FMO DATABASE

FMODB ID: J3MJ9

Calculation Name: 7RZC-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: 7RZC

Chain ID: A

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	383
LigandResidueName	JWX
LigandFragmentNumber	383
LigandCharge	JWX=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4931466.897395
FMO2-HF: Nuclear repulsion	4798270.848797
FMO2-HF: Total energy	-133196.048599
FMO2-MP2: Total energy	-133574.964177

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.
-171.046	-130.696	60.356	-31.286	-69.425	0.257

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.
-171.046	-130.696	60.356	-31.286	-69.425	-0.257

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 : 0.745 / q_NPA : 0.867

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	0.012	-0.002	47.797	0.025	0.025	0.000	0.000	0.000	0.000
2	A	3	ARG	1	0.936	0.975	45.093	6.407	6.407	0.000	0.000	0.000	0.000
3	A	4	THR	0	-0.029	-0.026	45.181	-0.087	-0.087	0.000	0.000	0.000	0.000
4	A	5	ILE	0	-0.019	0.000	40.011	0.092	0.092	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.942	0.972	42.484	6.391	6.391	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.006	0.013	37.030	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.023	0.011	36.076	0.177	0.177	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.002	0.001	33.375	-0.145	-0.145	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.012	0.008	29.602	0.035	0.035	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.024	0.001	27.423	-0.198	-0.198	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.715	-0.828	26.533	-10.167	-10.167	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.043	-0.010	28.068	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.055	-0.014	29.537	0.084	0.084	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.047	-0.028	32.287	0.535	0.535	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.019	0.001	33.543	-0.178	-0.178	0.000	0.000	0.000	0.000
16	A	17	HIS	0	-0.026	-0.023	34.535	0.442	0.442	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.041	-0.030	37.923	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.008	0.010	37.398	0.211	0.211	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.030	-0.025	40.734	0.026	0.026	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.005	0.008	38.357	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.775	-0.876	41.702	-6.376	-6.376	0.000	0.000	0.000	0.000
22	A	23	MET	0	-0.056	-0.031	41.797	-0.090	-0.090	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.122	-0.075	42.613	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	25	MET	0	0.005	0.015	40.145	0.006	0.006	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.036	-0.040	34.491	0.020	0.020	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.046	-0.005	33.239	0.130	0.130	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.006	0.004	32.519	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.069	-0.034	33.259	0.018	0.018	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.012	0.010	36.643	0.190	0.190	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.015	-0.006	33.440	0.087	0.087	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.044	0.046	31.604	-0.161	-0.161	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.042	-0.041	26.439	0.041	0.041	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.017	0.011	28.474	0.087	0.087	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.059	-0.033	23.474	-0.212	-0.212	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.014	0.022	27.407	0.208	0.208	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.850	-0.908	27.075	-9.829	-9.829	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.022	0.011	23.310	-0.305	-0.305	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.068	-0.028	23.137	-0.337	-0.337	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.760	-0.846	24.228	-10.176	-10.176	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.006	-0.011	26.107	0.173	0.173	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.049	0.016	27.626	0.384	0.384	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.896	0.934	28.833	9.567	9.567	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.015	0.004	30.630	0.174	0.174	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.879	0.929	34.143	7.046	7.046	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.011	0.015	37.346	-0.086	-0.086	0.000	0.000	0.000	0.000
46	A	47	HIS	0	0.055	0.049	38.425	0.117	0.117	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.054	0.007	40.023	-0.086	-0.086	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.048	-0.039	38.801	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.010	0.010	35.263	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.807	-0.896	38.230	-6.989	-6.989	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.009	0.009	40.132	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.890	0.965	34.682	8.027	8.027	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.039	0.016	31.353	0.144	0.144	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.028	-0.015	30.913	-0.251	-0.251	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.038	0.006	25.827	0.133	0.133	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.003	0.001	28.717	0.079	0.079	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.011	0.000	24.134	-0.279	-0.279	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.019	-0.003	26.400	0.318	0.318	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.075	-0.030	29.338	0.095	0.095	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.754	-0.882	32.022	-8.054	-8.054	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.860	-0.926	32.765	-8.714	-8.714	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.018	-0.011	33.597	-0.111	-0.111	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.000	0.009	30.908	-0.255	-0.255	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.824	0.901	28.848	8.610	8.610	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.020	0.020	28.690	-0.373	-0.373	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.742	-0.830	29.852	-9.083	-9.083	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.004	-0.009	25.591	-0.314	-0.314	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.038	-0.018	24.045	-0.543	-0.543	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.910	-0.964	25.589	-9.742	-9.742	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.024	-0.014	24.953	-0.393	-0.393	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.049	-0.056	20.875	-0.556	-0.556	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.050	0.001	20.787	-0.845	-0.845	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.031	-0.001	18.496	-0.468	-0.468	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.043	0.017	21.204	0.339	0.339	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.836	-0.861	17.121	-14.443	-14.443	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.028	-0.001	20.439	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.057	-0.041	17.630	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.007	0.008	16.043	-0.267	-0.267	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.005	0.007	18.754	-0.385	-0.385	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.063	0.028	20.661	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.806	0.885	13.361	16.886	16.886	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.023	0.002	16.245	-0.525	-0.525	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.031	0.004	17.997	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.008	-0.014	16.746	0.247	0.247	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.006	0.010	14.307	-0.125	-0.125	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.034	0.024	15.889	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.017	-0.014	19.176	0.483	0.483	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.029	-0.019	16.263	0.586	0.586	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.030	0.007	15.337	0.361	0.361	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.853	0.923	17.957	11.482	11.482	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.831	0.906	20.588	12.871	12.871	0.000	0.000	0.000	0.000
92	A	93	TRP	0	-0.046	-0.025	12.427	0.049	0.049	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.860	0.933	19.979	13.022	13.022	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.064	0.005	18.061	-1.007	-1.007	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.019	0.001	19.611	0.600	0.600	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.010	0.002	21.422	-0.502	-0.502	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.011	0.001	19.791	0.367	0.367	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.030	-0.014	21.189	0.032	0.032	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.038	0.020	23.677	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.036	-0.003	18.725	0.054	0.054	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.006	-0.006	20.246	0.343	0.343	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.018	-0.007	16.682	-1.289	-1.289	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.002	-0.011	13.910	0.723	0.723	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.922	0.977	15.963	13.763	13.763	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.047	0.035	10.918	0.902	0.902	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.002	-0.015	14.087	1.384	1.384	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.839	-0.903	12.142	-18.463	-18.463	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.013	-0.014	7.257	-0.813	-0.813	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.041	0.031	8.408	-3.182	-3.182	0.000	0.000	0.000	0.000
110	A	111	CYS	0	0.012	0.023	7.955	-0.834	-0.834	0.000	0.000	0.000	0.000
111	A	112	TYR	0	0.002	-0.011	5.338	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.025	0.019	7.141	1.074	1.074	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.005	0.000	10.606	1.494	1.494	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.022	-0.009	8.191	1.661	1.661	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.015	0.021	9.942	1.135	1.135	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.019	0.008	11.493	1.469	1.469	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.023	-0.015	13.756	1.315	1.315	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.012	-0.014	12.278	0.922	0.922	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.001	-0.006	14.799	1.008	1.008	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.061	-0.015	17.123	1.754	1.754	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.049	-0.019	16.643	1.313	1.313	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.052	-0.008	15.447	0.164	0.164	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.894	-0.945	19.435	-12.020	-12.020	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.009	-0.019	17.756	-0.235	-0.235	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.915	0.970	21.776	11.631	11.631	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.006	-0.015	16.989	-0.274	-0.274	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.047	0.007	21.799	1.007	1.007	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.069	0.041	20.042	0.495	0.495	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.012	0.007	23.328	-0.375	-0.375	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.043	0.048	21.766	-0.061	-0.061	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.009	-0.011	17.058	-0.212	-0.212	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.019	-0.003	21.115	0.150	0.150	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.759	-0.839	24.362	-10.889	-10.889	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.016	-0.013	21.279	0.104	0.104	0.000	0.000	0.000	0.000
135	A	136	TYR	0	0.004	0.002	20.326	-0.311	-0.311	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.008	-0.003	22.537	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.889	0.927	25.041	11.349	11.349	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.018	-0.004	20.545	0.056	0.056	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.852	0.930	22.687	12.807	12.807	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.012	0.010	24.416	0.174	0.174	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.003	0.003	24.374	0.386	0.386	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.874	-0.917	24.494	-11.174	-11.174	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.058	0.030	19.322	0.065	0.065	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.015	0.017	19.267	-0.745	-0.745	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.060	0.029	18.850	-0.532	-0.532	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.040	0.030	17.224	-0.534	-0.534	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.025	-0.024	14.916	-0.978	-0.978	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.044	-0.010	14.121	-1.074	-1.074	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.023	0.018	15.145	-0.522	-0.522	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.003	0.009	10.969	-0.631	-0.631	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.035	-0.010	9.191	-1.242	-1.242	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.025	0.019	11.165	-0.534	-0.534	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.025	-0.052	13.179	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	155	CYS	0	-0.091	-0.036	7.665	-0.582	-0.582	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.071	-0.031	8.057	-0.797	-0.797	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.857	0.955	2.636	35.847	36.507	0.224	-0.175	-0.709	0.001
157	A	158	THR	0	-0.038	-0.041	7.975	2.223	2.223	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.031	0.006	8.705	-1.593	-1.593	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.019	0.002	9.934	0.778	0.778	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.829	-0.881	4.664	-29.323	-29.183	-0.001	-0.006	-0.134	0.000
161	A	162	LEU	0	0.024	0.019	2.399	-0.917	-0.166	0.539	-0.245	-1.045	0.000
162	A	163	GLY	0	0.048	0.013	2.769	-1.839	0.710	1.484	-1.614	-2.419	-0.003
163	A	164	ASP	-1	-0.720	-0.828	1.770	-122.965	-120.444	22.962	-10.320	-15.163	-0.099
164	A	165	VAL	0	0.015	0.008	3.306	8.334	8.494	0.094	0.437	-0.692	0.000
165	A	166	ARG	1	0.873	0.926	3.911	52.678	53.162	0.000	-0.028	-0.457	0.000
166	A	167	GLU	-1	-0.864	-0.924	1.773	-81.660	-79.752	11.816	-7.090	-6.634	-0.096
167	A	168	THR	0	0.005	-0.013	5.503	6.470	6.470	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.024	-0.014	8.130	3.441	3.441	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.048	-0.024	8.073	2.868	2.868	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.054	0.021	6.414	3.439	3.439	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.009	-0.012	11.150	2.149	2.149	0.000	0.000	0.000	0.000
172	A	173	PHE	0	-0.006	-0.027	13.236	1.420	1.420	0.000	0.000	0.000	0.000
173	A	174	GLN	0	-0.042	-0.020	12.689	2.032	2.032	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.001	0.013	15.740	1.398	1.398	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.025	-0.012	18.425	0.688	0.688	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.062	-0.020	19.962	0.175	0.175	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.030	-0.004	17.891	0.046	0.046	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.838	-0.909	21.962	-12.878	-12.878	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.041	-0.037	24.188	0.053	0.053	0.000	0.000	0.000	0.000
180	A	181	CYS	0	-0.035	0.003	21.784	0.128	0.128	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.825	0.905	23.600	10.702	10.702	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.813	0.909	15.422	16.628	16.628	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.022	0.001	22.195	0.055	0.055	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.010	0.007	18.045	-0.248	-0.248	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.048	0.012	22.379	0.387	0.387	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.002	-0.001	20.438	-0.433	-0.433	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.013	0.000	23.143	0.470	0.470	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.072	-0.023	24.406	-0.266	-0.266	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.976	0.976	25.740	10.265	10.265	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.010	-0.011	27.502	0.150	0.150	0.000	0.000	0.000	0.000
191	A	192	CYS	0	0.049	0.007	25.739	0.209	0.209	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.093	0.082	28.602	0.168	0.168	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.001	0.018	27.405	-0.558	-0.558	0.000	0.000	0.000	0.000
194	A	195	GLN	0	0.030	0.038	22.927	-0.246	-0.246	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.026	0.032	24.819	-0.426	-0.426	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.006	-0.005	21.810	-0.086	-0.086	0.000	0.000	0.000	0.000
197	A	198	THR	0	0.028	0.006	23.821	0.074	0.074	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.016	0.017	17.369	0.043	0.043	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.853	0.904	21.434	12.742	12.742	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.052	0.045	20.299	-0.496	-0.496	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.051	0.009	13.615	-0.187	-0.187	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.858	-0.915	15.324	-17.486	-17.486	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.032	-0.010	16.411	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.015	0.010	15.859	0.398	0.398	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.022	0.013	9.695	-0.303	-0.303	0.000	0.000	0.000	0.000
206	A	207	TYR	0	0.023	0.011	11.783	1.367	1.367	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.011	0.017	3.250	-1.205	-0.718	0.049	-0.092	-0.445	0.000
208	A	209	GLY	0	-0.028	-0.030	8.473	1.345	1.345	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.068	-0.037	9.453	1.170	1.170	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.067	0.044	8.602	-0.465	-0.465	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.025	0.010	12.615	0.841	0.841	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.001	-0.043	16.344	-0.108	-0.108	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.850	-0.941	18.269	-11.849	-11.849	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.031	-0.023	17.485	0.581	0.581	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.012	-0.003	15.946	0.321	0.321	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.852	0.934	18.556	12.859	12.859	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.927	0.985	22.041	12.438	12.438	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.003	0.005	21.129	0.483	0.483	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.034	-0.005	15.544	-0.206	-0.206	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.011	0.009	16.993	0.535	0.535	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.009	0.004	14.191	-0.958	-0.958	0.000	0.000	0.000	0.000
222	A	223	PRO	0	-0.007	-0.004	14.148	0.809	0.809	0.000	0.000	0.000	0.000
223	A	224	CYS	0	0.019	0.009	17.163	-0.081	-0.081	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.078	0.033	20.326	-0.046	-0.046	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.044	-0.004	21.641	0.080	0.080	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.035	0.028	21.087	0.345	0.345	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.927	0.959	21.512	10.047	10.047	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.030	0.018	16.305	-0.633	-0.633	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.044	-0.013	19.776	0.695	0.695	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.013	-0.019	19.875	-0.354	-0.354	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.913	0.970	16.093	16.046	16.046	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.038	0.026	19.830	-0.290	-0.290	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.015	0.010	20.209	0.120	0.120	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.012	-0.009	22.143	0.424	0.424	0.000	0.000	0.000	0.000
235	A	236	GLN	0	0.020	-0.010	24.623	0.461	0.461	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.016	-0.009	19.949	-0.622	-0.622	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.816	-0.870	23.971	-10.310	-10.310	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.034	0.000	20.596	-0.207	-0.207	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.054	0.045	21.759	0.188	0.188	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.008	0.012	15.994	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.037	0.004	16.868	0.076	0.076	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.010	0.021	8.163	0.254	0.254	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.052	0.029	12.068	0.221	0.221	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.017	-0.013	6.608	0.211	0.211	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.020	0.007	6.600	2.316	2.316	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.001	0.007	2.716	-4.870	-2.862	0.434	-0.658	-1.784	0.006
247	A	248	PRO	0	-0.008	0.003	2.822	-1.554	1.415	3.697	-1.195	-5.471	0.014
248	A	249	ALA	0	0.004	0.016	5.411	1.260	1.260	0.000	0.000	0.000	0.000
249	A	250	GLN	0	-0.023	-0.016	8.298	0.019	0.019	0.000	0.000	0.000	0.000
250	A	251	TYR	0	0.003	0.001	11.638	0.631	0.631	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.854	-0.919	13.672	-13.317	-13.317	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.041	0.005	12.990	-0.181	-0.181	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.829	0.892	16.987	13.042	13.042	0.000	0.000	0.000	0.000
254	A	255	HIS	0	0.020	-0.005	20.756	-0.231	-0.231	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.015	0.012	22.458	0.327	0.327	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.101	-0.062	20.436	0.002	0.002	0.000	0.000	0.000	0.000
257	A	258	PHE	0	-0.040	-0.018	15.489	-0.376	-0.376	0.000	0.000	0.000	0.000
258	A	259	THR	0	0.009	0.024	17.456	0.655	0.655	0.000	0.000	0.000	0.000
259	A	260	CYS	0	-0.004	0.008	13.583	0.556	0.556	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.008	0.001	11.365	-0.245	-0.245	0.000	0.000	0.000	0.000
261	A	262	SER	0	0.005	-0.004	6.606	1.896	1.896	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.814	-0.888	7.693	-22.913	-22.913	0.000	0.000	0.000	0.000
263	A	264	TYR	0	-0.031	-0.039	2.508	-14.414	-8.631	3.613	-2.284	-7.111	-0.031
264	A	265	THR	0	0.012	0.006	5.505	2.685	2.685	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.017	0.013	5.446	-1.359	-1.359	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.019	-0.026	2.336	-2.303	-1.500	0.882	-0.631	-1.055	-0.002
267	A	268	TYR	0	0.034	0.015	2.752	-21.836	-11.058	10.554	-4.063	-17.270	0.002
268	A	269	GLN	0	0.019	0.019	2.564	-15.953	-13.170	1.519	-0.740	-3.563	-0.026
269	A	270	CYS	0	-0.007	-0.013	4.626	0.793	1.111	-0.001	-0.017	-0.300	0.000
270	A	271	GLY	0	0.032	0.017	5.545	0.275	0.275	0.000	0.000	0.000	0.000
271	A	272	HIS	0	-0.064	-0.050	6.252	-0.911	-0.911	0.000	0.000	0.000	0.000
272	A	273	TYR	0	-0.004	-0.026	2.724	-8.784	-6.755	1.419	-0.857	-2.592	-0.011
273	A	274	LYS	1	0.850	0.926	7.096	22.763	22.763	0.000	0.000	0.000	0.000
274	A	275	HIS	0	0.035	0.013	9.524	-0.351	-0.351	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.007	0.007	12.084	1.527	1.527	0.000	0.000	0.000	0.000
276	A	277	THR	0	-0.001	-0.022	14.533	-0.141	-0.141	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.048	0.033	17.554	0.586	0.586	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.874	0.949	20.676	13.381	13.381	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.735	-0.847	23.958	-11.151	-11.151	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.027	-0.018	24.083	0.388	0.388	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.034	0.004	18.745	-0.312	-0.312	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.035	-0.059	19.574	0.426	0.426	0.000	0.000	0.000	0.000
283	A	284	CYS	0	-0.028	0.000	14.035	-0.950	-0.950	0.000	0.000	0.000	0.000
284	A	285	ILE	0	-0.006	-0.016	15.269	0.977	0.977	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.785	-0.873	13.566	-21.636	-21.636	0.000	0.000	0.000	0.000
286	A	287	GLY	0	0.069	0.033	14.383	0.738	0.738	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.018	-0.015	15.880	0.503	0.503	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.044	-0.004	17.630	0.906	0.906	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.003	0.008	18.198	-0.734	-0.734	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.011	-0.002	18.565	0.464	0.464	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.887	0.947	20.139	10.534	10.534	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.024	-0.020	20.373	0.200	0.200	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.046	0.019	22.850	-0.112	-0.112	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.827	-0.902	21.574	-12.384	-12.384	0.000	0.000	0.000	0.000
295	A	296	TYR	0	-0.016	-0.035	11.928	-0.192	-0.192	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.899	0.930	15.737	14.753	14.753	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.038	0.027	12.576	0.387	0.387	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.031	-0.006	7.209	0.444	0.444	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.025	0.023	7.654	-2.022	-2.022	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.029	-0.019	3.175	-3.915	-3.270	0.050	-0.096	-0.599	0.000
301	A	302	ASP	-1	-0.682	-0.809	5.885	-41.754	-41.754	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.004	0.008	8.225	0.960	0.960	0.000	0.000	0.000	0.000
303	A	304	PHE	0	0.010	-0.002	10.178	-0.139	-0.139	0.000	0.000	0.000	0.000
304	A	305	TYR	0	0.017	-0.029	14.506	1.084	1.084	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.842	0.931	18.107	12.259	12.259	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.768	-0.826	21.395	-12.412	-12.412	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.041	-0.041	23.378	0.064	0.064	0.000	0.000	0.000	0.000
308	A	309	SER	0	-0.023	-0.033	26.573	0.033	0.033	0.000	0.000	0.000	0.000
309	A	310	TYR	0	-0.008	-0.012	24.809	0.219	0.219	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.011	-0.015	27.054	-0.123	-0.123	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.009	0.001	26.807	0.254	0.254	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.056	-0.046	28.506	0.221	0.221	0.000	0.000	0.000	0.000
313	A	314	ILE	0	-0.018	-0.011	26.745	0.309	0.309	0.000	0.000	0.000	0.000
314	A	315	LYS	0	-0.001	0.019	30.834	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	604	HOH	0	-0.035	-0.029	28.343	-0.036	-0.036	0.000	0.000	0.000	0.000
316	A	607	HOH	0	-0.021	-0.025	29.044	0.104	0.104	0.000	0.000	0.000	0.000
317	A	608	HOH	0	-0.015	-0.026	23.079	-0.038	-0.038	0.000	0.000	0.000	0.000
318	A	610	HOH	0	0.027	0.007	13.909	0.370	0.370	0.000	0.000	0.000	0.000
319	A	611	HOH	0	-0.032	-0.039	24.360	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	612	HOH	0	-0.014	-0.009	29.081	-0.134	-0.134	0.000	0.000	0.000	0.000
321	A	613	HOH	0	-0.041	-0.025	24.075	0.138	0.138	0.000	0.000	0.000	0.000
322	A	615	HOH	0	-0.002	-0.013	24.147	0.193	0.193	0.000	0.000	0.000	0.000
323	A	617	HOH	0	-0.020	-0.013	24.860	0.153	0.153	0.000	0.000	0.000	0.000
324	A	619	HOH	0	-0.034	-0.028	21.333	-0.100	-0.100	0.000	0.000	0.000	0.000
325	A	625	HOH	0	-0.038	-0.032	29.581	0.021	0.021	0.000	0.000	0.000	0.000
326	A	626	HOH	0	-0.039	-0.028	19.879	0.088	0.088	0.000	0.000	0.000	0.000
327	A	631	HOH	0	-0.007	-0.013	7.182	0.185	0.185	0.000	0.000	0.000	0.000
328	A	633	HOH	0	0.023	0.017	29.882	0.095	0.095	0.000	0.000	0.000	0.000
329	A	634	HOH	0	-0.008	-0.003	20.438	0.057	0.057	0.000	0.000	0.000	0.000
330	A	637	HOH	0	-0.039	-0.036	3.409	-3.681	-3.372	0.013	-0.123	-0.198	-0.001
331	A	641	HOH	0	-0.029	-0.022	14.645	0.300	0.300	0.000	0.000	0.000	0.000
332	A	642	HOH	0	-0.001	-0.001	23.791	-0.030	-0.030	0.000	0.000	0.000	0.000
333	A	643	HOH	0	-0.009	-0.018	3.900	-4.013	-3.839	0.002	-0.050	-0.125	0.000
334	A	645	HOH	0	-0.037	-0.029	13.299	-0.389	-0.389	0.000	0.000	0.000	0.000
335	A	648	HOH	0	0.004	-0.010	20.844	0.030	0.030	0.000	0.000	0.000	0.000
336	A	651	HOH	0	0.023	-0.001	29.251	-0.150	-0.150	0.000	0.000	0.000	0.000
337	A	653	HOH	0	0.000	-0.033	14.273	0.489	0.489	0.000	0.000	0.000	0.000
338	A	657	HOH	0	-0.031	-0.025	22.040	-0.081	-0.081	0.000	0.000	0.000	0.000
339	A	658	HOH	0	-0.039	-0.038	22.329	-0.154	-0.154	0.000	0.000	0.000	0.000
340	A	659	HOH	0	-0.012	-0.008	36.144	-0.100	-0.100	0.000	0.000	0.000	0.000
341	A	663	HOH	0	0.002	-0.007	9.835	0.715	0.715	0.000	0.000	0.000	0.000
342	A	665	HOH	0	-0.009	-0.007	27.251	-0.141	-0.141	0.000	0.000	0.000	0.000
343	A	669	HOH	0	0.025	0.024	12.466	-0.079	-0.079	0.000	0.000	0.000	0.000
344	A	670	HOH	0	-0.053	-0.047	31.963	0.141	0.141	0.000	0.000	0.000	0.000
345	A	672	HOH	0	0.003	-0.005	19.187	-0.135	-0.135	0.000	0.000	0.000	0.000
346	A	675	HOH	0	-0.041	-0.046	20.319	0.247	0.247	0.000	0.000	0.000	0.000
347	A	676	HOH	0	-0.015	-0.033	31.990	-0.099	-0.099	0.000	0.000	0.000	0.000
348	A	678	HOH	0	-0.007	-0.006	29.085	-0.078	-0.078	0.000	0.000	0.000	0.000
349	A	679	HOH	0	0.000	-0.012	22.256	0.013	0.013	0.000	0.000	0.000	0.000
350	A	682	HOH	0	0.016	-0.007	9.166	0.085	0.085	0.000	0.000	0.000	0.000
351	A	683	HOH	0	-0.009	-0.021	31.953	-0.086	-0.086	0.000	0.000	0.000	0.000
352	A	685	HOH	0	-0.010	-0.004	26.344	-0.050	-0.050	0.000	0.000	0.000	0.000
353	A	686	HOH	0	-0.055	-0.044	32.383	0.052	0.052	0.000	0.000	0.000	0.000
354	A	687	HOH	0	-0.014	-0.028	9.432	0.762	0.762	0.000	0.000	0.000	0.000
355	A	688	HOH	0	-0.046	-0.039	28.107	0.132	0.132	0.000	0.000	0.000	0.000
356	A	692	HOH	0	-0.006	-0.015	28.313	0.061	0.061	0.000	0.000	0.000	0.000
357	A	695	HOH	0	-0.031	-0.025	21.700	-0.218	-0.218	0.000	0.000	0.000	0.000
358	A	697	HOH	0	0.008	0.005	27.882	0.065	0.065	0.000	0.000	0.000	0.000
359	A	705	HOH	0	-0.035	-0.031	2.339	1.701	3.792	1.007	-1.439	-1.659	-0.011
360	A	706	HOH	0	-0.006	-0.005	23.619	-0.019	-0.019	0.000	0.000	0.000	0.000
361	A	709	HOH	0	-0.015	-0.012	25.153	-0.024	-0.024	0.000	0.000	0.000	0.000
362	A	711	HOH	0	0.029	0.017	15.367	0.183	0.183	0.000	0.000	0.000	0.000
363	A	712	HOH	0	-0.016	-0.016	18.193	0.407	0.407	0.000	0.000	0.000	0.000
364	A	720	HOH	0	0.038	0.021	24.567	-0.151	-0.151	0.000	0.000	0.000	0.000
365	A	725	HOH	0	0.029	0.007	20.197	-0.081	-0.081	0.000	0.000	0.000	0.000
366	A	728	HOH	0	-0.004	-0.015	8.674	-1.421	-1.421	0.000	0.000	0.000	0.000
367	A	730	HOH	0	0.008	-0.004	11.322	0.024	0.024	0.000	0.000	0.000	0.000
368	A	733	HOH	0	-0.003	-0.012	26.062	-0.114	-0.114	0.000	0.000	0.000	0.000
369	A	740	HOH	0	0.035	0.026	10.845	-0.356	-0.356	0.000	0.000	0.000	0.000
370	A	745	HOH	0	-0.023	-0.030	20.101	0.124	0.124	0.000	0.000	0.000	0.000
371	A	747	HOH	0	0.030	0.020	18.185	0.000	0.000	0.000	0.000	0.000	0.000
372	A	748	HOH	0	0.045	0.024	23.851	-0.184	-0.184	0.000	0.000	0.000	0.000
373	A	751	HOH	0	0.001	-0.012	29.420	-0.042	-0.042	0.000	0.000	0.000	0.000
374	A	755	HOH	0	-0.017	-0.020	25.075	0.006	0.006	0.000	0.000	0.000	0.000
375	A	759	HOH	0	0.001	-0.013	29.860	-0.105	-0.105	0.000	0.000	0.000	0.000
376	A	760	HOH	0	0.008	0.006	10.687	-0.930	-0.930	0.000	0.000	0.000	0.000
377	A	764	HOH	0	-0.013	-0.009	29.108	-0.117	-0.117	0.000	0.000	0.000	0.000
378	A	766	HOH	0	-0.044	-0.035	26.254	-0.110	-0.110	0.000	0.000	0.000	0.000
379	A	768	HOH	0	0.033	0.025	32.635	-0.050	-0.050	0.000	0.000	0.000	0.000
380	A	770	HOH	0	-0.002	-0.001	32.033	0.025	0.025	0.000	0.000	0.000	0.000
381	A	783	HOH	0	0.044	0.030	9.298	0.596	0.596	0.000	0.000	0.000	0.000
382	A	784	HOH	0	-0.043	-0.028	30.080	0.076	0.076	0.000	0.000	0.000	0.000

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