FMO DATABASE

FMODB ID: 8225Y

Calculation Name: 7SDR-A-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: A

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	378
LigandResidueName	JW9
LigandFragmentNumber	378
LigandCharge	JW9=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4892584.197439
FMO2-HF: Nuclear repulsion	4759824.138048
FMO2-HF: Total energy	-132760.059391
FMO2-MP2: Total energy	-133137.446484

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.
-173.081	-146.029	72.188	-34.399	-64.839	0.264

Interactive mode: IFIE and PIEDA for fragment #378(A:501:JW9 )

Summations of interaction energy for fragment #378(A: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.
-173.081	-146.029	72.188	-34.399	-64.839	-0.264

Interaction energy analysis for fragmet #378(A:501:JW9 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.738 / q_NPA : 0.836

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	2	VAL	0	0.013	-0.002	49.467	0.017	0.017	0.000	0.000	0.000	0.000
2	A	3	ARG	1	0.901	0.948	47.592	6.362	6.362	0.000	0.000	0.000	0.000
3	A	4	THR	0	-0.032	-0.029	46.553	-0.080	-0.080	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.002	0.012	41.321	0.084	0.084	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.924	0.963	43.493	6.498	6.498	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.001	0.015	38.020	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.009	0.002	36.731	0.182	0.182	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.029	0.018	33.973	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.002	-0.003	29.966	0.046	0.046	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.036	0.011	27.466	-0.192	-0.192	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.708	-0.819	26.627	-10.092	-10.092	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.029	-0.005	28.064	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.055	-0.007	29.554	0.068	0.068	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.042	-0.024	32.215	0.509	0.509	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.049	-0.010	33.892	-0.154	-0.154	0.000	0.000	0.000	0.000
16	A	17	HIS	0	-0.024	-0.020	34.564	0.407	0.407	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.024	-0.016	38.194	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.004	0.034	37.963	0.266	0.266	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.048	-0.027	41.414	0.026	0.026	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.012	0.016	39.511	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.791	-0.885	42.857	-6.343	-6.343	0.000	0.000	0.000	0.000
22	A	23	MET	0	-0.058	-0.035	43.433	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.080	-0.047	44.252	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.022	-0.002	41.497	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.027	-0.030	36.295	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.049	-0.001	34.717	0.140	0.140	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.009	-0.004	33.732	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.059	-0.026	34.599	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.036	-0.001	37.933	0.181	0.181	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.054	0.008	34.233	0.087	0.087	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.041	0.041	32.405	-0.164	-0.164	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.029	-0.033	27.606	0.040	0.040	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.001	-0.001	29.617	0.099	0.099	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.064	-0.036	24.942	-0.176	-0.176	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.022	0.024	28.727	0.189	0.189	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.870	-0.922	28.391	-9.888	-9.888	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.004	-0.013	24.810	-0.306	-0.306	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.067	-0.030	24.734	-0.320	-0.320	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.815	-0.886	25.899	-10.106	-10.106	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.000	-0.006	27.763	0.168	0.168	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.018	-0.003	29.141	0.381	0.381	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.913	0.938	29.738	9.691	9.691	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.015	0.004	32.711	0.185	0.185	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.892	0.938	35.875	7.011	7.011	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.013	0.015	39.154	-0.083	-0.083	0.000	0.000	0.000	0.000
46	A	47	HIS	0	0.057	0.051	40.061	0.119	0.119	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.081	0.033	41.664	-0.075	-0.075	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.048	-0.038	40.412	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.020	0.011	36.880	-0.058	-0.058	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.820	-0.906	39.817	-6.870	-6.870	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.004	-0.004	41.250	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.884	0.957	36.068	7.781	7.781	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.030	0.000	32.135	0.244	0.244	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.031	-0.013	31.981	-0.234	-0.234	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.031	0.008	26.336	0.033	0.033	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.004	0.002	29.425	0.065	0.065	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.002	-0.008	24.767	-0.265	-0.265	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.019	-0.002	26.341	0.292	0.292	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.051	-0.014	29.264	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.764	-0.887	31.933	-7.979	-7.979	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.844	-0.919	32.827	-8.626	-8.626	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.030	-0.017	33.543	-0.093	-0.093	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.013	0.011	31.002	-0.252	-0.252	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.806	0.890	28.767	8.509	8.509	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.003	0.014	28.509	-0.373	-0.373	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.740	-0.838	29.732	-9.001	-9.001	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.002	-0.009	25.598	-0.305	-0.305	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.037	-0.018	23.639	-0.514	-0.514	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.894	-0.951	25.325	-9.630	-9.630	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.009	-0.017	24.879	-0.399	-0.399	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.064	-0.062	20.780	-0.566	-0.566	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.044	0.007	20.483	-0.810	-0.810	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.026	0.000	18.266	-0.429	-0.429	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.035	0.015	20.862	0.248	0.248	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.815	-0.850	17.145	-14.107	-14.107	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.064	0.009	20.334	-0.046	-0.046	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.054	-0.033	17.870	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.004	0.001	16.007	-0.266	-0.266	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.005	0.002	18.945	-0.412	-0.412	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.050	0.022	21.343	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.817	0.905	13.512	16.574	16.574	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.062	0.025	17.252	-0.715	-0.715	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.018	0.009	18.622	-0.079	-0.079	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.023	-0.023	17.890	0.173	0.173	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.011	0.003	15.504	-0.067	-0.067	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.047	0.024	17.213	-0.160	-0.160	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.029	-0.019	20.293	0.543	0.543	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.019	-0.026	17.250	0.540	0.540	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.002	-0.009	16.174	0.329	0.329	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.859	0.939	18.804	11.643	11.643	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.887	0.953	21.298	12.432	12.432	0.000	0.000	0.000	0.000
92	A	93	TRP	0	-0.063	-0.036	13.112	-0.081	-0.081	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.896	0.951	20.415	13.008	13.008	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.044	-0.002	17.837	-1.109	-1.109	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.016	0.002	19.503	0.584	0.584	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.042	0.062	21.226	-0.342	-0.342	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.014	0.003	19.650	0.438	0.438	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.002	0.009	21.416	-0.643	-0.643	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.045	0.023	23.307	-0.090	-0.090	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.050	-0.010	18.699	0.078	0.078	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.012	-0.009	19.948	0.314	0.314	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.019	-0.003	16.426	-1.261	-1.261	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.000	-0.014	13.766	0.700	0.700	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.921	0.975	15.842	13.872	13.872	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.016	0.011	10.593	0.909	0.909	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.001	-0.011	14.485	1.370	1.370	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.841	-0.906	13.223	-18.760	-18.760	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.017	-0.016	8.317	-0.963	-0.963	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.058	0.042	9.003	-3.414	-3.414	0.000	0.000	0.000	0.000
110	A	111	CYS	0	0.006	0.015	7.799	-0.885	-0.885	0.000	0.000	0.000	0.000
111	A	112	TYR	0	0.002	-0.006	5.295	0.023	0.023	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.031	0.020	7.021	1.232	1.232	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.006	0.003	10.509	1.640	1.640	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.004	-0.006	8.048	1.730	1.730	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.010	0.018	9.629	1.148	1.148	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.029	0.012	11.154	1.544	1.544	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.015	-0.008	13.649	1.404	1.404	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.036	-0.020	11.951	1.170	1.170	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.034	0.013	14.558	1.148	1.148	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.079	-0.029	16.868	1.917	1.917	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.037	-0.012	16.609	1.473	1.473	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.001	0.020	15.356	0.268	0.268	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.882	-0.938	19.392	-12.101	-12.101	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.012	-0.011	17.605	-0.267	-0.267	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.921	0.983	21.611	11.998	11.998	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.035	0.006	16.638	-0.247	-0.247	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.035	0.011	21.337	0.963	0.963	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.076	0.038	19.467	0.491	0.491	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.018	0.004	22.760	-0.327	-0.327	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.033	0.036	21.584	-0.099	-0.099	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.014	-0.017	16.835	-0.240	-0.240	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.039	-0.023	20.858	0.057	0.057	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.801	-0.867	24.053	-10.959	-10.959	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.018	-0.012	21.156	0.044	0.044	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.024	-0.010	19.622	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	137	TYR	0	0.018	-0.004	22.274	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.870	0.933	25.120	11.635	11.635	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.009	0.002	20.335	0.069	0.069	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.841	0.922	22.487	12.826	12.826	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.007	0.007	23.944	0.229	0.229	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.000	0.005	24.129	0.375	0.375	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.855	-0.911	23.997	-11.316	-11.316	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.048	0.023	19.204	0.059	0.059	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.004	0.021	19.726	-0.716	-0.716	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.057	0.026	19.693	-0.545	-0.545	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.038	0.021	16.939	-0.543	-0.543	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.041	-0.027	15.465	-0.999	-0.999	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.017	0.008	14.653	-1.023	-1.023	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.024	0.015	15.609	-0.409	-0.409	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.002	0.014	10.992	-0.576	-0.576	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.029	-0.010	9.990	-0.992	-0.992	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.022	0.022	11.352	-0.475	-0.475	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.028	-0.050	13.226	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	CYS	0	-0.060	-0.020	7.533	-0.522	-0.522	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.066	-0.032	8.096	-0.891	-0.891	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.854	0.948	3.380	33.146	33.810	0.010	-0.256	-0.418	0.002
157	A	158	THR	0	-0.037	-0.041	8.967	1.886	1.886	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.026	-0.003	9.914	-1.706	-1.706	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.019	0.004	10.863	0.882	0.882	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.801	-0.860	5.874	-27.602	-27.602	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.019	0.017	3.879	-0.286	0.023	0.001	-0.037	-0.273	0.000
162	A	163	GLY	0	0.046	0.016	3.253	-0.676	0.904	0.105	-0.750	-0.934	-0.005
163	A	164	ASP	-1	-0.804	-0.891	1.747	-128.085	-125.180	24.492	-11.979	-15.418	-0.117
164	A	165	VAL	0	0.016	0.008	3.211	9.877	9.926	0.099	0.492	-0.640	0.000
165	A	166	ARG	1	0.927	0.959	4.305	50.406	50.837	-0.001	-0.012	-0.417	0.000
166	A	167	GLU	-1	-0.813	-0.852	1.572	-80.645	-87.818	23.913	-10.750	-5.990	-0.101
167	A	168	THR	0	0.010	-0.010	5.717	6.204	6.204	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.019	-0.011	7.778	3.311	3.311	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.055	-0.022	8.091	2.889	2.889	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.056	0.023	5.880	3.004	3.004	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.016	-0.014	10.793	1.980	1.980	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.004	-0.027	13.120	1.212	1.212	0.000	0.000	0.000	0.000
173	A	174	GLN	0	-0.037	-0.012	12.578	1.996	1.996	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.031	-0.006	14.671	1.542	1.542	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.019	-0.014	17.834	0.592	0.592	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.019	0.002	19.699	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.016	0.000	18.227	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.840	-0.917	22.305	-12.832	-12.832	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.047	-0.023	24.628	0.142	0.142	0.000	0.000	0.000	0.000
180	A	181	CYS	0	-0.054	-0.006	22.145	0.056	0.056	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.830	0.899	23.876	10.651	10.651	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.823	0.924	15.533	16.548	16.548	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.040	-0.015	22.429	0.134	0.134	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.021	0.013	18.129	-0.244	-0.244	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.037	-0.001	22.486	0.367	0.367	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.003	-0.003	20.500	-0.415	-0.415	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.019	0.005	23.241	0.486	0.486	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.045	0.001	24.242	-0.280	-0.280	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.971	0.972	25.732	10.266	10.266	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.006	-0.003	27.212	0.133	0.133	0.000	0.000	0.000	0.000
191	A	192	CYS	0	0.031	-0.018	25.487	0.207	0.207	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.069	0.065	28.472	0.138	0.138	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.021	0.022	27.488	-0.468	-0.468	0.000	0.000	0.000	0.000
194	A	195	GLN	0	0.000	0.005	22.858	-0.221	-0.221	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.040	0.049	24.968	-0.206	-0.206	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.014	-0.017	21.986	0.049	0.049	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.008	-0.004	23.855	0.107	0.107	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.000	0.022	17.557	0.077	0.077	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.954	0.957	21.579	11.774	11.774	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.067	0.051	20.422	-0.455	-0.455	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.019	0.001	13.708	-0.240	-0.240	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.917	-0.966	15.384	-17.012	-17.012	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.040	-0.025	16.468	0.028	0.028	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.022	0.016	15.744	0.389	0.389	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.031	0.007	9.843	-0.590	-0.590	0.000	0.000	0.000	0.000
206	A	207	TYR	0	0.026	0.012	12.109	1.380	1.380	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.015	0.011	3.423	-1.677	-1.248	0.023	-0.083	-0.369	0.000
208	A	209	GLY	0	-0.041	-0.029	8.735	1.368	1.368	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.058	-0.033	9.713	1.325	1.325	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.058	0.041	8.325	-0.469	-0.469	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.026	0.017	12.335	0.786	0.786	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.012	-0.042	16.161	-0.112	-0.112	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.799	-0.903	18.358	-11.691	-11.691	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.027	-0.027	17.705	0.620	0.620	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.001	0.002	16.570	0.297	0.297	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.857	0.943	18.925	12.831	12.831	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.860	0.940	22.512	12.293	12.293	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.014	0.011	21.321	0.485	0.485	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.056	-0.022	15.892	-0.105	-0.105	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.048	-0.032	17.079	0.509	0.509	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.013	0.008	14.231	-1.016	-1.016	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.005	0.005	13.881	0.805	0.805	0.000	0.000	0.000	0.000
223	A	224	CYS	0	-0.048	-0.006	16.936	-0.073	-0.073	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.069	0.010	19.534	-0.175	-0.175	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.014	0.014	21.238	0.033	0.033	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.056	0.043	20.723	0.393	0.393	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.927	0.958	20.928	9.977	9.977	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.017	0.006	16.403	-0.694	-0.694	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.031	-0.012	19.703	0.632	0.632	0.000	0.000	0.000	0.000
230	A	231	THR	0	0.012	0.010	19.798	-0.429	-0.429	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.929	0.980	15.118	16.664	16.664	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.007	-0.002	20.118	-0.363	-0.363	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.014	0.013	20.329	0.101	0.101	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.010	0.004	22.374	0.363	0.363	0.000	0.000	0.000	0.000
235	A	236	GLN	0	0.014	-0.013	24.894	0.423	0.423	0.000	0.000	0.000	0.000
236	A	237	GLN	0	0.001	-0.001	20.333	-0.677	-0.677	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.808	-0.856	24.172	-10.339	-10.339	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.034	-0.006	20.474	-0.199	-0.199	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.037	0.039	21.632	0.123	0.123	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.020	0.007	15.838	-0.048	-0.048	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.038	0.000	16.740	0.118	0.118	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.005	0.022	8.018	0.274	0.274	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.061	0.024	12.137	0.317	0.317	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.021	-0.014	6.758	0.124	0.124	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.024	0.008	6.812	2.214	2.214	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.012	0.015	2.735	-5.175	-3.223	0.378	-0.607	-1.721	0.005
247	A	248	PRO	0	0.009	0.018	2.800	-1.022	2.029	3.538	-1.206	-5.383	0.014
248	A	249	ALA	0	0.009	0.014	5.543	1.292	1.292	0.000	0.000	0.000	0.000
249	A	250	GLN	0	-0.028	-0.012	8.346	0.059	0.059	0.000	0.000	0.000	0.000
250	A	251	TYR	0	-0.015	-0.019	11.660	0.565	0.565	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.846	-0.916	13.449	-13.523	-13.523	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.036	-0.005	12.771	-0.178	-0.178	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.868	0.929	16.846	12.834	12.834	0.000	0.000	0.000	0.000
254	A	255	HIS	0	0.018	-0.002	20.608	-0.230	-0.230	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.022	0.013	22.332	0.351	0.351	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.094	-0.060	20.213	0.025	0.025	0.000	0.000	0.000	0.000
257	A	258	PHE	0	-0.065	-0.037	15.303	-0.371	-0.371	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.003	0.011	17.405	0.518	0.518	0.000	0.000	0.000	0.000
259	A	260	CYS	0	-0.009	-0.005	13.527	0.529	0.529	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.021	-0.005	11.142	-0.177	-0.177	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.010	-0.006	6.312	1.804	1.804	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.791	-0.885	7.419	-24.369	-24.369	0.000	0.000	0.000	0.000
263	A	264	TYR	0	-0.040	-0.045	2.488	-16.477	-10.988	5.574	-2.598	-8.466	-0.035
264	A	265	THR	0	-0.008	-0.001	5.416	1.795	1.795	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.033	0.004	5.237	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.002	-0.004	2.384	-3.256	-2.163	0.772	-0.746	-1.120	-0.003
267	A	268	TYR	0	-0.005	-0.005	2.666	-21.117	-10.698	10.001	-3.790	-16.631	0.006
268	A	269	GLN	0	0.015	0.014	2.720	-11.772	-9.584	0.563	-0.424	-2.328	-0.014
269	A	270	CYS	0	0.006	-0.005	5.554	1.993	1.993	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.013	0.011	5.276	0.326	0.326	0.000	0.000	0.000	0.000
271	A	272	HIS	0	-0.065	-0.044	6.029	-1.647	-1.647	0.000	0.000	0.000	0.000
272	A	273	TYR	0	-0.008	-0.027	2.509	-10.518	-8.642	2.535	-1.058	-3.352	-0.015
273	A	274	LYS	1	0.842	0.924	6.977	23.963	23.963	0.000	0.000	0.000	0.000
274	A	275	HIS	0	0.051	0.023	9.250	-0.554	-0.554	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.001	0.004	11.809	1.463	1.463	0.000	0.000	0.000	0.000
276	A	277	THR	0	-0.008	-0.033	14.256	-0.231	-0.231	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.052	0.039	17.286	0.584	0.584	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.849	0.923	20.404	13.981	13.981	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.743	-0.859	23.680	-11.350	-11.350	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.028	-0.016	23.772	0.398	0.398	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.045	0.002	18.574	-0.314	-0.314	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.042	-0.058	19.502	0.414	0.414	0.000	0.000	0.000	0.000
283	A	284	CYS	0	-0.034	-0.006	13.735	-0.889	-0.889	0.000	0.000	0.000	0.000
284	A	285	ILE	0	-0.011	-0.012	15.201	0.842	0.842	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.775	-0.871	13.263	-22.629	-22.629	0.000	0.000	0.000	0.000
286	A	287	GLY	0	0.077	0.040	14.327	0.597	0.597	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.024	-0.014	15.564	0.547	0.547	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.017	0.013	17.549	0.943	0.943	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.006	0.008	18.069	-0.697	-0.697	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.024	-0.006	18.334	0.445	0.445	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.890	0.947	20.111	10.866	10.866	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.023	-0.016	20.245	0.165	0.165	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.046	0.015	22.638	-0.180	-0.180	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.867	-0.923	21.197	-12.044	-12.044	0.000	0.000	0.000	0.000
295	A	296	TYR	0	-0.004	-0.017	12.099	-0.136	-0.136	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.877	0.920	15.653	14.573	14.573	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.047	0.026	12.539	0.354	0.354	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.028	-0.005	7.008	0.520	0.520	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.038	0.033	7.566	-2.365	-2.365	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.041	-0.023	3.015	-3.993	-3.071	0.129	-0.229	-0.822	-0.001
301	A	302	ASP	-1	-0.698	-0.828	5.511	-41.575	-41.575	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.003	0.000	8.038	0.947	0.947	0.000	0.000	0.000	0.000
303	A	304	PHE	0	0.020	-0.003	10.130	0.006	0.006	0.000	0.000	0.000	0.000
304	A	305	TYR	0	0.018	-0.018	14.410	1.104	1.104	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.878	0.947	18.006	12.382	12.382	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.778	-0.829	21.302	-12.399	-12.399	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.032	-0.038	23.227	0.080	0.080	0.000	0.000	0.000	0.000
308	A	309	SER	0	-0.011	-0.035	26.440	0.033	0.033	0.000	0.000	0.000	0.000
309	A	310	TYR	0	-0.017	-0.008	25.112	0.185	0.185	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.013	-0.021	27.512	-0.026	-0.026	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.018	-0.005	27.131	0.223	0.223	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.014	-0.024	28.874	0.209	0.209	0.000	0.000	0.000	0.000
313	A	314	ILE	0	0.000	0.007	27.049	0.334	0.334	0.000	0.000	0.000	0.000
314	A	315	LYS	0	-0.014	0.013	31.167	0.072	0.072	0.000	0.000	0.000	0.000
315	A	602	HOH	0	-0.032	-0.039	24.202	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	603	HOH	0	-0.015	-0.016	29.641	-0.148	-0.148	0.000	0.000	0.000	0.000
317	A	604	HOH	0	-0.002	-0.007	25.821	-0.116	-0.116	0.000	0.000	0.000	0.000
318	A	605	HOH	0	-0.043	-0.030	21.053	-0.020	-0.020	0.000	0.000	0.000	0.000
319	A	606	HOH	0	-0.019	-0.010	25.151	0.155	0.155	0.000	0.000	0.000	0.000
320	A	607	HOH	0	0.034	0.019	16.505	0.102	0.102	0.000	0.000	0.000	0.000
321	A	608	HOH	0	-0.037	-0.029	28.052	-0.036	-0.036	0.000	0.000	0.000	0.000
322	A	609	HOH	0	-0.011	-0.013	24.870	-0.088	-0.088	0.000	0.000	0.000	0.000
323	A	610	HOH	0	-0.063	-0.052	29.491	0.037	0.037	0.000	0.000	0.000	0.000
324	A	611	HOH	0	0.000	-0.031	14.459	0.491	0.491	0.000	0.000	0.000	0.000
325	A	612	HOH	0	-0.014	-0.010	28.685	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	613	HOH	0	-0.002	-0.016	3.230	-4.519	-4.129	0.027	-0.163	-0.253	-0.001
327	A	614	HOH	0	-0.026	-0.016	23.618	-0.034	-0.034	0.000	0.000	0.000	0.000
328	A	615	HOH	0	-0.048	-0.042	43.299	0.057	0.057	0.000	0.000	0.000	0.000
329	A	616	HOH	0	-0.005	-0.015	23.001	-0.143	-0.143	0.000	0.000	0.000	0.000
330	A	617	HOH	0	-0.018	-0.026	10.104	0.780	0.780	0.000	0.000	0.000	0.000
331	A	618	HOH	0	0.001	-0.004	31.169	-0.026	-0.026	0.000	0.000	0.000	0.000
332	A	619	HOH	0	-0.024	-0.011	22.472	-0.165	-0.165	0.000	0.000	0.000	0.000
333	A	620	HOH	0	-0.031	-0.031	29.213	-0.031	-0.031	0.000	0.000	0.000	0.000
334	A	621	HOH	0	-0.029	-0.031	7.672	1.005	1.005	0.000	0.000	0.000	0.000
335	A	622	HOH	0	-0.013	-0.011	32.961	0.099	0.099	0.000	0.000	0.000	0.000
336	A	623	HOH	0	-0.001	-0.032	31.485	-0.050	-0.050	0.000	0.000	0.000	0.000
337	A	624	HOH	0	-0.008	-0.009	24.110	-0.153	-0.153	0.000	0.000	0.000	0.000
338	A	625	HOH	0	0.024	0.009	42.348	0.049	0.049	0.000	0.000	0.000	0.000
339	A	626	HOH	0	-0.030	-0.021	36.435	-0.047	-0.047	0.000	0.000	0.000	0.000
340	A	627	HOH	0	0.001	-0.005	23.036	0.187	0.187	0.000	0.000	0.000	0.000
341	A	628	HOH	0	-0.032	-0.017	23.910	0.146	0.146	0.000	0.000	0.000	0.000
342	A	629	HOH	0	-0.052	-0.041	22.376	0.044	0.044	0.000	0.000	0.000	0.000
343	A	630	HOH	0	-0.018	-0.017	12.983	0.458	0.458	0.000	0.000	0.000	0.000
344	A	631	HOH	0	-0.035	-0.037	22.569	-0.149	-0.149	0.000	0.000	0.000	0.000
345	A	632	HOH	0	0.000	-0.011	12.028	0.137	0.137	0.000	0.000	0.000	0.000
346	A	633	HOH	0	0.018	-0.003	9.402	0.101	0.101	0.000	0.000	0.000	0.000
347	A	634	HOH	0	0.027	0.018	31.522	-0.056	-0.056	0.000	0.000	0.000	0.000
348	A	635	HOH	0	-0.037	-0.030	13.184	-0.424	-0.424	0.000	0.000	0.000	0.000
349	A	636	HOH	0	-0.015	-0.022	30.402	-0.132	-0.132	0.000	0.000	0.000	0.000
350	A	637	HOH	0	0.012	-0.007	24.281	-0.124	-0.124	0.000	0.000	0.000	0.000
351	A	638	HOH	0	-0.050	-0.040	21.488	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	639	HOH	0	-0.031	-0.020	14.031	0.104	0.104	0.000	0.000	0.000	0.000
353	A	640	HOH	0	-0.042	-0.032	26.048	0.120	0.120	0.000	0.000	0.000	0.000
354	A	641	HOH	0	-0.009	-0.009	7.997	0.110	0.110	0.000	0.000	0.000	0.000
355	A	642	HOH	0	-0.014	-0.013	32.890	0.035	0.035	0.000	0.000	0.000	0.000
356	A	643	HOH	0	0.012	-0.005	26.036	0.017	0.017	0.000	0.000	0.000	0.000
357	A	644	HOH	0	-0.003	-0.025	3.036	-0.380	0.098	0.029	-0.203	-0.304	0.001
358	A	645	HOH	0	-0.003	-0.006	8.797	-1.208	-1.208	0.000	0.000	0.000	0.000
359	A	646	HOH	0	0.014	0.010	25.263	-0.085	-0.085	0.000	0.000	0.000	0.000
360	A	648	HOH	0	0.013	0.008	27.181	-0.052	-0.052	0.000	0.000	0.000	0.000
361	A	649	HOH	0	-0.023	-0.014	22.176	0.004	0.004	0.000	0.000	0.000	0.000
362	A	650	HOH	0	-0.040	-0.030	20.214	0.129	0.129	0.000	0.000	0.000	0.000
363	A	651	HOH	0	0.041	0.019	27.924	0.045	0.045	0.000	0.000	0.000	0.000
364	A	652	HOH	0	-0.006	-0.012	24.739	-0.057	-0.057	0.000	0.000	0.000	0.000
365	A	653	HOH	0	-0.008	-0.016	40.900	-0.066	-0.066	0.000	0.000	0.000	0.000
366	A	654	HOH	0	0.017	0.007	18.037	-0.064	-0.064	0.000	0.000	0.000	0.000
367	A	655	HOH	0	-0.007	-0.003	24.707	-0.063	-0.063	0.000	0.000	0.000	0.000
368	A	656	HOH	0	-0.004	-0.001	26.579	-0.122	-0.122	0.000	0.000	0.000	0.000
369	A	657	HOH	0	0.005	0.000	25.779	-0.125	-0.125	0.000	0.000	0.000	0.000
370	A	658	HOH	0	-0.018	-0.019	29.575	-0.064	-0.064	0.000	0.000	0.000	0.000
371	A	659	HOH	0	-0.025	-0.018	8.517	0.970	0.970	0.000	0.000	0.000	0.000
372	A	660	HOH	0	-0.025	-0.020	26.285	-0.069	-0.069	0.000	0.000	0.000	0.000
373	A	661	HOH	0	0.010	0.003	25.265	0.106	0.106	0.000	0.000	0.000	0.000
374	A	662	HOH	0	0.006	0.003	29.900	-0.021	-0.021	0.000	0.000	0.000	0.000
375	A	663	HOH	0	0.001	0.004	7.613	0.561	0.561	0.000	0.000	0.000	0.000
376	A	664	HOH	0	-0.001	-0.003	9.924	0.760	0.760	0.000	0.000	0.000	0.000
377	A	665	HOH	0	-0.014	-0.025	23.147	-0.127	-0.127	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #378(A:501:JW9 )