FMO DATABASE

FMODB ID: N135Q

Calculation Name: 7RZC-B-Xray89

Preferred Name:

Target Type:

Ligand Name: (1r)-n-[(1h-indol-3-yl)methyl]-n-methyl-1-(naphthalen-1-yl)ethan-1-amine

ligand 3-letter code: JWX

PDB ID: 7RZC

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-27

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	393
LigandResidueName	JWX
LigandFragmentNumber	393
LigandCharge	JWX=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5000736.967415
FMO2-HF: Nuclear repulsion	4866780.696423
FMO2-HF: Total energy	-133956.270992
FMO2-MP2: Total energy	-134337.235836

3D Structure

Snapshot

Ligand structure

JWX

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.
-179.509	-136.554	64.377	-33.551	-73.782	0.240

Interactive mode: IFIE and PIEDA for fragment #393(B:501:JWX )

Summations of interaction energy for fragment #393(B:501:JWX )

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.
-179.509	-136.554	64.377	-33.551	-73.782	-0.24

Interaction energy analysis for fragmet #393(B:501:JWX )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.760 / q_NPA : 0.872

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	0.016	-0.002	48.202	0.025	0.025	0.000	0.000	0.000	0.000
2	B	3	ARG	1	0.896	0.952	44.946	6.469	6.469	0.000	0.000	0.000	0.000
3	B	4	THR	0	0.014	-0.003	44.748	-0.039	-0.039	0.000	0.000	0.000	0.000
4	B	5	ILE	0	-0.057	-0.023	39.428	0.090	0.090	0.000	0.000	0.000	0.000
5	B	6	LYS	1	0.941	0.968	42.196	6.429	6.429	0.000	0.000	0.000	0.000
6	B	7	VAL	0	-0.006	0.014	36.624	-0.047	-0.047	0.000	0.000	0.000	0.000
7	B	8	PHE	0	0.023	0.017	35.952	0.192	0.192	0.000	0.000	0.000	0.000
8	B	9	THR	0	0.003	0.003	33.037	-0.152	-0.152	0.000	0.000	0.000	0.000
9	B	10	THR	0	0.055	0.016	29.397	0.016	0.016	0.000	0.000	0.000	0.000
10	B	11	VAL	0	0.028	0.009	27.227	-0.209	-0.209	0.000	0.000	0.000	0.000
11	B	12	ASP	-1	-0.711	-0.825	26.466	-10.164	-10.164	0.000	0.000	0.000	0.000
12	B	13	ASN	0	-0.029	-0.002	28.161	0.101	0.101	0.000	0.000	0.000	0.000
13	B	14	ILE	0	-0.045	-0.009	29.945	0.085	0.085	0.000	0.000	0.000	0.000
14	B	15	ASN	0	-0.027	-0.018	32.495	0.540	0.540	0.000	0.000	0.000	0.000
15	B	16	LEU	0	-0.050	-0.011	33.514	-0.187	-0.187	0.000	0.000	0.000	0.000
16	B	17	HIS	0	-0.033	-0.025	34.363	0.460	0.460	0.000	0.000	0.000	0.000
17	B	18	THR	0	-0.046	-0.032	37.591	-0.049	-0.049	0.000	0.000	0.000	0.000
18	B	19	GLN	0	-0.008	0.006	37.053	0.211	0.211	0.000	0.000	0.000	0.000
19	B	20	VAL	0	-0.031	-0.021	40.338	0.037	0.037	0.000	0.000	0.000	0.000
20	B	21	VAL	0	0.005	0.011	37.869	-0.048	-0.048	0.000	0.000	0.000	0.000
21	B	22	ASP	-1	-0.761	-0.877	41.249	-6.487	-6.487	0.000	0.000	0.000	0.000
22	B	23	MET	0	-0.099	-0.047	41.475	-0.068	-0.068	0.000	0.000	0.000	0.000
23	B	24	SER	0	-0.076	-0.051	41.930	-0.052	-0.052	0.000	0.000	0.000	0.000
24	B	25	MET	0	-0.015	0.005	39.351	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.054	-0.053	34.353	-0.086	-0.086	0.000	0.000	0.000	0.000
26	B	27	TYR	0	0.043	-0.010	32.701	0.137	0.137	0.000	0.000	0.000	0.000
27	B	28	GLY	0	0.018	0.009	31.929	0.004	0.004	0.000	0.000	0.000	0.000
28	B	29	GLN	0	-0.055	-0.009	32.672	-0.055	-0.055	0.000	0.000	0.000	0.000
29	B	30	GLN	0	-0.031	0.004	36.144	0.183	0.183	0.000	0.000	0.000	0.000
30	B	31	PHE	0	0.038	-0.002	32.869	0.073	0.073	0.000	0.000	0.000	0.000
31	B	32	GLY	0	0.029	0.039	31.082	-0.176	-0.176	0.000	0.000	0.000	0.000
32	B	33	PRO	0	-0.041	-0.042	25.963	0.040	0.040	0.000	0.000	0.000	0.000
33	B	34	THR	0	0.015	0.010	27.972	0.083	0.083	0.000	0.000	0.000	0.000
34	B	35	TYR	0	-0.050	-0.029	23.034	-0.170	-0.170	0.000	0.000	0.000	0.000
35	B	36	LEU	0	0.002	0.018	27.104	0.231	0.231	0.000	0.000	0.000	0.000
36	B	37	ASP	-1	-0.889	-0.940	26.376	-10.185	-10.185	0.000	0.000	0.000	0.000
37	B	38	GLY	0	0.048	0.022	22.809	-0.287	-0.287	0.000	0.000	0.000	0.000
38	B	39	ALA	0	-0.078	-0.027	22.799	-0.301	-0.301	0.000	0.000	0.000	0.000
39	B	40	ASP	-1	-0.809	-0.886	23.656	-10.364	-10.364	0.000	0.000	0.000	0.000
40	B	41	VAL	0	-0.009	-0.017	25.573	0.188	0.188	0.000	0.000	0.000	0.000
41	B	42	THR	0	0.012	-0.008	27.024	0.381	0.381	0.000	0.000	0.000	0.000
42	B	43	LYS	1	0.947	0.958	26.917	9.952	9.952	0.000	0.000	0.000	0.000
43	B	44	ILE	0	-0.019	0.006	30.676	0.219	0.219	0.000	0.000	0.000	0.000
44	B	45	LYS	1	0.887	0.931	33.502	7.219	7.219	0.000	0.000	0.000	0.000
45	B	46	PRO	0	0.012	0.018	37.037	-0.083	-0.083	0.000	0.000	0.000	0.000
46	B	47	HIS	0	0.062	0.043	37.835	0.092	0.092	0.000	0.000	0.000	0.000
47	B	48	ASN	0	0.075	0.013	39.473	-0.054	-0.054	0.000	0.000	0.000	0.000
48	B	49	SER	0	-0.049	-0.032	38.184	-0.039	-0.039	0.000	0.000	0.000	0.000
49	B	50	HIS	0	0.052	0.040	34.656	-0.040	-0.040	0.000	0.000	0.000	0.000
50	B	51	GLU	-1	-0.787	-0.878	37.778	-6.988	-6.988	0.000	0.000	0.000	0.000
51	B	52	GLY	0	-0.002	-0.002	39.992	-0.028	-0.028	0.000	0.000	0.000	0.000
52	B	53	LYS	1	0.842	0.930	34.474	8.023	8.023	0.000	0.000	0.000	0.000
53	B	54	THR	0	0.035	0.013	31.213	0.137	0.137	0.000	0.000	0.000	0.000
54	B	55	PHE	0	-0.030	-0.021	30.453	-0.222	-0.222	0.000	0.000	0.000	0.000
55	B	56	TYR	0	0.005	-0.017	26.160	0.139	0.139	0.000	0.000	0.000	0.000
56	B	57	VAL	0	0.014	0.005	28.333	0.070	0.070	0.000	0.000	0.000	0.000
57	B	58	LEU	0	-0.020	-0.016	24.313	-0.358	-0.358	0.000	0.000	0.000	0.000
58	B	59	PRO	0	0.017	0.001	25.781	0.301	0.301	0.000	0.000	0.000	0.000
59	B	60	ASN	0	-0.029	-0.009	28.690	-0.065	-0.065	0.000	0.000	0.000	0.000
60	B	61	ASP	-1	-0.818	-0.921	31.133	-8.120	-8.120	0.000	0.000	0.000	0.000
61	B	62	ASP	-1	-0.820	-0.918	32.419	-8.711	-8.711	0.000	0.000	0.000	0.000
62	B	63	THR	0	-0.007	0.007	33.343	-0.101	-0.101	0.000	0.000	0.000	0.000
63	B	64	LEU	0	0.016	0.026	30.701	-0.241	-0.241	0.000	0.000	0.000	0.000
64	B	65	ARG	1	0.796	0.884	28.485	8.653	8.653	0.000	0.000	0.000	0.000
65	B	66	VAL	0	0.002	0.009	28.656	-0.361	-0.361	0.000	0.000	0.000	0.000
66	B	67	GLU	-1	-0.785	-0.880	29.961	-9.078	-9.078	0.000	0.000	0.000	0.000
67	B	68	ALA	0	0.015	0.000	25.492	-0.296	-0.296	0.000	0.000	0.000	0.000
68	B	69	PHE	0	-0.043	-0.016	24.254	-0.532	-0.532	0.000	0.000	0.000	0.000
69	B	70	GLU	-1	-0.883	-0.932	25.695	-9.692	-9.692	0.000	0.000	0.000	0.000
70	B	71	TYR	0	0.021	0.002	25.167	-0.398	-0.398	0.000	0.000	0.000	0.000
71	B	72	TYR	0	-0.058	-0.059	21.039	-0.590	-0.590	0.000	0.000	0.000	0.000
72	B	73	HIS	0	-0.054	0.002	20.930	-0.830	-0.830	0.000	0.000	0.000	0.000
73	B	74	THR	0	0.021	0.002	18.371	-0.423	-0.423	0.000	0.000	0.000	0.000
74	B	75	THR	0	0.053	0.028	21.141	0.289	0.289	0.000	0.000	0.000	0.000
75	B	76	ASP	-1	-0.778	-0.822	16.796	-14.504	-14.504	0.000	0.000	0.000	0.000
76	B	77	PRO	0	0.060	0.023	20.178	0.031	0.031	0.000	0.000	0.000	0.000
77	B	78	SER	0	-0.052	-0.025	17.534	0.023	0.023	0.000	0.000	0.000	0.000
78	B	79	PHE	0	0.014	0.009	16.267	-0.240	-0.240	0.000	0.000	0.000	0.000
79	B	80	LEU	0	0.029	0.017	18.689	-0.472	-0.472	0.000	0.000	0.000	0.000
80	B	81	GLY	0	0.065	0.028	20.501	-0.069	-0.069	0.000	0.000	0.000	0.000
81	B	82	ARG	1	0.773	0.880	13.376	16.771	16.771	0.000	0.000	0.000	0.000
82	B	83	TYR	0	0.046	0.011	16.280	-0.642	-0.642	0.000	0.000	0.000	0.000
83	B	84	MET	0	-0.026	0.008	18.081	-0.043	-0.043	0.000	0.000	0.000	0.000
84	B	85	SER	0	-0.019	-0.025	16.622	0.204	0.204	0.000	0.000	0.000	0.000
85	B	86	ALA	0	0.000	0.011	14.428	-0.120	-0.120	0.000	0.000	0.000	0.000
86	B	87	LEU	0	0.035	0.019	15.978	-0.092	-0.092	0.000	0.000	0.000	0.000
87	B	88	ASN	0	-0.019	-0.013	19.325	0.536	0.536	0.000	0.000	0.000	0.000
88	B	89	HIS	0	-0.044	-0.019	16.299	0.619	0.619	0.000	0.000	0.000	0.000
89	B	90	THR	0	0.037	0.008	15.600	0.507	0.507	0.000	0.000	0.000	0.000
90	B	91	LYS	1	0.850	0.926	18.188	11.476	11.476	0.000	0.000	0.000	0.000
91	B	92	LYS	1	0.828	0.910	20.954	12.896	12.896	0.000	0.000	0.000	0.000
92	B	93	TRP	0	-0.054	-0.032	12.766	0.048	0.048	0.000	0.000	0.000	0.000
93	B	94	LYS	1	0.849	0.927	20.219	13.089	13.089	0.000	0.000	0.000	0.000
94	B	95	TYR	0	0.048	-0.005	17.975	-1.063	-1.063	0.000	0.000	0.000	0.000
95	B	96	PRO	0	-0.004	0.014	20.048	0.573	0.573	0.000	0.000	0.000	0.000
96	B	97	GLN	0	0.033	-0.005	21.549	-0.528	-0.528	0.000	0.000	0.000	0.000
97	B	98	VAL	0	-0.024	-0.022	19.630	0.338	0.338	0.000	0.000	0.000	0.000
98	B	99	ASN	0	0.000	0.002	21.106	-0.750	-0.750	0.000	0.000	0.000	0.000
99	B	100	GLY	0	0.004	0.000	22.896	-0.130	-0.130	0.000	0.000	0.000	0.000
100	B	101	LEU	0	-0.011	0.018	18.379	0.115	0.115	0.000	0.000	0.000	0.000
101	B	102	THR	0	0.003	0.001	20.125	0.307	0.307	0.000	0.000	0.000	0.000
102	B	103	SER	0	0.017	-0.005	16.738	-1.304	-1.304	0.000	0.000	0.000	0.000
103	B	104	ILE	0	-0.014	-0.012	13.984	0.718	0.718	0.000	0.000	0.000	0.000
104	B	105	LYS	1	0.901	0.975	16.097	12.969	12.969	0.000	0.000	0.000	0.000
105	B	106	TRP	0	0.002	0.017	11.113	0.886	0.886	0.000	0.000	0.000	0.000
106	B	107	ALA	0	0.021	0.005	14.508	1.435	1.435	0.000	0.000	0.000	0.000
107	B	108	ASP	-1	-0.831	-0.898	12.485	-18.281	-18.281	0.000	0.000	0.000	0.000
108	B	109	ASN	0	-0.028	-0.024	7.600	-0.780	-0.780	0.000	0.000	0.000	0.000
109	B	110	ASN	0	0.051	0.026	8.422	-3.242	-3.242	0.000	0.000	0.000	0.000
110	B	111	CYS	0	-0.005	0.021	8.070	-1.115	-1.115	0.000	0.000	0.000	0.000
111	B	112	TYR	0	0.001	-0.008	5.394	-0.156	-0.156	0.000	0.000	0.000	0.000
112	B	113	LEU	0	0.027	0.017	7.136	1.215	1.215	0.000	0.000	0.000	0.000
113	B	114	ALA	0	0.015	0.008	10.597	1.428	1.428	0.000	0.000	0.000	0.000
114	B	115	THR	0	-0.021	-0.012	7.999	1.450	1.450	0.000	0.000	0.000	0.000
115	B	116	ALA	0	0.023	0.025	9.805	1.103	1.103	0.000	0.000	0.000	0.000
116	B	117	LEU	0	0.010	0.002	11.330	1.603	1.603	0.000	0.000	0.000	0.000
117	B	118	LEU	0	-0.008	-0.009	13.592	1.254	1.254	0.000	0.000	0.000	0.000
118	B	119	THR	0	-0.003	-0.013	12.093	0.918	0.918	0.000	0.000	0.000	0.000
119	B	120	LEU	0	-0.017	-0.009	14.600	1.028	1.028	0.000	0.000	0.000	0.000
120	B	121	GLN	0	-0.089	-0.037	16.955	1.685	1.685	0.000	0.000	0.000	0.000
121	B	122	GLN	0	-0.057	-0.016	16.424	1.373	1.373	0.000	0.000	0.000	0.000
122	B	123	ILE	0	-0.019	0.009	15.308	0.216	0.216	0.000	0.000	0.000	0.000
123	B	124	GLU	-1	-0.915	-0.954	19.320	-12.023	-12.023	0.000	0.000	0.000	0.000
124	B	125	LEU	0	0.004	-0.009	17.772	-0.323	-0.323	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.898	0.964	21.819	12.057	12.057	0.000	0.000	0.000	0.000
126	B	127	PHE	0	0.031	0.002	17.470	-0.276	-0.276	0.000	0.000	0.000	0.000
127	B	128	ASN	0	0.024	0.000	22.246	1.044	1.044	0.000	0.000	0.000	0.000
128	B	129	PRO	0	0.069	0.043	20.293	0.462	0.462	0.000	0.000	0.000	0.000
129	B	130	PRO	0	0.004	0.011	23.591	-0.327	-0.327	0.000	0.000	0.000	0.000
130	B	131	ALA	0	0.035	0.037	22.113	-0.067	-0.067	0.000	0.000	0.000	0.000
131	B	132	LEU	0	-0.017	-0.022	17.463	-0.246	-0.246	0.000	0.000	0.000	0.000
132	B	133	GLN	0	-0.040	-0.017	21.542	0.062	0.062	0.000	0.000	0.000	0.000
133	B	134	ASP	-1	-0.762	-0.840	24.760	-10.814	-10.814	0.000	0.000	0.000	0.000
134	B	135	ALA	0	-0.044	-0.019	21.704	0.072	0.072	0.000	0.000	0.000	0.000
135	B	136	TYR	0	0.025	0.008	20.134	-0.323	-0.323	0.000	0.000	0.000	0.000
136	B	137	TYR	0	0.007	-0.007	22.559	-0.049	-0.049	0.000	0.000	0.000	0.000
137	B	138	ARG	1	0.881	0.933	25.514	11.243	11.243	0.000	0.000	0.000	0.000
138	B	139	ALA	0	0.013	0.002	20.403	0.042	0.042	0.000	0.000	0.000	0.000
139	B	140	ARG	1	0.840	0.938	22.554	12.843	12.843	0.000	0.000	0.000	0.000
140	B	141	ALA	0	-0.007	-0.002	23.854	0.132	0.132	0.000	0.000	0.000	0.000
141	B	142	GLY	0	0.004	0.005	24.038	0.349	0.349	0.000	0.000	0.000	0.000
142	B	143	GLU	-1	-0.914	-0.930	24.342	-11.044	-11.044	0.000	0.000	0.000	0.000
143	B	144	ALA	0	0.052	0.027	19.381	-0.009	-0.009	0.000	0.000	0.000	0.000
144	B	145	ALA	0	-0.008	0.015	19.675	-0.717	-0.717	0.000	0.000	0.000	0.000
145	B	146	ASN	0	0.053	0.024	19.096	-0.602	-0.602	0.000	0.000	0.000	0.000
146	B	147	PHE	0	0.037	0.030	17.300	-0.547	-0.547	0.000	0.000	0.000	0.000
147	B	148	CYS	0	-0.023	-0.018	15.279	-1.024	-1.024	0.000	0.000	0.000	0.000
148	B	149	ALA	0	-0.044	-0.014	14.448	-1.053	-1.053	0.000	0.000	0.000	0.000
149	B	150	LEU	0	0.033	0.019	15.404	-0.439	-0.439	0.000	0.000	0.000	0.000
150	B	151	ILE	0	-0.003	0.007	11.427	-0.609	-0.609	0.000	0.000	0.000	0.000
151	B	152	LEU	0	-0.014	-0.002	9.417	-1.059	-1.059	0.000	0.000	0.000	0.000
152	B	153	ALA	0	0.020	0.029	11.318	-0.683	-0.683	0.000	0.000	0.000	0.000
153	B	154	TYR	0	0.001	-0.036	13.384	-0.101	-0.101	0.000	0.000	0.000	0.000
154	B	155	CYS	0	-0.074	-0.023	7.961	-0.541	-0.541	0.000	0.000	0.000	0.000
155	B	156	ASN	0	-0.037	-0.007	8.152	-0.429	-0.429	0.000	0.000	0.000	0.000
156	B	157	LYS	1	0.844	0.917	2.745	33.602	34.145	0.102	-0.120	-0.525	0.001
157	B	158	THR	0	0.010	0.008	8.023	1.680	1.680	0.000	0.000	0.000	0.000
158	B	159	VAL	0	0.038	0.020	8.728	-1.862	-1.862	0.000	0.000	0.000	0.000
159	B	160	GLY	0	-0.008	0.005	10.210	0.773	0.773	0.000	0.000	0.000	0.000
160	B	161	GLU	-1	-0.927	-0.924	4.850	-28.761	-28.761	0.000	0.000	0.000	0.000
161	B	162	LEU	0	0.040	0.029	2.325	-0.694	-0.024	0.711	-0.303	-1.077	0.000
162	B	163	GLY	0	0.045	0.020	2.935	-1.058	1.266	1.034	-1.313	-2.045	-0.002
163	B	164	ASP	-1	-0.738	-0.844	1.786	-122.595	-119.037	20.981	-10.182	-14.358	-0.097
164	B	165	VAL	0	0.011	0.005	3.268	9.145	9.252	0.088	0.458	-0.653	0.000
165	B	166	ARG	1	0.881	0.936	4.071	54.207	54.677	-0.001	-0.025	-0.444	0.000
166	B	167	GLU	-1	-0.849	-0.911	1.881	-79.287	-79.601	12.633	-6.190	-6.129	-0.074
167	B	168	THR	0	-0.041	-0.042	5.863	5.906	5.906	0.000	0.000	0.000	0.000
168	B	169	MET	0	-0.021	-0.021	8.477	3.587	3.587	0.000	0.000	0.000	0.000
169	B	170	SER	0	-0.011	-0.002	9.009	2.994	2.994	0.000	0.000	0.000	0.000
170	B	171	TYR	0	0.043	0.013	6.807	3.143	3.143	0.000	0.000	0.000	0.000
171	B	172	LEU	0	-0.008	-0.005	11.467	1.981	1.981	0.000	0.000	0.000	0.000
172	B	173	PHE	0	-0.003	-0.020	13.009	1.473	1.473	0.000	0.000	0.000	0.000
173	B	174	GLN	0	-0.019	-0.002	12.969	2.071	2.071	0.000	0.000	0.000	0.000
174	B	175	HIS	0	-0.026	0.011	15.735	1.672	1.672	0.000	0.000	0.000	0.000
175	B	176	ALA	0	-0.006	-0.003	18.751	0.653	0.653	0.000	0.000	0.000	0.000
176	B	177	ASN	0	-0.053	-0.013	20.338	0.237	0.237	0.000	0.000	0.000	0.000
177	B	178	LEU	0	0.075	0.025	18.286	0.073	0.073	0.000	0.000	0.000	0.000
178	B	179	ASP	-1	-0.864	-0.916	22.300	-12.835	-12.835	0.000	0.000	0.000	0.000
179	B	180	SER	0	-0.050	-0.044	24.311	0.048	0.048	0.000	0.000	0.000	0.000
180	B	181	CYS	0	0.010	0.032	21.887	0.188	0.188	0.000	0.000	0.000	0.000
181	B	182	LYS	1	0.942	0.963	23.721	10.661	10.661	0.000	0.000	0.000	0.000
182	B	183	ARG	1	0.831	0.922	15.331	16.754	16.754	0.000	0.000	0.000	0.000
183	B	184	VAL	0	-0.016	-0.004	22.321	0.121	0.121	0.000	0.000	0.000	0.000
184	B	185	LEU	0	-0.005	-0.001	17.996	-0.211	-0.211	0.000	0.000	0.000	0.000
185	B	186	ASN	0	0.024	-0.015	22.415	0.380	0.380	0.000	0.000	0.000	0.000
186	B	187	VAL	0	-0.022	-0.005	20.827	-0.460	-0.460	0.000	0.000	0.000	0.000
187	B	188	VAL	0	0.044	0.023	23.558	0.436	0.436	0.000	0.000	0.000	0.000
188	B	189	CYS	0	-0.074	-0.021	25.393	-0.136	-0.136	0.000	0.000	0.000	0.000
189	B	190	LYS	1	0.987	0.976	27.246	9.883	9.883	0.000	0.000	0.000	0.000
190	B	191	THR	0	0.026	0.006	29.894	0.204	0.204	0.000	0.000	0.000	0.000
191	B	192	CYS	0	0.012	-0.009	27.588	0.199	0.199	0.000	0.000	0.000	0.000
192	B	193	GLY	0	0.063	0.059	30.160	0.123	0.123	0.000	0.000	0.000	0.000
193	B	194	GLN	0	0.015	0.013	28.225	-0.311	-0.311	0.000	0.000	0.000	0.000
194	B	195	GLN	0	0.004	0.010	25.106	0.416	0.416	0.000	0.000	0.000	0.000
195	B	196	GLN	0	0.019	0.011	25.187	-0.394	-0.394	0.000	0.000	0.000	0.000
196	B	197	THR	0	-0.003	-0.001	20.929	0.056	0.056	0.000	0.000	0.000	0.000
197	B	198	THR	0	-0.022	-0.018	23.566	0.026	0.026	0.000	0.000	0.000	0.000
198	B	199	LEU	0	-0.009	0.006	17.529	0.002	0.002	0.000	0.000	0.000	0.000
199	B	200	LYS	1	0.908	0.950	21.657	11.954	11.954	0.000	0.000	0.000	0.000
200	B	201	GLY	0	0.063	0.051	20.804	-0.404	-0.404	0.000	0.000	0.000	0.000
201	B	202	VAL	0	0.049	0.022	14.181	-0.212	-0.212	0.000	0.000	0.000	0.000
202	B	203	GLU	-1	-0.816	-0.866	15.614	-17.148	-17.148	0.000	0.000	0.000	0.000
203	B	204	ALA	0	-0.070	-0.033	16.601	-0.083	-0.083	0.000	0.000	0.000	0.000
204	B	205	VAL	0	0.033	0.016	15.839	0.398	0.398	0.000	0.000	0.000	0.000
205	B	206	MET	0	-0.051	0.002	10.025	-0.574	-0.574	0.000	0.000	0.000	0.000
206	B	207	TYR	0	0.013	-0.007	11.600	1.670	1.670	0.000	0.000	0.000	0.000
207	B	208	MET	0	-0.019	0.021	3.074	-0.762	-0.131	0.118	-0.128	-0.620	0.001
208	B	209	GLY	0	-0.032	-0.031	8.308	1.411	1.411	0.000	0.000	0.000	0.000
209	B	210	THR	0	-0.055	-0.033	9.307	1.100	1.100	0.000	0.000	0.000	0.000
210	B	211	LEU	0	0.052	0.038	8.198	-0.499	-0.499	0.000	0.000	0.000	0.000
211	B	212	SER	0	0.012	0.039	12.213	0.853	0.853	0.000	0.000	0.000	0.000
212	B	213	TYR	0	0.003	-0.047	16.010	-0.073	-0.073	0.000	0.000	0.000	0.000
213	B	214	GLU	-1	-0.837	-0.933	18.069	-11.706	-11.706	0.000	0.000	0.000	0.000
214	B	215	GLN	0	-0.042	-0.032	17.187	0.492	0.492	0.000	0.000	0.000	0.000
215	B	216	PHE	0	-0.011	-0.003	16.620	0.303	0.303	0.000	0.000	0.000	0.000
216	B	217	LYS	1	0.870	0.951	18.451	12.960	12.960	0.000	0.000	0.000	0.000
217	B	218	LYS	1	0.894	0.961	21.967	12.384	12.384	0.000	0.000	0.000	0.000
218	B	219	GLY	0	0.021	0.012	21.115	0.513	0.513	0.000	0.000	0.000	0.000
219	B	220	VAL	0	-0.054	-0.014	15.517	-0.212	-0.212	0.000	0.000	0.000	0.000
220	B	221	GLN	0	0.009	0.008	17.684	0.441	0.441	0.000	0.000	0.000	0.000
221	B	222	ILE	0	-0.013	-0.010	14.691	-0.997	-0.997	0.000	0.000	0.000	0.000
222	B	223	PRO	0	0.006	-0.009	16.084	0.704	0.704	0.000	0.000	0.000	0.000
223	B	224	CYS	0	-0.033	0.001	19.019	-0.114	-0.114	0.000	0.000	0.000	0.000
224	B	225	THR	0	0.039	0.011	21.688	0.175	0.175	0.000	0.000	0.000	0.000
225	B	226	CYS	0	-0.076	-0.032	23.289	0.138	0.138	0.000	0.000	0.000	0.000
226	B	227	GLY	0	0.102	0.043	25.210	0.244	0.244	0.000	0.000	0.000	0.000
227	B	228	LYS	1	0.870	0.927	24.595	8.913	8.913	0.000	0.000	0.000	0.000
228	B	229	GLN	0	0.044	0.017	19.584	-0.224	-0.224	0.000	0.000	0.000	0.000
229	B	230	ALA	0	-0.046	-0.009	21.397	0.402	0.402	0.000	0.000	0.000	0.000
230	B	231	THR	0	0.005	-0.003	20.915	-0.343	-0.343	0.000	0.000	0.000	0.000
231	B	232	LYS	1	0.903	0.954	14.834	16.919	16.919	0.000	0.000	0.000	0.000
232	B	233	TYR	0	0.062	0.029	20.106	-0.342	-0.342	0.000	0.000	0.000	0.000
233	B	234	LEU	0	-0.018	0.007	20.058	0.091	0.091	0.000	0.000	0.000	0.000
234	B	235	VAL	0	-0.013	-0.004	22.080	0.386	0.386	0.000	0.000	0.000	0.000
235	B	236	GLN	0	0.026	0.014	24.565	0.487	0.487	0.000	0.000	0.000	0.000
236	B	237	GLN	0	-0.028	-0.018	20.074	-0.707	-0.707	0.000	0.000	0.000	0.000
237	B	238	GLU	-1	-0.800	-0.848	23.937	-10.350	-10.350	0.000	0.000	0.000	0.000
238	B	239	SER	0	0.005	-0.022	20.487	-0.197	-0.197	0.000	0.000	0.000	0.000
239	B	240	PRO	0	0.079	0.059	21.615	0.130	0.130	0.000	0.000	0.000	0.000
240	B	241	PHE	0	-0.008	0.013	15.831	-0.089	-0.089	0.000	0.000	0.000	0.000
241	B	242	VAL	0	-0.016	0.008	16.685	0.103	0.103	0.000	0.000	0.000	0.000
242	B	243	MET	0	-0.028	0.008	7.899	0.266	0.266	0.000	0.000	0.000	0.000
243	B	244	MET	0	-0.070	0.010	12.018	0.186	0.186	0.000	0.000	0.000	0.000
244	B	245	SER	0	0.031	-0.010	6.568	0.329	0.329	0.000	0.000	0.000	0.000
245	B	246	ALA	0	0.011	-0.004	6.417	2.323	2.323	0.000	0.000	0.000	0.000
246	B	247	PRO	0	0.030	0.030	2.656	-5.666	-3.271	0.702	-0.827	-2.270	0.008
247	B	248	PRO	0	-0.016	0.021	2.804	-1.617	1.839	3.308	-1.266	-5.497	0.015
248	B	249	ALA	0	-0.005	0.005	5.450	1.427	1.427	0.000	0.000	0.000	0.000
249	B	250	GLN	0	0.009	0.015	8.375	-1.113	-1.113	0.000	0.000	0.000	0.000
250	B	251	TYR	0	0.006	-0.006	11.608	0.721	0.721	0.000	0.000	0.000	0.000
251	B	252	GLU	-1	-0.862	-0.921	13.300	-13.551	-13.551	0.000	0.000	0.000	0.000
252	B	253	LEU	0	-0.025	-0.006	12.653	-0.057	-0.057	0.000	0.000	0.000	0.000
253	B	254	LYS	1	0.837	0.903	16.547	13.162	13.162	0.000	0.000	0.000	0.000
254	B	255	HIS	0	0.006	-0.007	20.307	-0.230	-0.230	0.000	0.000	0.000	0.000
255	B	256	GLY	0	0.022	0.018	22.196	0.322	0.322	0.000	0.000	0.000	0.000
256	B	257	THR	0	-0.089	-0.050	20.083	-0.013	-0.013	0.000	0.000	0.000	0.000
257	B	258	PHE	0	-0.036	-0.015	15.187	-0.463	-0.463	0.000	0.000	0.000	0.000
258	B	259	THR	0	-0.001	0.017	17.355	0.692	0.692	0.000	0.000	0.000	0.000
259	B	260	CYS	0	0.006	0.011	13.540	0.636	0.636	0.000	0.000	0.000	0.000
260	B	261	ALA	0	-0.013	0.001	11.124	-0.298	-0.298	0.000	0.000	0.000	0.000
261	B	262	SER	0	0.033	0.023	6.338	1.859	1.859	0.000	0.000	0.000	0.000
262	B	263	GLU	-1	-0.715	-0.814	7.528	-23.573	-23.573	0.000	0.000	0.000	0.000
263	B	264	TYR	0	-0.031	-0.033	2.366	-14.617	-8.839	5.477	-2.640	-8.616	-0.033
264	B	265	THR	0	0.006	0.003	5.167	1.539	1.628	-0.001	-0.002	-0.087	0.000
265	B	266	GLY	0	0.039	0.006	4.711	0.323	0.510	-0.001	-0.037	-0.149	0.000
266	B	267	ASN	0	-0.027	-0.012	2.390	-3.529	-2.122	0.788	-0.919	-1.276	-0.006
267	B	268	TYR	0	0.014	0.015	2.523	-24.093	-13.147	10.708	-4.380	-17.275	0.009
268	B	269	GLN	0	0.022	-0.003	2.307	-18.846	-16.475	3.307	-1.390	-4.288	-0.029
269	B	270	CYS	0	0.047	0.015	4.026	0.477	1.024	0.003	-0.092	-0.458	0.000
270	B	271	GLY	0	-0.003	0.011	5.509	-0.061	-0.061	0.000	0.000	0.000	0.000
271	B	272	HIS	0	-0.034	-0.014	6.167	-0.711	-0.711	0.000	0.000	0.000	0.000
272	B	273	TYR	0	0.002	-0.030	2.504	-8.826	-7.023	2.370	-1.006	-3.167	-0.014
273	B	274	LYS	1	0.810	0.918	7.015	23.361	23.361	0.000	0.000	0.000	0.000
274	B	275	HIS	0	0.036	0.015	9.261	-0.475	-0.475	0.000	0.000	0.000	0.000
275	B	276	ILE	0	0.008	0.002	11.751	1.415	1.415	0.000	0.000	0.000	0.000
276	B	277	THR	0	0.000	-0.023	14.354	-0.202	-0.202	0.000	0.000	0.000	0.000
277	B	278	SER	0	0.013	0.001	17.345	0.526	0.526	0.000	0.000	0.000	0.000
278	B	279	LYS	1	0.889	0.945	20.410	13.866	13.866	0.000	0.000	0.000	0.000
279	B	280	GLU	-1	-0.711	-0.822	23.660	-11.289	-11.289	0.000	0.000	0.000	0.000
280	B	281	THR	0	-0.014	-0.007	23.762	0.392	0.392	0.000	0.000	0.000	0.000
281	B	282	LEU	0	-0.030	0.009	18.240	-0.339	-0.339	0.000	0.000	0.000	0.000
282	B	283	TYR	0	-0.039	-0.050	19.480	0.522	0.522	0.000	0.000	0.000	0.000
283	B	284	CYS	0	-0.013	0.006	14.546	-1.105	-1.105	0.000	0.000	0.000	0.000
284	B	285	ILE	0	0.016	0.024	15.138	0.966	0.966	0.000	0.000	0.000	0.000
285	B	286	ASP	-1	-0.768	-0.884	13.509	-22.215	-22.215	0.000	0.000	0.000	0.000
286	B	287	GLY	0	0.103	0.069	14.346	0.687	0.687	0.000	0.000	0.000	0.000
287	B	288	ALA	0	-0.022	-0.004	15.737	0.545	0.545	0.000	0.000	0.000	0.000
288	B	289	LEU	0	-0.002	0.020	17.765	0.955	0.955	0.000	0.000	0.000	0.000
289	B	290	LEU	0	-0.015	0.001	18.078	-0.779	-0.779	0.000	0.000	0.000	0.000
290	B	291	THR	0	0.007	0.008	18.258	0.479	0.479	0.000	0.000	0.000	0.000
291	B	292	LYS	1	0.894	0.954	20.167	10.754	10.754	0.000	0.000	0.000	0.000
292	B	293	SER	0	-0.007	-0.005	20.052	0.070	0.070	0.000	0.000	0.000	0.000
293	B	294	SER	0	0.021	-0.008	22.512	-0.150	-0.150	0.000	0.000	0.000	0.000
294	B	295	GLU	-1	-0.777	-0.840	20.960	-12.101	-12.101	0.000	0.000	0.000	0.000
295	B	296	TYR	0	-0.022	-0.016	12.689	0.384	0.384	0.000	0.000	0.000	0.000
296	B	297	LYS	1	0.848	0.919	15.143	13.571	13.571	0.000	0.000	0.000	0.000
297	B	298	GLY	0	0.058	0.034	12.002	0.379	0.379	0.000	0.000	0.000	0.000
298	B	299	PRO	0	-0.004	0.011	6.977	0.588	0.588	0.000	0.000	0.000	0.000
299	B	300	ILE	0	0.029	0.020	6.983	-3.015	-3.015	0.000	0.000	0.000	0.000
300	B	301	THR	0	-0.007	-0.010	2.991	-4.277	-3.389	0.133	-0.209	-0.812	-0.001
301	B	302	ASP	-1	-0.687	-0.806	5.498	-42.769	-42.769	0.000	0.000	0.000	0.000
302	B	303	VAL	0	-0.009	0.002	8.017	1.028	1.028	0.000	0.000	0.000	0.000
303	B	304	PHE	0	0.016	0.000	10.063	-0.164	-0.164	0.000	0.000	0.000	0.000
304	B	305	TYR	0	0.013	-0.024	14.301	1.056	1.056	0.000	0.000	0.000	0.000
305	B	306	LYS	1	0.870	0.922	17.887	12.318	12.318	0.000	0.000	0.000	0.000
306	B	307	GLU	-1	-0.774	-0.822	21.164	-12.555	-12.555	0.000	0.000	0.000	0.000
307	B	308	ASN	0	-0.019	-0.021	23.146	0.038	0.038	0.000	0.000	0.000	0.000
308	B	309	SER	0	-0.025	-0.044	26.373	0.000	0.000	0.000	0.000	0.000	0.000
309	B	310	TYR	0	-0.034	-0.026	24.612	0.195	0.195	0.000	0.000	0.000	0.000
310	B	311	THR	0	-0.011	-0.034	27.051	-0.100	-0.100	0.000	0.000	0.000	0.000
311	B	312	THR	0	-0.046	-0.022	26.737	0.198	0.198	0.000	0.000	0.000	0.000
312	B	313	THR	0	-0.009	-0.008	28.451	0.241	0.241	0.000	0.000	0.000	0.000
313	B	314	ILE	0	-0.058	-0.032	26.159	0.343	0.343	0.000	0.000	0.000	0.000
314	B	315	LYS	0	0.010	0.016	30.308	-0.586	-0.586	0.000	0.000	0.000	0.000
315	B	609	HOH	0	-0.006	-0.010	2.850	-1.950	-0.609	0.357	-0.749	-0.949	-0.006
316	B	611	HOH	0	-0.013	-0.012	22.088	0.027	0.027	0.000	0.000	0.000	0.000
317	B	614	HOH	0	-0.043	-0.030	19.720	0.093	0.093	0.000	0.000	0.000	0.000
318	B	615	HOH	0	-0.065	-0.043	21.183	0.270	0.270	0.000	0.000	0.000	0.000
319	B	617	HOH	0	-0.038	-0.033	28.525	-0.029	-0.029	0.000	0.000	0.000	0.000
320	B	618	HOH	0	-0.019	-0.010	24.677	0.146	0.146	0.000	0.000	0.000	0.000
321	B	621	HOH	0	-0.055	-0.044	12.836	0.233	0.233	0.000	0.000	0.000	0.000
322	B	622	HOH	0	-0.029	-0.047	22.434	-0.134	-0.134	0.000	0.000	0.000	0.000
323	B	626	HOH	0	-0.037	-0.042	24.148	0.004	0.004	0.000	0.000	0.000	0.000
324	B	631	HOH	0	0.015	0.016	23.599	-0.115	-0.115	0.000	0.000	0.000	0.000
325	B	633	HOH	0	-0.039	-0.033	18.531	0.332	0.332	0.000	0.000	0.000	0.000
326	B	635	HOH	0	-0.034	-0.030	22.294	-0.005	-0.005	0.000	0.000	0.000	0.000
327	B	636	HOH	0	-0.049	-0.038	29.766	0.048	0.048	0.000	0.000	0.000	0.000
328	B	637	HOH	0	-0.052	-0.042	29.471	0.106	0.106	0.000	0.000	0.000	0.000
329	B	638	HOH	0	-0.021	-0.009	24.278	-0.019	-0.019	0.000	0.000	0.000	0.000
330	B	641	HOH	0	-0.011	-0.015	10.952	0.584	0.584	0.000	0.000	0.000	0.000
331	B	642	HOH	0	-0.001	-0.013	7.554	0.243	0.243	0.000	0.000	0.000	0.000
332	B	644	HOH	0	0.023	0.004	17.692	-0.317	-0.317	0.000	0.000	0.000	0.000
333	B	647	HOH	0	0.001	-0.008	9.582	0.770	0.770	0.000	0.000	0.000	0.000
334	B	648	HOH	0	-0.007	-0.007	36.206	-0.092	-0.092	0.000	0.000	0.000	0.000
335	B	649	HOH	0	-0.008	-0.012	18.673	0.143	0.143	0.000	0.000	0.000	0.000
336	B	653	HOH	0	-0.052	-0.042	32.928	0.049	0.049	0.000	0.000	0.000	0.000
337	B	654	HOH	0	-0.057	-0.048	15.181	-0.180	-0.180	0.000	0.000	0.000	0.000
338	B	657	HOH	0	-0.011	0.000	16.147	-0.040	-0.040	0.000	0.000	0.000	0.000
339	B	658	HOH	0	-0.051	-0.057	18.616	-0.226	-0.226	0.000	0.000	0.000	0.000
340	B	660	HOH	0	-0.037	-0.036	3.250	-3.964	-3.580	0.025	-0.161	-0.248	-0.001
341	B	661	HOH	0	0.029	0.028	12.275	0.024	0.024	0.000	0.000	0.000	0.000
342	B	662	HOH	0	-0.008	-0.017	3.635	-4.135	-3.882	0.005	-0.094	-0.164	0.000
343	B	663	HOH	0	-0.029	-0.023	23.085	0.134	0.134	0.000	0.000	0.000	0.000
344	B	664	HOH	0	-0.008	-0.016	7.847	1.076	1.076	0.000	0.000	0.000	0.000
345	B	665	HOH	0	-0.025	-0.034	20.014	0.199	0.199	0.000	0.000	0.000	0.000
346	B	666	HOH	0	-0.006	-0.001	25.443	-0.018	-0.018	0.000	0.000	0.000	0.000
347	B	667	HOH	0	-0.020	-0.026	4.239	-0.610	-0.519	0.001	-0.019	-0.073	0.000
348	B	668	HOH	0	-0.009	-0.016	23.288	-0.128	-0.128	0.000	0.000	0.000	0.000
349	B	670	HOH	0	-0.026	-0.030	19.124	-0.268	-0.268	0.000	0.000	0.000	0.000
350	B	671	HOH	0	-0.031	-0.025	11.909	-0.346	-0.346	0.000	0.000	0.000	0.000
351	B	672	HOH	0	0.013	-0.006	9.200	0.141	0.141	0.000	0.000	0.000	0.000
352	B	673	HOH	0	0.022	0.011	14.341	-0.094	-0.094	0.000	0.000	0.000	0.000
353	B	676	HOH	0	-0.010	-0.004	8.417	0.368	0.368	0.000	0.000	0.000	0.000
354	B	679	HOH	0	-0.007	-0.019	22.021	-0.044	-0.044	0.000	0.000	0.000	0.000
355	B	682	HOH	0	-0.027	-0.026	25.431	-0.198	-0.198	0.000	0.000	0.000	0.000
356	B	683	HOH	0	0.000	-0.010	29.014	-0.117	-0.117	0.000	0.000	0.000	0.000
357	B	684	HOH	0	0.007	-0.021	14.169	0.515	0.515	0.000	0.000	0.000	0.000
358	B	685	HOH	0	0.017	0.015	24.922	-0.142	-0.142	0.000	0.000	0.000	0.000
359	B	686	HOH	0	-0.013	-0.016	12.980	-0.239	-0.239	0.000	0.000	0.000	0.000
360	B	687	HOH	0	-0.016	-0.030	9.811	0.722	0.722	0.000	0.000	0.000	0.000
361	B	689	HOH	0	-0.059	-0.045	14.044	0.080	0.080	0.000	0.000	0.000	0.000
362	B	690	HOH	0	0.004	-0.007	15.080	0.153	0.153	0.000	0.000	0.000	0.000
363	B	691	HOH	0	-0.049	-0.045	22.731	-0.135	-0.135	0.000	0.000	0.000	0.000
364	B	694	HOH	0	-0.010	-0.021	22.063	-0.135	-0.135	0.000	0.000	0.000	0.000
365	B	696	HOH	0	0.020	0.016	15.525	0.074	0.074	0.000	0.000	0.000	0.000
366	B	697	HOH	0	-0.040	-0.022	13.342	-0.069	-0.069	0.000	0.000	0.000	0.000
367	B	699	HOH	0	0.021	0.005	16.783	0.097	0.097	0.000	0.000	0.000	0.000
368	B	701	HOH	0	-0.020	-0.017	13.514	0.459	0.459	0.000	0.000	0.000	0.000
369	B	702	HOH	0	-0.005	-0.016	8.725	-1.378	-1.378	0.000	0.000	0.000	0.000
370	B	703	HOH	0	0.008	-0.016	20.443	0.218	0.218	0.000	0.000	0.000	0.000
371	B	705	HOH	0	-0.001	-0.009	13.077	-0.292	-0.292	0.000	0.000	0.000	0.000
372	B	706	HOH	0	0.002	0.001	23.990	-0.016	-0.016	0.000	0.000	0.000	0.000
373	B	707	HOH	0	0.013	0.009	16.447	0.271	0.271	0.000	0.000	0.000	0.000
374	B	710	HOH	0	-0.003	-0.003	11.896	-0.166	-0.166	0.000	0.000	0.000	0.000
375	B	712	HOH	0	-0.038	-0.040	20.449	0.093	0.093	0.000	0.000	0.000	0.000
376	B	714	HOH	0	-0.013	-0.016	18.331	0.404	0.404	0.000	0.000	0.000	0.000
377	B	715	HOH	0	0.031	0.010	11.620	0.480	0.480	0.000	0.000	0.000	0.000
378	B	719	HOH	0	-0.041	-0.029	19.392	0.252	0.252	0.000	0.000	0.000	0.000
379	B	720	HOH	0	-0.035	-0.034	2.331	1.661	3.767	1.045	-1.454	-1.697	-0.011
380	B	722	HOH	0	-0.003	-0.014	2.546	1.526	2.450	0.484	-0.503	-0.905	0.000
381	B	724	HOH	0	0.034	0.025	10.385	-0.253	-0.253	0.000	0.000	0.000	0.000
382	B	726	HOH	0	0.006	0.004	24.319	-0.064	-0.064	0.000	0.000	0.000	0.000
383	B	730	HOH	0	0.011	-0.009	13.319	-0.350	-0.350	0.000	0.000	0.000	0.000
384	B	734	HOH	0	0.001	-0.011	11.957	0.025	0.025	0.000	0.000	0.000	0.000
385	B	735	HOH	0	-0.032	-0.022	17.040	0.167	0.167	0.000	0.000	0.000	0.000
386	B	740	HOH	0	0.030	0.010	20.076	-0.106	-0.106	0.000	0.000	0.000	0.000
387	B	742	HOH	0	0.046	0.028	24.152	-0.169	-0.169	0.000	0.000	0.000	0.000
388	B	745	HOH	0	-0.014	-0.020	25.548	0.014	0.014	0.000	0.000	0.000	0.000
389	B	748	HOH	0	-0.055	-0.047	31.047	-0.047	-0.047	0.000	0.000	0.000	0.000
390	B	749	HOH	0	-0.040	-0.036	10.552	0.430	0.430	0.000	0.000	0.000	0.000
391	B	750	HOH	0	0.010	0.006	10.600	-0.904	-0.904	0.000	0.000	0.000	0.000
392	B	765	HOH	0	-0.016	-0.013	10.228	0.406	0.406	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #393(B:501:JWX )