-0.330	-0.330	0.000	0.000	0.000	0.000
39	B	40	ASP	-1	-0.809	-0.877	25.160	-10.204	-10.204	0.000	0.000	0.000	0.000
40	B	41	VAL	0	-0.005	-0.010	27.038	0.172	0.172	0.000	0.000	0.000	0.000
41	B	42	THR	0	0.025	-0.002	28.659	0.386	0.386	0.000	0.000	0.000	0.000
42	B	43	LYS	1	0.917	0.940	29.203	9.752	9.752	0.000	0.000	0.000	0.000
43	B	44	ILE	0	-0.009	0.012	32.698	0.200	0.200	0.000	0.000	0.000	0.000
44	B	45	LYS	1	0.931	0.973	35.123	7.185	7.185	0.000	0.000	0.000	0.000
45	B	46	PRO	0	0.024	0.014	38.454	-0.086	-0.086	0.000	0.000	0.000	0.000
46	B	47	HIS	0	-0.034	-0.016	37.579	0.032	0.032	0.000	0.000	0.000	0.000
47	B	48	ASN	0	0.109	0.035	40.712	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	49	SER	0	-0.004	0.001	39.622	-0.045	-0.045	0.000	0.000	0.000	0.000
49	B	50	HIS	0	0.042	0.028	35.638	-0.028	-0.028	0.000	0.000	0.000	0.000
50	B	51	GLU	-1	-0.822	-0.901	39.054	-6.913	-6.913	0.000	0.000	0.000	0.000
51	B	52	GLY	0	0.002	0.004	40.909	-0.044	-0.044	0.000	0.000	0.000	0.000
52	B	53	LYS	1	0.851	0.932	35.478	8.022	8.022	0.000	0.000	0.000	0.000
53	B	54	THR	0	0.028	-0.002	31.993	0.231	0.231	0.000	0.000	0.000	0.000
54	B	55	PHE	0	-0.024	-0.011	31.610	-0.235	-0.235	0.000	0.000	0.000	0.000
55	B	56	TYR	0	0.025	-0.008	26.487	0.097	0.097	0.000	0.000	0.000	0.000
56	B	57	VAL	0	-0.004	-0.005	29.205	0.096	0.096	0.000	0.000	0.000	0.000
57	B	58	LEU	0	-0.019	-0.012	24.795	-0.279	-0.279	0.000	0.000	0.000	0.000
58	B	59	PRO	0	0.041	0.014	26.103	0.291	0.291	0.000	0.000	0.000	0.000
59	B	60	ASN	0	-0.070	-0.024	29.033	-0.073	-0.073	0.000	0.000	0.000	0.000
60	B	61	ASP	-1	-0.763	-0.889	31.581	-8.012	-8.012	0.000	0.000	0.000	0.000
61	B	62	ASP	-1	-0.858	-0.931	32.556	-8.658	-8.658	0.000	0.000	0.000	0.000
62	B	63	THR	0	-0.017	-0.012	33.347	-0.082	-0.082	0.000	0.000	0.000	0.000
63	B	64	LEU	0	0.006	0.008	30.775	-0.255	-0.255	0.000	0.000	0.000	0.000
64	B	65	ARG	1	0.826	0.903	28.553	8.599	8.599	0.000	0.000	0.000	0.000
65	B	66	VAL	0	-0.002	0.009	28.350	-0.385	-0.385	0.000	0.000	0.000	0.000
66	B	67	GLU	-1	-0.781	-0.877	29.667	-9.027	-9.027	0.000	0.000	0.000	0.000
67	B	68	ALA	0	0.007	-0.005	25.434	-0.313	-0.313	0.000	0.000	0.000	0.000
68	B	69	PHE	0	-0.049	-0.023	23.686	-0.521	-0.521	0.000	0.000	0.000	0.000
69	B	70	GLU	-1	-0.875	-0.925	25.323	-9.612	-9.612	0.000	0.000	0.000	0.000
70	B	71	TYR	0	-0.006	-0.016	25.035	-0.375	-0.375	0.000	0.000	0.000	0.000
71	B	72	TYR	0	-0.045	-0.052	20.786	-0.536	-0.536	0.000	0.000	0.000	0.000
72	B	73	HIS	0	-0.044	0.010	20.554	-0.780	-0.780	0.000	0.000	0.000	0.000
73	B	74	THR	0	0.030	0.001	18.139	-0.430	-0.430	0.000	0.000	0.000	0.000
74	B	75	THR	0	0.058	0.026	20.751	0.239	0.239	0.000	0.000	0.000	0.000
75	B	76	ASP	-1	-0.785	-0.834	17.118	-14.050	-14.050	0.000	0.000	0.000	0.000
76	B	77	PRO	0	0.053	0.038	20.167	0.013	0.013	0.000	0.000	0.000	0.000
77	B	78	SER	0	-0.050	-0.026	17.896	0.054	0.054	0.000	0.000	0.000	0.000
78	B	79	PHE	0	0.023	0.009	16.140	-0.202	-0.202	0.000	0.000	0.000	0.000
79	B	80	LEU	0	0.013	0.014	19.060	-0.407	-0.407	0.000	0.000	0.000	0.000
80	B	81	GLY	0	0.058	0.024	21.386	-0.059	-0.059	0.000	0.000	0.000	0.000
81	B	82	ARG	1	0.779	0.879	13.695	16.545	16.545	0.000	0.000	0.000	0.000
82	B	83	TYR	0	0.028	-0.005	17.347	-0.455	-0.455	0.000	0.000	0.000	0.000
83	B	84	MET	0	-0.038	0.003	18.740	-0.052	-0.052	0.000	0.000	0.000	0.000
84	B	85	SER	0	-0.022	-0.024	17.739	0.168	0.168	0.000	0.000	0.000	0.000
85	B	86	ALA	0	0.005	0.009	15.447	-0.069	-0.069	0.000	0.000	0.000	0.000
86	B	87	LEU	0	0.051	0.027	17.018	-0.158	-0.158	0.000	0.000	0.000	0.000
87	B	88	ASN	0	-0.031	-0.019	20.156	0.466	0.466	0.000	0.000	0.000	0.000
88	B	89	HIS	0	-0.062	-0.027	17.170	0.488	0.488	0.000	0.000	0.000	0.000
89	B	90	THR	0	0.019	-0.006	16.202	0.414	0.414	0.000	0.000	0.000	0.000
90	B	91	LYS	1	0.869	0.929	18.838	11.369	11.369	0.000	0.000	0.000	0.000
91	B	92	LYS	1	0.832	0.913	21.682	12.967	12.967	0.000	0.000	0.000	0.000
92	B	93	TRP	0	-0.059	-0.038	13.225	-0.062	-0.062	0.000	0.000	0.000	0.000
93	B	94	LYS	1	0.845	0.926	20.565	13.116	13.116	0.000	0.000	0.000	0.000
94	B	95	TYR	0	0.052	0.000	17.838	-1.047	-1.047	0.000	0.000	0.000	0.000
95	B	96	PRO	0	-0.001	0.020	19.784	0.558	0.558	0.000	0.000	0.000	0.000
96	B	97	GLN	0	0.006	-0.018	21.263	-0.617	-0.617	0.000	0.000	0.000	0.000
97	B	98	VAL	0	-0.013	-0.016	19.557	0.391	0.391	0.000	0.000	0.000	0.000
98	B	99	ASN	0	-0.006	-0.004	20.984	-0.751	-0.751	0.000	0.000	0.000	0.000
99	B	100	GLY	0	0.014	0.005	22.734	-0.146	-0.146	0.000	0.000	0.000	0.000
100	B	101	LEU	0	-0.036	0.001	18.217	0.136	0.136	0.000	0.000	0.000	0.000
101	B	102	THR	0	0.011	0.002	19.967	0.323	0.323	0.000	0.000	0.000	0.000
102	B	103	SER	0	0.014	-0.005	16.410	-1.324	-1.324	0.000	0.000	0.000	0.000
103	B	104	ILE	0	-0.010	-0.017	13.841	0.761	0.761	0.000	0.000	0.000	0.000
104	B	105	LYS	1	0.906	0.969	15.911	13.022	13.022	0.000	0.000	0.000	0.000
105	B	106	TRP	0	-0.018	0.000	10.939	0.962	0.962	0.000	0.000	0.000	0.000
106	B	107	ALA	0	0.004	-0.010	14.700	1.323	1.323	0.000	0.000	0.000	0.000
107	B	108	ASP	-1	-0.846	-0.908	13.658	-18.270	-18.270	0.000	0.000	0.000	0.000
108	B	109	ASN	0	-0.003	-0.006	8.736	-1.049	-1.049	0.000	0.000	0.000	0.000
109	B	110	ASN	0	0.052	0.032	9.165	-3.364	-3.364	0.000	0.000	0.000	0.000
110	B	111	CYS	0	0.006	0.025	7.845	-1.179	-1.179	0.000	0.000	0.000	0.000
111	B	112	TYR	0	0.002	-0.010	5.335	-0.387	-0.387	0.000	0.000	0.000	0.000
112	B	113	LEU	0	0.034	0.020	7.008	1.055	1.055	0.000	0.000	0.000	0.000
113	B	114	ALA	0	0.006	0.009	10.506	1.484	1.484	0.000	0.000	0.000	0.000
114	B	115	THR	0	-0.012	-0.012	7.803	1.484	1.484	0.000	0.000	0.000	0.000
115	B	116	ALA	0	0.015	0.020	9.528	1.056	1.056	0.000	0.000	0.000	0.000
116	B	117	LEU	0	0.023	0.008	11.016	1.516	1.516	0.000	0.000	0.000	0.000
117	B	118	LEU	0	-0.008	-0.006	13.480	1.347	1.347	0.000	0.000	0.000	0.000
118	B	119	THR	0	-0.007	-0.010	11.801	0.913	0.913	0.000	0.000	0.000	0.000
119	B	120	LEU	0	0.001	-0.006	14.195	1.107	1.107	0.000	0.000	0.000	0.000
120	B	121	GLN	0	-0.096	-0.036	16.619	1.788	1.788	0.000	0.000	0.000	0.000
121	B	122	GLN	0	-0.031	-0.004	16.252	1.439	1.439	0.000	0.000	0.000	0.000
122	B	123	ILE	0	-0.056	-0.008	15.123	0.131	0.131	0.000	0.000	0.000	0.000
123	B	124	GLU	-1	-0.907	-0.953	19.118	-12.100	-12.100	0.000	0.000	0.000	0.000
124	B	125	LEU	0	0.001	-0.009	17.500	-0.281	-0.281	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.950	0.977	21.510	12.000	12.000	0.000	0.000	0.000	0.000
126	B	127	PHE	0	-0.008	-0.005	16.819	-0.261	-0.261	0.000	0.000	0.000	0.000
127	B	128	ASN	0	0.036	0.007	21.514	0.874	0.874	0.000	0.000	0.000	0.000
128	B	129	PRO	0	0.069	0.032	19.651	0.472	0.472	0.000	0.000	0.000	0.000
129	B	130	PRO	0	-0.008	0.013	22.955	-0.340	-0.340	0.000	0.000	0.000	0.000
130	B	131	ALA	0	0.031	0.032	21.821	-0.097	-0.097	0.000	0.000	0.000	0.000
131	B	132	LEU	0	-0.017	-0.025	17.100	-0.278	-0.278	0.000	0.000	0.000	0.000
132	B	133	GLN	0	-0.042	-0.018	21.109	0.027	0.027	0.000	0.000	0.000	0.000
133	B	134	ASP	-1	-0.779	-0.848	24.299	-10.934	-10.934	0.000	0.000	0.000	0.000
134	B	135	ALA	0	-0.034	-0.021	21.421	0.035	0.035	0.000	0.000	0.000	0.000
135	B	136	TYR	0	-0.016	-0.011	19.404	0.001	0.001	0.000	0.000	0.000	0.000
136	B	137	TYR	0	0.017	-0.006	22.288	-0.081	-0.081	0.000	0.000	0.000	0.000
137	B	138	ARG	1	0.850	0.917	25.428	11.485	11.485	0.000	0.000	0.000	0.000
138	B	139	ALA	0	0.003	0.008	20.206	0.028	0.028	0.000	0.000	0.000	0.000
139	B	140	ARG	1	0.842	0.933	22.363	12.863	12.863	0.000	0.000	0.000	0.000
140	B	141	ALA	0	0.019	0.014	23.645	0.217	0.217	0.000	0.000	0.000	0.000
141	B	142	GLY	0	0.015	0.013	23.944	0.340	0.340	0.000	0.000	0.000	0.000
142	B	143	GLU	-1	-0.896	-0.936	24.075	-11.197	-11.197	0.000	0.000	0.000	0.000
143	B	144	ALA	0	0.051	0.026	19.170	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	145	ALA	0	0.005	0.018	19.699	-0.680	-0.680	0.000	0.000	0.000	0.000
145	B	146	ASN	0	0.036	0.027	19.637	-0.673	-0.673	0.000	0.000	0.000	0.000
146	B	147	PHE	0	0.034	0.026	16.893	-0.527	-0.527	0.000	0.000	0.000	0.000
147	B	148	CYS	0	-0.023	-0.018	15.587	-1.030	-1.030	0.000	0.000	0.000	0.000
148	B	149	ALA	0	-0.032	-0.002	14.830	-1.026	-1.026	0.000	0.000	0.000	0.000
149	B	150	LEU	0	0.030	0.018	15.849	-0.407	-0.407	0.000	0.000	0.000	0.000
150	B	151	ILE	0	0.002	0.010	11.314	-0.585	-0.585	0.000	0.000	0.000	0.000
151	B	152	LEU	0	-0.031	-0.014	10.051	-0.961	-0.961	0.000	0.000	0.000	0.000
152	B	153	ALA	0	0.031	0.030	11.578	-0.529	-0.529	0.000	0.000	0.000	0.000
153	B	154	TYR	0	-0.024	-0.056	13.401	0.049	0.049	0.000	0.000	0.000	0.000
154	B	155	CYS	0	-0.088	-0.034	7.730	-0.714	-0.714	0.000	0.000	0.000	0.000
155	B	156	ASN	0	-0.052	-0.003	8.247	-0.288	-0.288	0.000	0.000	0.000	0.000
156	B	157	LYS	1	0.858	0.939	4.029	30.117	30.332	0.000	-0.030	-0.184	0.000
157	B	158	THR	0	-0.010	0.001	9.111	2.067	2.067	0.000	0.000	0.000	0.000
158	B	159	VAL	0	0.041	0.018	9.921	-1.715	-1.715	0.000	0.000	0.000	0.000
159	B	160	GLY	0	-0.004	0.019	11.183	0.944	0.944	0.000	0.000	0.000	0.000
160	B	161	GLU	-1	-0.834	-0.894	6.090	-26.495	-26.495	0.000	0.000	0.000	0.000
161	B	162	LEU	0	0.025	0.028	2.613	-0.135	0.724	0.180	-0.156	-0.882	-0.001
162	B	163	GLY	0	0.039	0.008	3.239	0.239	1.442	0.072	-0.526	-0.748	-0.003
163	B	164	ASP	-1	-0.754	-0.869	1.766	-130.015	-124.919	21.586	-11.652	-15.031	-0.111
164	B	165	VAL	0	-0.006	0.003	3.220	10.185	10.350	0.081	0.378	-0.624	0.000
165	B	166	ARG	1	0.882	0.937	4.058	56.191	56.703	-0.001	-0.029	-0.483	0.000
166	B	167	GLU	-1	-0.829	-0.908	1.654	-88.631	-92.230	18.620	-8.437	-6.584	-0.097
167	B	168	THR	0	-0.028	-0.034	5.675	6.084	6.084	0.000	0.000	0.000	0.000
168	B	169	MET	0	-0.024	-0.017	7.916	3.505	3.505	0.000	0.000	0.000	0.000
169	B	170	SER	0	-0.016	-0.009	8.775	3.021	3.021	0.000	0.000	0.000	0.000
170	B	171	TYR	0	0.045	0.022	6.153	2.807	2.807	0.000	0.000	0.000	0.000
171	B	172	LEU	0	-0.011	-0.009	10.834	1.924	1.924	0.000	0.000	0.000	0.000
172	B	173	PHE	0	0.002	-0.024	13.175	1.301	1.301	0.000	0.000	0.000	0.000
173	B	174	GLN	0	-0.051	-0.021	12.752	1.979	1.979	0.000	0.000	0.000	0.000
174	B	175	HIS	0	-0.015	0.007	15.130	1.382	1.382	0.000	0.000	0.000	0.000
175	B	176	ALA	0	-0.013	-0.011	17.969	0.578	0.578	0.000	0.000	0.000	0.000
176	B	177	ASN	0	-0.032	-0.008	19.769	0.000	0.000	0.000	0.000	0.000	0.000
177	B	178	LEU	0	0.019	-0.009	18.159	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	179	ASP	-1	-0.828	-0.900	22.235	-12.903	-12.903	0.000	0.000	0.000	0.000
179	B	180	SER	0	-0.061	-0.041	24.433	0.142	0.142	0.000	0.000	0.000	0.000
180	B	181	CYS	0	-0.036	0.012	22.015	0.141	0.141	0.000	0.000	0.000	0.000
181	B	182	LYS	1	0.871	0.918	23.812	10.717	10.717	0.000	0.000	0.000	0.000
182	B	183	ARG	1	0.860	0.936	15.169	16.979	16.979	0.000	0.000	0.000	0.000
183	B	184	VAL	0	-0.014	-0.003	22.293	0.149	0.149	0.000	0.000	0.000	0.000
184	B	185	LEU	0	-0.009	-0.001	17.950	-0.236	-0.236	0.000	0.000	0.000	0.000
185	B	186	ASN	0	0.035	-0.012	22.461	0.357	0.357	0.000	0.000	0.000	0.000
186	B	187	VAL	0	-0.024	-0.014	20.874	-0.455	-0.455	0.000	0.000	0.000	0.000
187	B	188	VAL	0	0.035	0.015	23.581	0.425	0.425	0.000	0.000	0.000	0.000
188	B	189	CYS	0	-0.045	-0.002	25.200	-0.157	-0.157	0.000	0.000	0.000	0.000
189	B	190	LYS	1	0.989	0.976	27.045	9.892	9.892	0.000	0.000	0.000	0.000
190	B	191	THR	0	-0.005	-0.002	29.490	0.200	0.200	0.000	0.000	0.000	0.000
191	B	192	CYS	0	0.031	-0.002	27.289	0.219	0.219	0.000	0.000	0.000	0.000
192	B	193	GLY	0	0.057	0.055	30.024	0.085	0.085	0.000	0.000	0.000	0.000
193	B	194	GLN	0	-0.001	0.001	28.266	-0.405	-0.405	0.000	0.000	0.000	0.000
194	B	195	GLN	0	0.037	0.023	25.045	0.242	0.242	0.000	0.000	0.000	0.000
195	B	196	GLN	0	0.014	0.017	25.295	-0.361	-0.361	0.000	0.000	0.000	0.000
196	B	197	THR	0	-0.021	-0.010	20.817	-0.036	-0.036	0.000	0.000	0.000	0.000
197	B	198	THR	0	-0.026	-0.021	23.696	0.073	0.073	0.000	0.000	0.000	0.000
198	B	199	LEU	0	-0.031	-0.004	17.541	-0.020	-0.020	0.000	0.000	0.000	0.000
199	B	200	LYS	1	0.903	0.937	21.630	12.295	12.295	0.000	0.000	0.000	0.000
200	B	201	GLY	0	0.065	0.051	20.840	-0.453	-0.453	0.000	0.000	0.000	0.000
201	B	202	VAL	0	0.046	0.018	14.191	-0.270	-0.270	0.000	0.000	0.000	0.000
202	B	203	GLU	-1	-0.822	-0.885	15.554	-16.516	-16.516	0.000	0.000	0.000	0.000
203	B	204	ALA	0	-0.052	-0.020	16.502	-0.146	-0.146	0.000	0.000	0.000	0.000
204	B	205	VAL	0	0.031	0.016	15.706	0.421	0.421	0.000	0.000	0.000	0.000
205	B	206	MET	0	-0.052	0.005	10.139	-0.734	-0.734	0.000	0.000	0.000	0.000
206	B	207	TYR	0	0.020	0.025	11.739	1.667	1.667	0.000	0.000	0.000	0.000
207	B	208	MET	0	-0.024	0.005	3.042	-1.255	-0.606	0.109	-0.141	-0.617	0.000
208	B	209	GLY	0	-0.027	-0.029	8.356	1.578	1.578	0.000	0.000	0.000	0.000
209	B	210	THR	0	-0.039	-0.020	9.351	1.442	1.442	0.000	0.000	0.000	0.000
210	B	211	LEU	0	0.041	0.038	7.895	-0.439	-0.439	0.000	0.000	0.000	0.000
211	B	212	SER	0	-0.023	0.007	11.939	0.796	0.796	0.000	0.000	0.000	0.000
212	B	213	TYR	0	0.000	-0.047	15.761	-0.077	-0.077	0.000	0.000	0.000	0.000
213	B	214	GLU	-1	-0.808	-0.909	18.013	-11.944	-11.944	0.000	0.000	0.000	0.000
214	B	215	GLN	0	-0.019	-0.020	17.417	0.570	0.570	0.000	0.000	0.000	0.000
215	B	216	PHE	0	0.003	0.002	16.609	0.326	0.326	0.000	0.000	0.000	0.000
216	B	217	LYS	1	0.856	0.938	18.638	13.142	13.142	0.000	0.000	0.000	0.000
217	B	218	LYS	1	0.845	0.925	22.213	12.561	12.561	0.000	0.000	0.000	0.000
218	B	219	GLY	0	0.020	0.008	21.200	0.523	0.523	0.000	0.000	0.000	0.000
219	B	220	VAL	0	-0.064	-0.020	15.863	-0.180	-0.180	0.000	0.000	0.000	0.000
220	B	221	GLN	0	-0.015	-0.016	17.541	0.535	0.535	0.000	0.000	0.000	0.000
221	B	222	ILE	0	-0.007	-0.004	14.905	-1.014	-1.014	0.000	0.000	0.000	0.000
222	B	223	PRO	0	0.015	-0.003	15.833	0.736	0.736	0.000	0.000	0.000	0.000
223	B	224	CYS	0	-0.042	-0.004	18.758	-0.166	-0.166	0.000	0.000	0.000	0.000
224	B	225	THR	0	0.053	0.009	21.523	-0.095	-0.095	0.000	0.000	0.000	0.000
225	B	226	CYS	0	-0.072	-0.032	23.062	0.068	0.068	0.000	0.000	0.000	0.000
226	B	227	GLY	0	0.072	0.042	24.194	0.374	0.374	0.000	0.000	0.000	0.000
227	B	228	LYS	1	0.875	0.928	23.800	9.071	9.071	0.000	0.000	0.000	0.000
228	B	229	GLN	0	0.037	0.011	17.768	-0.066	-0.066	0.000	0.000	0.000	0.000
229	B	230	ALA	0	-0.057	-0.019	21.122	0.534	0.534	0.000	0.000	0.000	0.000
230	B	231	THR	0	0.016	0.015	20.777	-0.458	-0.458	0.000	0.000	0.000	0.000
231	B	232	LYS	1	0.930	0.979	14.976	16.993	16.993	0.000	0.000	0.000	0.000
232	B	233	TYR	0	0.010	-0.010	20.186	-0.381	-0.381	0.000	0.000	0.000	0.000
233	B	234	LEU	0	-0.024	0.004	20.152	0.088	0.088	0.000	0.000	0.000	0.000
234	B	235	VAL	0	-0.007	-0.014	22.236	0.353	0.353	0.000	0.000	0.000	0.000
235	B	236	GLN	0	0.029	0.001	24.771	0.423	0.423	0.000	0.000	0.000	0.000
236	B	237	GLN	0	-0.022	-0.014	20.161	-0.763	-0.763	0.000	0.000	0.000	0.000
237	B	238	GLU	-1	-0.796	-0.850	23.968	-10.445	-10.445	0.000	0.000	0.000	0.000
238	B	239	SER	0	0.009	-0.024	20.314	-0.220	-0.220	0.000	0.000	0.000	0.000
239	B	240	PRO	0	0.071	0.055	21.360	0.091	0.091	0.000	0.000	0.000	0.000
240	B	241	PHE	0	-0.007	0.011	15.668	-0.050	-0.050	0.000	0.000	0.000	0.000
241	B	242	VAL	0	-0.014	0.006	16.529	0.141	0.141	0.000	0.000	0.000	0.000
242	B	243	MET	0	-0.031	0.007	7.783	0.418	0.418	0.000	0.000	0.000	0.000
243	B	244	MET	0	-0.080	-0.018	11.863	0.295	0.295	0.000	0.000	0.000	0.000
244	B	245	SER	0	0.036	-0.010	6.509	0.149	0.149	0.000	0.000	0.000	0.000
245	B	246	ALA	0	0.002	-0.007	6.530	2.450	2.450	0.000	0.000	0.000	0.000
246	B	247	PRO	0	0.018	0.019	2.671	-5.902	-3.517	0.604	-0.808	-2.181	0.008
247	B	248	PRO	0	0.003	0.020	2.635	-1.519	2.038	3.299	-1.285	-5.571	0.016
248	B	249	ALA	0	-0.011	0.006	5.345	1.429	1.575	-0.001	-0.009	-0.136	0.000
249	B	250	GLN	0	0.017	0.014	8.478	-1.239	-1.239	0.000	0.000	0.000	0.000
250	B	251	TYR	0	0.012	-0.003	11.435	0.767	0.767	0.000	0.000	0.000	0.000
251	B	252	GLU	-1	-0.878	-0.948	13.198	-13.811	-13.811	0.000	0.000	0.000	0.000
252	B	253	LEU	0	-0.033	-0.003	12.439	-0.121	-0.121	0.000	0.000	0.000	0.000
253	B	254	LYS	1	0.833	0.900	16.499	13.299	13.299	0.000	0.000	0.000	0.000
254	B	255	HIS	0	-0.008	-0.023	20.259	-0.247	-0.247	0.000	0.000	0.000	0.000
255	B	256	GLY	0	0.003	0.012	21.883	0.363	0.363	0.000	0.000	0.000	0.000
256	B	257	THR	0	-0.067	-0.037	19.971	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	258	PHE	0	-0.039	-0.021	15.056	-0.444	-0.444	0.000	0.000	0.000	0.000
258	B	259	THR	0	0.026	0.033	17.105	0.673	0.673	0.000	0.000	0.000	0.000
259	B	260	CYS	0	0.003	0.008	13.344	0.648	0.648	0.000	0.000	0.000	0.000
260	B	261	ALA	0	-0.015	-0.002	10.844	-0.220	-0.220	0.000	0.000	0.000	0.000
261	B	262	SER	0	0.023	0.015	6.124	1.904	1.904	0.000	0.000	0.000	0.000
262	B	263	GLU	-1	-0.763	-0.856	7.299	-24.904	-24.904	0.000	0.000	0.000	0.000
263	B	264	TYR	0	-0.018	-0.029	2.386	-16.439	-11.452	7.844	-2.938	-9.893	-0.035
264	B	265	THR	0	0.015	0.009	5.082	1.799	1.896	-0.001	-0.002	-0.094	0.000
265	B	266	GLY	0	0.063	0.028	4.925	0.375	0.375	0.000	0.000	0.000	0.000
266	B	267	ASN	0	-0.026	-0.011	2.331	-4.219	-2.636	0.992	-1.155	-1.420	-0.006
267	B	268	TYR	0	0.011	0.005	2.589	-21.283	-11.628	7.299	-3.272	-13.683	0.006
268	B	269	GLN	0	0.025	0.008	3.170	-8.269	-6.492	0.140	-0.571	-1.345	-0.005
269	B	270	CYS	0	-0.021	-0.007	5.320	2.462	2.462	0.000	0.000	0.000	0.000
270	B	271	GLY	0	0.024	0.022	5.084	-0.879	-0.879	0.000	0.000	0.000	0.000
271	B	272	HIS	0	-0.059	-0.037	5.868	-0.645	-0.645	0.000	0.000	0.000	0.000
272	B	273	TYR	0	0.020	-0.021	2.312	-9.852	-8.732	3.890	-1.206	-3.803	-0.015
273	B	274	LYS	1	0.810	0.902	6.893	24.473	24.473	0.000	0.000	0.000	0.000
274	B	275	HIS	0	0.041	0.018	9.055	-0.407	-0.407	0.000	0.000	0.000	0.000
275	B	276	ILE	0	0.016	0.007	11.419	1.398	1.398	0.000	0.000	0.000	0.000
276	B	277	THR	0	-0.016	-0.030	14.040	-0.169	-0.169	0.000	0.000	0.000	0.000
277	B	278	SER	0	0.018	0.008	17.024	0.530	0.530	0.000	0.000	0.000	0.000
278	B	279	LYS	1	0.898	0.957	20.091	14.077	14.077	0.000	0.000	0.000	0.000
279	B	280	GLU	-1	-0.704	-0.827	23.366	-11.465	-11.465	0.000	0.000	0.000	0.000
280	B	281	THR	0	-0.025	-0.007	23.474	0.397	0.397	0.000	0.000	0.000	0.000
281	B	282	LEU	0	-0.035	0.014	18.168	-0.291	-0.291	0.000	0.000	0.000	0.000
282	B	283	TYR	0	-0.027	-0.040	19.246	0.467	0.467	0.000	0.000	0.000	0.000
283	B	284	CYS	0	-0.002	0.007	14.267	-1.130	-1.130	0.000	0.000	0.000	0.000
284	B	285	ILE	0	0.006	0.018	15.011	0.884	0.884	0.000	0.000	0.000	0.000
285	B	286	ASP	-1	-0.786	-0.881	13.385	-22.908	-22.908	0.000	0.000	0.000	0.000
286	B	287	GLY	0	0.089	0.053	14.269	0.646	0.646	0.000	0.000	0.000	0.000
287	B	288	ALA	0	-0.029	-0.021	15.532	0.539	0.539	0.000	0.000	0.000	0.000
288	B	289	LEU	0	-0.039	0.003	17.566	0.865	0.865	0.000	0.000	0.000	0.000
289	B	290	LEU	0	-0.010	0.000	18.047	-0.714	-0.714	0.000	0.000	0.000	0.000
290	B	291	THR	0	0.011	0.009	18.044	0.465	0.465	0.000	0.000	0.000	0.000
291	B	292	LYS	1	0.878	0.945	19.929	10.971	10.971	0.000	0.000	0.000	0.000
292	B	293	SER	0	-0.006	-0.005	19.899	0.117	0.117	0.000	0.000	0.000	0.000
293	B	294	SER	0	0.059	0.026	22.189	-0.265	-0.265	0.000	0.000	0.000	0.000
294	B	295	GLU	-1	-0.774	-0.848	20.798	-12.819	-12.819	0.000	0.000	0.000	0.000
295	B	296	TYR	0	-0.031	-0.025	12.572	0.380	0.380	0.000	0.000	0.000	0.000
296	B	297	LYS	1	0.888	0.954	15.413	15.054	15.054	0.000	0.000	0.000	0.000
297	B	298	GLY	0	0.024	0.014	12.072	0.273	0.273	0.000	0.000	0.000	0.000
298	B	299	PRO	0	-0.007	0.001	6.990	0.492	0.492	0.000	0.000	0.000	0.000
299	B	300	ILE	0	0.020	0.014	7.269	-2.541	-2.541	0.000	0.000	0.000	0.000
300	B	301	THR	0	-0.035	-0.020	2.856	-5.008	-3.812	0.333	-0.378	-1.151	-0.003
301	B	302	ASP	-1	-0.675	-0.798	5.202	-44.269	-44.156	-0.001	-0.002	-0.110	0.000
302	B	303	VAL	0	-0.020	-0.003	7.830	0.979	0.979	0.000	0.000	0.000	0.000
303	B	304	PHE	0	0.023	-0.002	9.907	-0.110	-0.110	0.000	0.000	0.000	0.000
304	B	305	TYR	0	0.016	-0.025	14.181	1.185	1.185	0.000	0.000	0.000	0.000
305	B	306	LYS	1	0.872	0.941	17.768	12.557	12.557	0.000	0.000	0.000	0.000
306	B	307	GLU	-1	-0.773	-0.830	21.041	-12.595	-12.595	0.000	0.000	0.000	0.000
307	B	308	ASN	0	-0.032	-0.034	23.016	0.065	0.065	0.000	0.000	0.000	0.000
308	B	309	SER	0	-0.019	-0.038	26.264	0.036	0.036	0.000	0.000	0.000	0.000
309	B	310	TYR	0	-0.010	0.008	24.701	0.211	0.211	0.000	0.000	0.000	0.000
310	B	311	THR	0	-0.002	-0.014	27.286	-0.015	-0.015	0.000	0.000	0.000	0.000
311	B	312	THR	0	0.001	0.015	26.879	0.161	0.161	0.000	0.000	0.000	0.000
312	B	313	THR	0	0.004	-0.004	28.605	0.243	0.243	0.000	0.000	0.000	0.000
313	B	314	ILE	0	-0.034	-0.019	26.508	0.368	0.368	0.000	0.000	0.000	0.000
314	B	315	LYS	0	0.030	0.045	30.653	-0.535	-0.535	0.000	0.000	0.000	0.000
315	B	601	HOH	0	-0.040	-0.046	22.175	-0.024	-0.024	0.000	0.000	0.000	0.000
316	B	602	HOH	0	-0.051	-0.062	18.744	-0.247	-0.247	0.000	0.000	0.000	0.000
317	B	603	HOH	0	-0.011	0.007	25.308	-0.019	-0.019	0.000	0.000	0.000	0.000
318	B	604	HOH	0	-0.038	-0.031	28.114	-0.021	-0.021	0.000	0.000	0.000	0.000
319	B	605	HOH	0	-0.022	-0.007	23.935	0.124	0.124	0.000	0.000	0.000	0.000
320	B	606	HOH	0	-0.028	-0.027	3.083	-4.490	-3.979	0.050	-0.229	-0.331	-0.001
321	B	607	HOH	0	-0.010	-0.012	18.383	0.408	0.408	0.000	0.000	0.000	0.000
322	B	608	HOH	0	-0.028	-0.029	18.227	-0.032	-0.032	0.000	0.000	0.000	0.000
323	B	609	HOH	0	0.029	0.008	17.717	-0.360	-0.360	0.000	0.000	0.000	0.000
324	B	610	HOH	0	-0.001	-0.010	9.322	0.815	0.815	0.000	0.000	0.000	0.000
325	B	611	HOH	0	-0.003	0.009	16.123	-0.043	-0.043	0.000	0.000	0.000	0.000
326	B	612	HOH	0	-0.006	-0.009	20.586	0.247	0.247	0.000	0.000	0.000	0.000
327	B	613	HOH	0	-0.032	-0.027	36.445	-0.054	-0.054	0.000	0.000	0.000	0.000
328	B	614	HOH	0	-0.029	-0.026	25.219	-0.194	-0.194	0.000	0.000	0.000	0.000
329	B	615	HOH	0	-0.017	-0.018	12.997	-0.398	-0.398	0.000	0.000	0.000	0.000
330	B	616	HOH	0	-0.022	-0.022	4.263	0.069	0.120	0.000	-0.007	-0.044	0.000
331	B	617	HOH	0	0.002	0.001	29.957	-0.155	-0.155	0.000	0.000	0.000	0.000
332	B	618	HOH	0	-0.008	-0.013	25.415	0.064	0.064	0.000	0.000	0.000	0.000
333	B	619	HOH	0	-0.022	-0.031	18.819	-0.262	-0.262	0.000	0.000	0.000	0.000
334	B	620	HOH	0	0.010	0.006	25.010	0.049	0.049	0.000	0.000	0.000	0.000
335	B	621	HOH	0	-0.005	-0.010	8.138	0.055	0.055	0.000	0.000	0.000	0.000
336	B	622	HOH	0	-0.050	-0.034	24.332	0.185	0.185	0.000	0.000	0.000	0.000
337	B	623	HOH	0	-0.046	-0.035	29.536	0.047	0.047	0.000	0.000	0.000	0.000
338	B	624	HOH	0	-0.001	-0.011	29.926	-0.116	-0.116	0.000	0.000	0.000	0.000
339	B	625	HOH	0	-0.043	-0.026	10.638	0.640	0.640	0.000	0.000	0.000	0.000
340	B	626	HOH	0	-0.040	-0.040	22.740	-0.147	-0.147	0.000	0.000	0.000	0.000
341	B	627	HOH	0	-0.013	-0.022	22.603	-0.154	-0.154	0.000	0.000	0.000	0.000
342	B	628	HOH	0	-0.004	-0.008	7.371	0.621	0.621	0.000	0.000	0.000	0.000
343	B	629	HOH	0	-0.003	-0.007	22.728	-0.033	-0.033	0.000	0.000	0.000	0.000
344	B	630	HOH	0	-0.001	-0.014	40.758	-0.065	-0.065	0.000	0.000	0.000	0.000
345	B	631	HOH	0	-0.040	-0.031	19.405	0.120	0.120	0.000	0.000	0.000	0.000
346	B	632	HOH	0	0.015	0.013	23.416	-0.252	-0.252	0.000	0.000	0.000	0.000
347	B	633	HOH	0	-0.032	-0.032	7.918	0.482	0.482	0.000	0.000	0.000	0.000
348	B	634	HOH	0	0.024	0.015	16.786	0.163	0.163	0.000	0.000	0.000	0.000
349	B	635	HOH	0	0.016	-0.003	22.406	0.196	0.196	0.000	0.000	0.000	0.000
350	B	636	HOH	0	-0.021	-0.026	12.352	0.074	0.074	0.000	0.000	0.000	0.000
351	B	637	HOH	0	-0.022	-0.011	24.037	-0.022	-0.022	0.000	0.000	0.000	0.000
352	B	638	HOH	0	-0.025	-0.036	3.574	-3.447	-3.162	0.007	-0.105	-0.187	0.000
353	B	639	HOH	0	-0.011	-0.020	10.253	0.737	0.737	0.000	0.000	0.000	0.000
354	B	640	HOH	0	0.008	0.010	10.613	-0.003	-0.003	0.000	0.000	0.000	0.000
355	B	641	HOH	0	0.008	-0.015	21.497	-0.037	-0.037	0.000	0.000	0.000	0.000
356	B	642	HOH	0	0.023	0.019	25.330	-0.183	-0.183	0.000	0.000	0.000	0.000
357	B	643	HOH	0	0.010	-0.007	16.810	0.109	0.109	0.000	0.000	0.000	0.000
358	B	644	HOH	0	-0.022	-0.023	8.520	0.638	0.638	0.000	0.000	0.000	0.000
359	B	645	HOH	0	-0.032	-0.034	42.189	0.078	0.078	0.000	0.000	0.000	0.000
360	B	646	HOH	0	-0.043	-0.047	19.927	0.258	0.258	0.000	0.000	0.000	0.000
361	B	647	HOH	0	-0.011	-0.017	12.796	-0.307	-0.307	0.000	0.000	0.000	0.000
362	B	648	HOH	0	-0.036	-0.027	19.632	0.221	0.221	0.000	0.000	0.000	0.000
363	B	649	HOH	0	-0.004	-0.011	11.104	0.305	0.305	0.000	0.000	0.000	0.000
364	B	650	HOH	0	-0.025	-0.018	16.706	0.223	0.223	0.000	0.000	0.000	0.000
365	B	651	HOH	0	-0.032	-0.038	23.875	-0.028	-0.028	0.000	0.000	0.000	0.000
366	B	652	HOH	0	0.005	0.002	12.461	0.409	0.409	0.000	0.000	0.000	0.000
367	B	653	HOH	0	-0.042	-0.037	11.566	-0.448	-0.448	0.000	0.000	0.000	0.000
368	B	654	HOH	0	0.041	0.022	8.361	-1.275	-1.275	0.000	0.000	0.000	0.000
369	B	655	HOH	0	0.000	-0.007	27.511	-0.051	-0.051	0.000	0.000	0.000	0.000
370	B	656	HOH	0	0.033	0.025	14.588	-0.153	-0.153	0.000	0.000	0.000	0.000
371	B	657	HOH	0	-0.033	-0.028	22.997	-0.069	-0.069	0.000	0.000	0.000	0.000
372	B	658	HOH	0	0.011	0.011	25.563	-0.122	-0.122	0.000	0.000	0.000	0.000
373	B	659	HOH	0	-0.033	-0.028	21.084	0.208	0.208	0.000	0.000	0.000	0.000
374	B	660	HOH	0	0.030	0.017	24.483	-0.154	-0.154	0.000	0.000	0.000	0.000
375	B	661	HOH	0	0.022	0.014	15.214	0.243	0.243	0.000	0.000	0.000	0.000
376	B	662	HOH	0	0.000	0.004	33.243	0.092	0.092	0.000	0.000	0.000	0.000
377	B	663	HOH	0	-0.001	-0.015	11.832	0.260	0.260	0.000	0.000	0.000	0.000
378	B	664	HOH	0	0.012	0.011	15.467	-0.074	-0.074	0.000	0.000	0.000	0.000
379	B	665	HOH	0	-0.004	-0.005	8.658	0.513	0.513	0.000	0.000	0.000	0.000
380	B	666	HOH	0	-0.009	-0.015	25.354	-0.056	-0.056	0.000	0.000	0.000	0.000
381	B	667	HOH	0	-0.019	-0.021	26.765	0.005	0.005	0.000	0.000	0.000	0.000
382	B	668	HOH	0	-0.032	-0.034	30.642	-0.060	-0.060	0.000	0.000	0.000	0.000
383	B	669	HOH	0	-0.035	-0.023	12.286	-0.103	-0.103	0.000	0.000	0.000	0.000
384	B	670	HOH	0	0.024	0.024	13.703	0.516	0.516	0.000	0.000	0.000	0.000
385	B	671	HOH	0	-0.026	-0.023	17.115	-0.299	-0.299	0.000	0.000	0.000	0.000
386	B	672	HOH	0	0.012	0.005	9.659	0.562	0.562	0.000	0.000	0.000	0.000
387	B	673	HOH	0	-0.016	-0.018	30.030	-0.114	-0.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #388(B:501:JW9 )