FMO DATABASE

FMODB ID: 7GGYK

Calculation Name: 7SQE-A-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: 7SQE

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-12-17

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	383
LigandCharge
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-4937970.989314
FMO2-HF: Nuclear repulsion	4805097.610348
FMO2-HF: Total energy	-132873.378966
FMO2-MP2: Total energy	-133252.388035

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.
-170.489	-130.563	63.655	-31.393	-72.186	0.243

Interactive mode: IFIE and PIEDA for fragment #383(A:501:JWX)

Summations of interaction energy for fragment #383(A: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.
-170.489	-130.563	63.655	-31.393	-72.186	-0.243

Interaction energy analysis for fragmet #383(A:501:JWX)

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 : 0.874

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	-0.002	-0.007	48.324	0.015	0.015	0.000	0.000	0.000	0.000
2	A	3	ARG	1	0.923	0.967	45.347	6.426	6.426	0.000	0.000	0.000	0.000
3	A	4	THR	0	-0.025	-0.032	45.316	-0.085	-0.085	0.000	0.000	0.000	0.000
4	A	5	ILE	0	-0.022	-0.005	40.032	0.083	0.083	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.942	0.970	42.624	6.380	6.380	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.009	0.012	37.131	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.023	0.014	36.200	0.180	0.180	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.009	0.007	33.513	-0.148	-0.148	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.021	0.013	29.645	0.026	0.026	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.025	0.007	27.527	-0.196	-0.196	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.715	-0.822	26.677	-10.151	-10.151	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.029	-0.002	28.172	-0.081	-0.081	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.050	-0.010	29.806	0.083	0.083	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.035	-0.022	32.393	0.527	0.527	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.020	-0.002	33.556	-0.170	-0.170	0.000	0.000	0.000	0.000
16	A	17	HIS	0	-0.025	-0.023	34.704	0.439	0.439	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.043	-0.030	38.036	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.008	0.008	37.524	0.204	0.204	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.035	-0.026	40.827	0.042	0.042	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.003	0.005	38.488	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.761	-0.867	41.868	-6.348	-6.348	0.000	0.000	0.000	0.000
22	A	23	MET	0	-0.062	-0.029	41.945	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.087	-0.057	42.551	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.020	0.002	40.269	0.007	0.007	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.033	-0.045	35.060	-0.089	-0.089	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.053	0.004	33.340	0.144	0.144	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.022	0.008	32.597	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.058	-0.017	33.343	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.004	0.012	36.819	0.209	0.209	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.004	-0.012	33.456	0.078	0.078	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.028	0.036	31.680	-0.156	-0.156	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.039	-0.041	26.519	0.061	0.061	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.010	0.008	28.573	0.087	0.087	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.060	-0.038	23.484	-0.186	-0.186	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.012	0.016	27.544	0.233	0.233	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.900	-0.940	27.149	-9.854	-9.854	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.021	0.009	23.326	-0.292	-0.292	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.071	-0.029	23.207	-0.315	-0.315	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.809	-0.873	24.240	-10.198	-10.198	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.010	-0.016	26.145	0.173	0.173	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.045	0.006	27.780	0.389	0.389	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.913	0.944	29.324	9.335	9.335	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.013	0.000	30.968	0.172	0.172	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.859	0.924	34.258	7.000	7.000	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.010	0.014	37.552	-0.078	-0.078	0.000	0.000	0.000	0.000
46	A	47	HIS	0	0.053	0.050	38.559	0.134	0.134	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.069	0.016	40.143	-0.070	-0.070	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.048	-0.039	38.996	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.015	0.006	35.367	-0.068	-0.068	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.799	-0.885	38.373	-6.957	-6.957	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.004	0.000	40.276	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.885	0.965	34.863	7.803	7.803	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.044	0.018	31.440	0.144	0.144	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.030	-0.019	31.021	-0.219	-0.219	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.005	-0.024	25.888	0.103	0.103	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.005	0.004	28.821	0.064	0.064	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.009	-0.008	24.254	-0.300	-0.300	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.017	0.006	26.278	0.287	0.287	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.046	-0.024	29.273	-0.125	-0.125	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.765	-0.885	31.797	-8.017	-8.017	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.852	-0.923	32.932	-8.669	-8.669	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.018	-0.013	33.661	-0.120	-0.120	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.005	0.014	31.117	-0.244	-0.244	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.824	0.899	29.066	8.556	8.556	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.012	0.016	29.015	-0.352	-0.352	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.758	-0.837	30.068	-9.065	-9.065	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.002	-0.010	25.647	-0.322	-0.322	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.029	-0.009	24.470	-0.516	-0.516	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.900	-0.957	25.903	-9.686	-9.686	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.026	-0.019	24.951	-0.438	-0.438	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.048	-0.062	21.107	-0.541	-0.541	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.055	0.000	21.038	-0.836	-0.836	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.038	0.008	18.694	-0.442	-0.442	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.024	0.008	21.372	0.279	0.279	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.816	-0.857	17.221	-14.359	-14.359	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.028	-0.004	20.573	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.053	-0.033	17.778	0.007	0.007	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.002	0.003	16.211	-0.258	-0.258	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.007	0.016	18.911	-0.371	-0.371	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.067	0.027	20.746	-0.039	-0.039	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.802	0.885	13.548	16.688	16.688	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.017	0.009	16.390	-0.642	-0.642	0.000	0.000	0.000	0.000
83	A	84	MET	0	0.003	0.013	18.107	-0.090	-0.090	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.020	-0.016	16.835	0.234	0.234	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.002	0.005	14.334	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.033	0.021	15.857	-0.085	-0.085	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.016	-0.013	19.121	0.469	0.469	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.028	-0.018	16.178	0.575	0.575	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.035	0.016	15.271	0.305	0.305	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.864	0.929	17.889	11.421	11.421	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.811	0.899	20.538	12.878	12.878	0.000	0.000	0.000	0.000
92	A	93	TRP	0	-0.063	-0.033	12.291	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.885	0.944	19.795	12.634	12.634	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.053	0.001	17.967	-1.035	-1.035	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.022	0.001	19.478	0.559	0.559	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.032	0.033	21.217	-0.516	-0.516	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.021	0.013	19.691	0.428	0.428	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.000	0.003	21.405	-0.640	-0.640	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.030	0.014	23.226	-0.123	-0.123	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.015	0.008	18.419	0.047	0.047	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.002	-0.006	20.042	0.348	0.348	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.013	-0.001	16.595	-1.282	-1.282	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.011	-0.007	13.733	0.661	0.661	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.926	0.982	15.840	13.700	13.700	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.048	0.032	10.864	0.836	0.836	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.005	-0.017	13.852	1.412	1.412	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.840	-0.900	12.133	-18.411	-18.411	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.006	-0.001	7.001	-0.906	-0.906	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.064	0.050	7.944	-3.782	-3.782	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.045	0.016	7.441	-0.539	-0.539	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.017	-0.014	5.119	0.310	0.310	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.029	0.017	6.833	1.284	1.284	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.004	-0.002	10.323	1.528	1.528	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.011	-0.007	7.966	1.671	1.671	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.008	0.021	9.524	1.168	1.168	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.023	0.009	11.107	1.525	1.525	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.017	-0.007	13.621	1.366	1.366	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.015	-0.015	12.025	0.897	0.897	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.002	-0.008	14.365	1.055	1.055	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.070	-0.023	16.772	1.784	1.784	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.037	-0.012	16.346	1.336	1.336	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.044	-0.004	15.123	0.083	0.083	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.900	-0.942	19.102	-12.146	-12.146	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.012	-0.018	17.577	-0.277	-0.277	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.890	0.965	21.549	12.071	12.071	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.021	-0.011	17.286	-0.217	-0.217	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.002	-0.018	22.062	0.921	0.921	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.078	0.045	20.217	0.442	0.442	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.007	0.013	23.506	-0.369	-0.369	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.031	0.037	22.014	-0.073	-0.073	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.016	-0.012	17.252	-0.229	-0.229	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.008	0.004	21.327	-0.130	-0.130	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.760	-0.845	24.566	-10.865	-10.865	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.022	0.018	21.474	0.141	0.141	0.000	0.000	0.000	0.000
135	A	136	TYR	0	0.016	0.012	20.115	-0.329	-0.329	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.006	-0.008	22.434	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.881	0.938	24.924	11.502	11.502	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.004	-0.004	20.335	0.061	0.061	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.841	0.932	22.330	12.931	12.931	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.003	0.016	24.100	0.206	0.206	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.010	0.011	24.177	0.423	0.423	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.900	-0.933	24.340	-11.130	-11.130	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.049	0.032	19.120	0.084	0.084	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.004	0.028	19.198	-0.747	-0.747	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.055	0.014	18.869	-0.602	-0.602	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.028	0.016	17.105	-0.571	-0.571	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.029	-0.026	14.803	-1.004	-1.004	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.032	-0.002	14.105	-1.057	-1.057	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.022	0.010	15.211	-0.443	-0.443	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.004	0.010	11.176	-0.623	-0.623	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.039	-0.011	9.159	-1.121	-1.121	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.022	0.022	11.169	-0.580	-0.580	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.018	-0.050	13.363	0.034	0.034	0.000	0.000	0.000	0.000
154	A	155	CYS	0	-0.089	-0.030	7.870	-0.606	-0.606	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.072	-0.033	8.188	-0.776	-0.776	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.846	0.944	2.722	34.453	35.102	0.152	-0.157	-0.643	0.001
157	A	158	THR	0	-0.039	-0.038	8.024	2.077	2.077	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.034	0.009	8.624	-1.610	-1.610	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.022	0.005	9.960	0.848	0.848	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.814	-0.877	4.531	-28.872	-28.733	-0.001	-0.007	-0.132	0.000
161	A	162	LEU	0	0.009	0.016	2.743	-0.531	0.295	0.305	-0.234	-0.898	0.001
162	A	163	GLY	0	0.047	0.009	2.835	-0.931	1.586	1.351	-1.549	-2.319	-0.003
163	A	164	ASP	-1	-0.736	-0.839	1.761	-124.234	-121.109	21.155	-10.009	-14.271	-0.100
164	A	165	VAL	0	0.010	0.007	3.144	9.849	9.576	0.126	0.831	-0.683	0.000
165	A	166	ARG	1	0.883	0.934	4.060	52.962	53.419	0.000	-0.025	-0.432	0.000
166	A	167	GLU	-1	-0.842	-0.905	1.859	-79.021	-78.979	12.246	-6.144	-6.143	-0.074
167	A	168	THR	0	0.006	-0.007	5.923	5.816	5.816	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.041	-0.023	8.506	3.463	3.463	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.048	-0.028	8.315	2.746	2.746	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.041	0.014	7.005	3.282	3.282	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.011	-0.010	11.452	2.036	2.036	0.000	0.000	0.000	0.000
172	A	173	PHE	0	-0.004	-0.029	13.033	1.369	1.369	0.000	0.000	0.000	0.000
173	A	174	GLN	0	-0.046	-0.022	13.023	1.997	1.997	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.003	0.014	15.957	1.362	1.362	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.007	0.006	18.706	0.636	0.636	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.046	-0.006	20.326	0.189	0.189	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.051	0.014	18.240	0.101	0.101	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.833	-0.909	22.308	-12.782	-12.782	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.018	-0.015	24.640	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	181	CYS	0	-0.025	0.010	21.748	0.128	0.128	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.825	0.903	23.546	10.668	10.668	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.841	0.932	15.186	16.754	16.754	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.017	0.004	22.072	0.056	0.056	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.000	0.001	17.829	-0.312	-0.312	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.042	0.007	22.173	0.422	0.422	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.003	-0.002	20.224	-0.499	-0.499	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.008	0.001	22.905	0.493	0.493	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.058	-0.021	23.972	-0.261	-0.261	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.960	0.968	25.342	10.166	10.166	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.019	-0.013	27.011	0.163	0.163	0.000	0.000	0.000	0.000
191	A	192	CYS	0	0.015	-0.028	25.080	0.221	0.221	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.083	0.068	28.187	0.177	0.177	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.004	0.014	27.074	-0.550	-0.550	0.000	0.000	0.000	0.000
194	A	194	GLN	0	0.029	0.035	22.614	-0.243	-0.243	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.022	0.033	24.552	-0.434	-0.434	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.040	-0.025	21.699	-0.064	-0.064	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.032	0.009	23.641	0.055	0.055	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.024	0.011	17.285	0.046	0.046	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.838	0.888	21.367	12.677	12.677	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.050	0.043	20.678	-0.482	-0.482	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.036	0.003	14.108	-0.219	-0.219	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.872	-0.923	15.285	-17.516	-17.516	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.032	-0.013	16.268	-0.096	-0.096	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.013	0.009	15.720	0.386	0.386	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.038	0.002	9.738	-0.403	-0.403	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.009	-0.013	11.625	1.307	1.307	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.013	0.014	3.095	-1.432	-0.888	0.088	-0.110	-0.521	0.000
208	A	209	GLY	0	-0.035	-0.028	8.264	1.407	1.407	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.072	-0.046	9.179	1.678	1.678	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.058	0.044	8.319	-0.354	-0.354	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.000	0.024	12.333	0.753	0.753	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.017	-0.035	16.128	-0.153	-0.153	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.819	-0.914	18.056	-12.221	-12.221	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.039	-0.031	17.518	0.688	0.688	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.003	0.002	15.892	0.305	0.305	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.833	0.914	18.395	12.988	12.988	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.924	0.990	21.897	12.451	12.451	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.008	0.005	21.017	0.485	0.485	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.053	-0.014	15.459	-0.105	-0.105	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.002	0.017	16.862	0.491	0.491	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.022	0.012	14.056	-0.948	-0.948	0.000	0.000	0.000	0.000
222	A	223	PRO	0	-0.005	0.005	13.701	0.846	0.846	0.000	0.000	0.000	0.000
223	A	224	CYS	0	0.031	0.023	16.749	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.051	0.005	19.810	-0.065	-0.065	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.053	-0.011	21.193	0.051	0.051	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.035	0.027	20.500	0.351	0.351	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.940	0.968	21.029	10.127	10.127	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.021	0.011	15.774	-0.597	-0.597	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.034	-0.009	19.409	0.691	0.691	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.003	-0.016	19.540	-0.390	-0.390	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.903	0.966	15.696	16.323	16.323	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.012	-0.002	19.657	-0.335	-0.335	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.010	0.014	19.959	0.144	0.144	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.002	-0.004	21.919	0.438	0.438	0.000	0.000	0.000	0.000
235	A	236	GLN	0	0.017	-0.011	24.286	0.466	0.466	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.003	-0.002	19.865	-0.696	-0.696	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.805	-0.855	23.779	-10.323	-10.323	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.029	-0.008	20.350	-0.206	-0.206	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.030	0.033	21.668	0.196	0.196	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.019	0.018	15.805	-0.082	-0.082	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.035	0.007	16.661	0.101	0.101	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.015	0.015	8.000	0.223	0.223	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.050	0.030	11.912	0.102	0.102	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.013	-0.019	6.439	0.118	0.118	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.017	0.010	6.473	2.363	2.363	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.020	0.018	2.745	-5.468	-3.239	0.588	-0.798	-2.019	0.008
247	A	247	PRO	0	-0.002	0.016	2.669	-1.701	1.209	5.051	-1.412	-6.549	0.017
248	A	249	ALA	0	0.012	0.018	5.444	1.470	1.470	0.000	0.000	0.000	0.000
249	A	250	GLN	0	-0.021	-0.005	8.288	0.939	0.939	0.000	0.000	0.000	0.000
250	A	251	TYR	0	0.024	0.008	11.603	0.599	0.599	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.861	-0.927	13.341	-13.381	-13.381	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.064	-0.012	12.590	-0.276	-0.276	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.844	0.904	16.629	12.917	12.917	0.000	0.000	0.000	0.000
254	A	255	HIS	0	0.015	-0.006	20.362	-0.237	-0.237	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.009	0.008	22.220	0.344	0.344	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.095	-0.061	20.083	0.023	0.023	0.000	0.000	0.000	0.000
257	A	258	PHE	0	-0.030	-0.018	15.162	-0.427	-0.427	0.000	0.000	0.000	0.000
258	A	259	THR	0	0.002	0.021	17.117	0.677	0.677	0.000	0.000	0.000	0.000
259	A	260	CYS	0	0.002	0.012	13.318	0.595	0.595	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.006	0.004	11.128	-0.247	-0.247	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.003	-0.008	6.249	1.907	1.907	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.814	-0.891	7.380	-23.099	-23.099	0.000	0.000	0.000	0.000
263	A	264	TYR	0	-0.029	-0.037	2.481	-14.210	-8.601	4.453	-2.344	-7.718	-0.031
264	A	265	THR	0	0.000	0.000	5.319	2.891	2.985	-0.001	-0.002	-0.092	0.000
265	A	266	GLY	0	0.019	0.003	5.288	-0.895	-0.895	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.018	-0.010	2.471	-2.458	-1.515	0.569	-0.529	-0.983	-0.002
267	A	268	TYR	0	0.025	0.013	2.659	-21.301	-10.552	10.087	-4.211	-16.625	0.003
268	A	269	GLN	0	0.030	0.017	2.304	-15.531	-13.496	3.303	-0.945	-4.393	-0.032
269	A	270	CYS	0	-0.013	-0.014	3.635	-2.047	-1.180	0.016	-0.244	-0.639	-0.001
270	A	271	GLY	0	0.038	0.016	5.486	0.617	0.617	0.000	0.000	0.000	0.000
271	A	272	HIS	0	-0.097	-0.048	6.080	-0.789	-0.789	0.000	0.000	0.000	0.000
272	A	273	TYR	0	-0.003	-0.028	2.531	-9.584	-7.754	2.409	-1.020	-3.219	-0.015
273	A	274	LYS	1	0.858	0.938	6.984	23.534	23.534	0.000	0.000	0.000	0.000
274	A	275	HIS	0	0.027	0.011	9.209	-0.457	-0.457	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.001	0.005	11.775	1.586	1.586	0.000	0.000	0.000	0.000
276	A	277	THR	0	0.003	-0.022	14.257	-0.187	-0.187	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.059	0.044	17.302	0.603	0.603	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.847	0.926	20.441	13.769	13.769	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.733	-0.847	23.730	-11.220	-11.220	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.042	-0.027	23.757	0.394	0.394	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.028	0.008	18.378	-0.330	-0.330	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.059	-0.069	19.310	0.561	0.561	0.000	0.000	0.000	0.000
283	A	284	CYS	0	-0.029	-0.004	13.807	-0.978	-0.978	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.000	-0.012	15.070	0.987	0.987	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.790	-0.889	13.203	-22.247	-22.247	0.000	0.000	0.000	0.000
286	A	287	GLY	0	0.071	0.033	14.207	0.748	0.748	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.036	-0.025	15.681	0.548	0.548	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.039	0.002	17.477	0.908	0.908	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.000	0.009	17.959	-0.736	-0.736	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.020	-0.011	18.282	0.401	0.401	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.894	0.956	19.713	10.535	10.535	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.025	-0.020	20.166	0.144	0.144	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.048	0.023	22.537	-0.134	-0.134	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.834	-0.898	21.365	-12.077	-12.077	0.000	0.000	0.000	0.000
295	A	296	TYR	0	-0.021	-0.045	11.761	-0.215	-0.215	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.916	0.938	15.046	15.990	15.990	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.018	0.019	12.390	0.405	0.405	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.035	-0.007	7.293	0.590	0.590	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.058	0.040	7.590	-1.982	-1.982	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.020	-0.007	2.913	-4.090	-3.166	0.169	-0.195	-0.897	-0.001
301	A	302	ASP	-1	-0.670	-0.799	5.465	-42.815	-42.815	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.004	0.010	7.868	0.946	0.946	0.000	0.000	0.000	0.000
303	A	304	PHE	0	0.010	-0.002	9.928	-0.128	-0.128	0.000	0.000	0.000	0.000
304	A	305	TYR	0	0.014	-0.028	14.198	1.028	1.028	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.866	0.940	17.810	12.232	12.232	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.770	-0.823	21.105	-12.516	-12.516	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.040	-0.044	23.116	0.126	0.126	0.000	0.000	0.000	0.000
308	A	309	SER	0	-0.025	-0.041	26.307	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	310	TYR	0	-0.012	-0.012	24.542	0.215	0.215	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.026	-0.021	26.837	-0.106	-0.106	0.000	0.000	0.000	0.000
311	A	311	THR	0	0.006	0.009	26.641	0.284	0.284	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.049	-0.038	28.371	0.223	0.223	0.000	0.000	0.000	0.000
313	A	314	ILE	0	-0.006	-0.004	26.410	0.335	0.335	0.000	0.000	0.000	0.000
314	A	315	LYS	0	0.028	0.044	30.523	-0.152	-0.152	0.000	0.000	0.000	0.000
315	A	608	HOH	0	-0.043	-0.029	24.006	0.140	0.140	0.000	0.000	0.000	0.000
316	A	611	HOH	0	-0.019	-0.012	24.707	0.160	0.160	0.000	0.000	0.000	0.000
317	A	612	HOH	0	0.005	-0.002	20.695	-0.089	-0.089	0.000	0.000	0.000	0.000
318	A	613	HOH	0	-0.032	-0.038	24.047	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	614	HOH	0	-0.026	-0.027	29.198	0.100	0.100	0.000	0.000	0.000	0.000
320	A	615	HOH	0	-0.010	-0.017	7.277	0.203	0.203	0.000	0.000	0.000	0.000
321	A	617	HOH	0	-0.038	-0.030	19.550	0.092	0.092	0.000	0.000	0.000	0.000
322	A	620	HOH	0	-0.006	0.004	25.330	-0.064	-0.064	0.000	0.000	0.000	0.000
323	A	621	HOH	0	-0.034	-0.028	28.621	-0.034	-0.034	0.000	0.000	0.000	0.000
324	A	622	HOH	0	-0.012	-0.016	7.855	1.038	1.038	0.000	0.000	0.000	0.000
325	A	624	HOH	0	-0.007	-0.007	27.099	-0.143	-0.143	0.000	0.000	0.000	0.000
326	A	626	HOH	0	-0.004	-0.004	29.762	-0.153	-0.153	0.000	0.000	0.000	0.000
327	A	631	HOH	0	-0.039	-0.029	29.241	0.011	0.011	0.000	0.000	0.000	0.000
328	A	632	HOH	0	-0.020	-0.013	23.814	-0.019	-0.019	0.000	0.000	0.000	0.000
329	A	634	HOH	0	-0.037	-0.028	29.436	0.104	0.104	0.000	0.000	0.000	0.000
330	A	635	HOH	0	0.018	0.023	13.063	-0.156	-0.156	0.000	0.000	0.000	0.000
331	A	639	HOH	0	-0.040	-0.032	27.594	0.070	0.070	0.000	0.000	0.000	0.000
332	A	640	HOH	0	-0.036	-0.035	3.196	-3.967	-3.505	0.033	-0.210	-0.286	-0.001
333	A	642	HOH	0	0.026	0.006	13.340	0.410	0.410	0.000	0.000	0.000	0.000
334	A	646	HOH	0	-0.035	-0.031	29.720	0.021	0.021	0.000	0.000	0.000	0.000
335	A	652	HOH	0	-0.013	-0.009	36.287	-0.098	-0.098	0.000	0.000	0.000	0.000
336	A	655	HOH	0	-0.021	-0.038	32.080	-0.104	-0.104	0.000	0.000	0.000	0.000
337	A	656	HOH	0	-0.008	-0.018	28.094	0.073	0.073	0.000	0.000	0.000	0.000
338	A	658	HOH	0	-0.041	-0.045	19.937	0.248	0.248	0.000	0.000	0.000	0.000
339	A	659	HOH	0	0.001	-0.011	23.764	0.189	0.189	0.000	0.000	0.000	0.000
340	A	661	HOH	0	-0.007	-0.020	21.355	-0.210	-0.210	0.000	0.000	0.000	0.000
341	A	662	HOH	0	-0.002	-0.001	6.507	0.002	0.002	0.000	0.000	0.000	0.000
342	A	664	HOH	0	-0.022	-0.037	9.429	0.714	0.714	0.000	0.000	0.000	0.000
343	A	668	HOH	0	-0.019	-0.018	17.859	0.415	0.415	0.000	0.000	0.000	0.000
344	A	669	HOH	0	-0.006	-0.012	23.201	-0.135	-0.135	0.000	0.000	0.000	0.000
345	A	670	HOH	0	-0.009	-0.017	3.572	-4.223	-3.936	0.006	-0.111	-0.182	0.000
346	A	671	HOH	0	-0.032	-0.029	24.727	-0.014	-0.014	0.000	0.000	0.000	0.000
347	A	674	HOH	0	-0.053	-0.044	32.357	0.049	0.049	0.000	0.000	0.000	0.000
348	A	678	HOH	0	0.022	-0.008	29.293	-0.144	-0.144	0.000	0.000	0.000	0.000
349	A	679	HOH	0	-0.036	-0.029	13.197	-0.353	-0.353	0.000	0.000	0.000	0.000
350	A	680	HOH	0	-0.034	-0.027	21.788	-0.078	-0.078	0.000	0.000	0.000	0.000
351	A	681	HOH	0	0.007	0.005	27.791	0.071	0.071	0.000	0.000	0.000	0.000
352	A	682	HOH	0	0.006	-0.006	31.655	-0.110	-0.110	0.000	0.000	0.000	0.000
353	A	690	HOH	0	0.004	-0.007	9.456	0.762	0.762	0.000	0.000	0.000	0.000
354	A	693	HOH	0	-0.027	-0.028	24.499	-0.065	-0.065	0.000	0.000	0.000	0.000
355	A	694	HOH	0	-0.040	-0.031	24.783	-0.097	-0.097	0.000	0.000	0.000	0.000
356	A	695	HOH	0	-0.001	-0.030	14.042	0.510	0.510	0.000	0.000	0.000	0.000
357	A	700	HOH	0	-0.004	-0.014	8.658	-1.392	-1.392	0.000	0.000	0.000	0.000
358	A	701	HOH	0	0.019	-0.006	9.054	0.132	0.132	0.000	0.000	0.000	0.000
359	A	706	HOH	0	-0.010	-0.002	26.365	-0.051	-0.051	0.000	0.000	0.000	0.000
360	A	707	HOH	0	-0.017	-0.020	23.548	0.002	0.002	0.000	0.000	0.000	0.000
361	A	709	HOH	0	-0.032	-0.030	2.332	1.502	3.609	1.155	-1.533	-1.729	-0.013
362	A	710	HOH	0	-0.031	-0.036	22.282	-0.166	-0.166	0.000	0.000	0.000	0.000
363	A	713	HOH	0	-0.007	-0.006	28.911	-0.065	-0.065	0.000	0.000	0.000	0.000
364	A	714	HOH	0	-0.026	-0.031	20.051	0.115	0.115	0.000	0.000	0.000	0.000
365	A	716	HOH	0	-0.002	-0.012	22.060	0.039	0.039	0.000	0.000	0.000	0.000
366	A	720	HOH	0	0.000	-0.011	29.299	-0.047	-0.047	0.000	0.000	0.000	0.000
367	A	727	HOH	0	0.008	-0.007	11.635	0.029	0.029	0.000	0.000	0.000	0.000
368	A	730	HOH	0	0.038	0.021	24.487	-0.130	-0.130	0.000	0.000	0.000	0.000
369	A	735	HOH	0	0.016	0.011	18.200	-0.068	-0.068	0.000	0.000	0.000	0.000
370	A	736	HOH	0	0.024	0.001	19.857	-0.066	-0.066	0.000	0.000	0.000	0.000
371	A	739	HOH	0	0.003	-0.015	2.607	1.472	2.326	0.395	-0.435	-0.813	0.000
372	A	742	HOH	0	0.032	0.024	10.699	-0.245	-0.245	0.000	0.000	0.000	0.000
373	A	745	HOH	0	-0.007	-0.008	29.714	-0.126	-0.126	0.000	0.000	0.000	0.000
374	A	748	HOH	0	0.025	0.001	23.751	-0.189	-0.189	0.000	0.000	0.000	0.000
375	A	752	HOH	0	0.000	-0.009	24.913	-0.059	-0.059	0.000	0.000	0.000	0.000
376	A	754	HOH	0	0.002	-0.012	30.016	-0.105	-0.105	0.000	0.000	0.000	0.000
377	A	756	HOH	0	0.002	0.004	10.723	-0.938	-0.938	0.000	0.000	0.000	0.000
378	A	760	HOH	0	0.037	0.028	32.091	-0.030	-0.030	0.000	0.000	0.000	0.000
379	A	763	HOH	0	0.016	0.007	26.062	-0.160	-0.160	0.000	0.000	0.000	0.000
380	A	766	HOH	0	0.038	0.028	24.024	-0.131	-0.131	0.000	0.000	0.000	0.000
381	A	769	HOH	0	0.003	0.001	9.982	0.495	0.495	0.000	0.000	0.000	0.000
382	A	771	HOH	0	-0.043	-0.028	30.250	0.077	0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #383(A:501:JWX)