FMO DATABASE

FMODB ID: 4NZ2N

Calculation Name: 7D47-A-Xray89

Preferred Name:

Target Type:

Ligand Name: calcium ion

ligand 3-letter code: CA

PDB ID: 7D47

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-16

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	407
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4981523.685924
FMO2-HF: Nuclear repulsion	4847706.016788
FMO2-HF: Total energy	-133817.669136
FMO2-MP2: Total energy	-134198.142126

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG )

Summations of interaction energy for fragment #1(A:3:ARG )

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.
-19.233	-17.238	9.417	-4.178	-7.234	-0.016

Interaction energy analysis for fragmet #1(A:3:ARG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.957 / q_NPA : 0.961

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].
3	A	5	ILE	0	0.008	0.023	3.817	0.195	2.259	-0.026	-0.955	-1.084	0.001
4	A	6	LYS	1	0.949	0.967	6.298	21.920	21.920	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.016	0.006	9.847	0.664	0.664	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.027	0.005	12.389	0.246	0.246	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.011	0.005	15.717	-0.144	-0.144	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.035	0.009	18.148	0.641	0.641	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.040	0.013	21.888	-0.323	-0.323	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.711	-0.839	24.982	-10.970	-10.970	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.111	-0.049	23.619	-0.174	-0.174	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.020	0.002	25.185	0.118	0.118	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.038	-0.030	25.320	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.035	-0.019	20.045	-0.546	-0.546	0.000	0.000	0.000	0.000
15	A	17	HIS	1	0.802	0.888	19.198	13.656	13.656	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.007	0.007	15.304	-0.466	-0.466	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.012	-0.002	12.758	-0.552	-0.552	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.030	-0.024	7.468	-0.777	-0.777	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.002	0.004	7.102	0.855	0.855	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.776	-0.850	4.083	-68.751	-68.325	0.000	-0.128	-0.297	-0.001
21	A	23	MET	0	-0.018	-0.014	2.177	2.645	2.295	5.939	-1.851	-3.738	-0.013
22	A	24	SER	0	-0.198	-0.119	1.867	-0.842	-1.304	3.494	-1.134	-1.898	-0.003
23	A	25	MET	0	0.020	0.023	3.847	5.016	5.333	0.010	-0.110	-0.217	0.000
24	A	26	THR	0	-0.012	-0.035	7.545	-0.145	-0.145	0.000	0.000	0.000	0.000
25	A	27	TYR	0	0.019	-0.034	10.553	-0.642	-0.642	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.014	-0.004	12.882	0.923	0.923	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.071	-0.017	10.207	-1.171	-1.171	0.000	0.000	0.000	0.000
28	A	30	GLN	0	-0.006	-0.010	7.905	0.362	0.362	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.008	-0.007	12.897	0.629	0.629	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.037	0.039	15.845	1.286	1.286	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.023	-0.028	17.747	-0.785	-0.785	0.000	0.000	0.000	0.000
32	A	34	THR	0	0.016	0.018	15.345	0.042	0.042	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.033	-0.046	18.432	0.137	0.137	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.012	0.012	15.548	-0.159	-0.159	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.795	-0.894	19.150	-11.966	-11.966	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.088	0.041	22.665	0.341	0.341	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.045	-0.009	20.373	0.098	0.098	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.756	-0.863	20.100	-16.034	-16.034	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.023	-0.026	15.042	-0.178	-0.178	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.054	0.025	15.083	-1.510	-1.510	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.835	0.911	15.040	14.789	14.789	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.040	-0.015	12.182	-0.724	-0.724	0.000	0.000	0.000	0.000
43	A	45	LYS	1	1.016	1.035	5.750	37.852	37.852	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.028	0.023	6.332	1.534	1.534	0.000	0.000	0.000	0.000
45	A	47	HIS	0	-0.082	-0.047	6.930	-1.239	-1.239	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.103	0.028	5.597	-1.943	-1.943	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.025	-0.008	7.886	0.834	0.834	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.004	0.009	9.815	0.388	0.388	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.811	-0.901	8.083	-26.818	-26.818	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.001	0.001	10.471	1.393	1.393	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.872	0.949	13.308	17.568	17.568	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.029	0.006	14.883	-0.989	-0.989	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.059	-0.034	13.054	0.172	0.172	0.000	0.000	0.000	0.000
54	A	56	TYR	0	0.022	0.002	17.805	0.238	0.238	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.024	0.008	18.040	-0.741	-0.741	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.001	0.004	20.948	0.734	0.734	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.011	-0.017	22.837	-0.466	-0.466	0.000	0.000	0.000	0.000
58	A	60	ASN	0	0.014	0.024	19.015	0.790	0.790	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.809	-0.865	22.061	-12.745	-12.745	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.800	-0.918	24.458	-9.957	-9.957	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.015	-0.024	24.610	0.258	0.258	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.001	-0.002	21.178	0.206	0.206	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.815	0.881	25.864	11.352	11.352	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.051	-0.015	29.068	0.327	0.327	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.775	-0.883	25.666	-11.946	-11.946	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.032	-0.020	28.437	0.191	0.191	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.021	-0.007	30.246	0.287	0.287	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.898	-0.942	33.267	-8.867	-8.867	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.018	-0.033	30.525	0.157	0.157	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.048	-0.047	27.882	0.207	0.207	0.000	0.000	0.000	0.000
71	A	73	HIS	0	-0.063	-0.018	34.505	0.426	0.426	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.012	-0.005	34.332	0.259	0.259	0.000	0.000	0.000	0.000
73	A	75	THR	0	0.027	0.008	34.780	-0.187	-0.187	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.814	-0.855	33.556	-9.687	-9.687	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.046	0.015	29.528	-0.193	-0.193	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.073	-0.055	29.172	-0.396	-0.396	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.024	0.010	30.474	-0.177	-0.177	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.043	0.021	26.057	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.058	0.039	26.232	-0.216	-0.216	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.808	0.900	27.217	9.145	9.145	0.000	0.000	0.000	0.000
81	A	83	TYR	0	0.076	0.049	28.290	0.191	0.191	0.000	0.000	0.000	0.000
82	A	84	MET	0	-0.042	0.003	24.282	-0.210	-0.210	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.052	-0.037	26.923	-0.174	-0.174	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.034	0.011	28.311	0.096	0.096	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.014	0.010	25.995	0.112	0.112	0.000	0.000	0.000	0.000
86	A	88	ASN	0	-0.072	-0.044	25.459	-0.086	-0.086	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.020	0.005	27.360	-0.080	-0.080	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.052	0.020	30.877	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.812	0.887	23.173	12.796	12.796	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.808	0.892	27.077	11.091	11.091	0.000	0.000	0.000	0.000
91	A	93	TRP	0	-0.075	-0.035	31.388	0.248	0.248	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.900	0.947	33.988	8.666	8.666	0.000	0.000	0.000	0.000
93	A	95	TYR	0	0.045	0.008	34.174	0.228	0.228	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.030	0.012	38.926	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	97	GLN	0	0.052	0.009	41.173	0.215	0.215	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.034	-0.005	44.259	0.102	0.102	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.011	-0.028	47.602	0.033	0.033	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.002	0.014	47.951	0.075	0.075	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.037	0.008	46.312	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	102	THR	0	0.010	0.006	39.786	0.018	0.018	0.000	0.000	0.000	0.000
101	A	103	SER	0	0.013	0.002	43.020	0.050	0.050	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.013	-0.025	38.676	-0.234	-0.234	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.836	0.925	39.847	7.847	7.847	0.000	0.000	0.000	0.000
104	A	106	TRP	0	-0.016	0.004	40.543	-0.251	-0.251	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.005	0.003	37.901	-0.059	-0.059	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.811	-0.875	36.008	-8.786	-8.786	0.000	0.000	0.000	0.000
107	A	109	ASN	0	0.007	0.023	39.232	0.092	0.092	0.000	0.000	0.000	0.000
108	A	110	ASN	0	0.104	0.061	38.898	0.269	0.269	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.020	0.022	41.955	0.103	0.103	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.051	-0.035	40.906	0.140	0.140	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.023	0.011	39.057	0.037	0.037	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.008	-0.002	43.110	0.008	0.008	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.011	0.000	44.249	0.126	0.126	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.016	0.012	44.726	0.114	0.114	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.031	0.006	40.554	0.053	0.053	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.005	0.002	44.134	0.053	0.053	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.011	0.006	47.078	0.164	0.164	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.017	0.010	43.581	0.081	0.081	0.000	0.000	0.000	0.000
119	A	121	GLN	0	-0.064	-0.004	44.372	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.043	-0.010	47.201	0.199	0.199	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.023	0.024	49.810	0.171	0.171	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.950	-0.947	49.816	-5.984	-5.984	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.017	0.004	45.427	0.053	0.053	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.878	0.942	43.495	7.022	7.022	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.014	0.000	41.289	0.058	0.058	0.000	0.000	0.000	0.000
126	A	128	ASN	0	0.056	0.024	42.382	0.029	0.029	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.047	0.034	37.459	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	130	PRO	0	0.024	0.017	34.922	0.047	0.047	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.018	0.028	33.048	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.016	-0.011	34.325	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	133	GLN	0	0.012	0.019	37.494	0.232	0.232	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.808	-0.877	33.824	-8.793	-8.793	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.015	-0.012	33.911	0.026	0.026	0.000	0.000	0.000	0.000
134	A	136	TYR	0	-0.065	-0.049	35.480	0.102	0.102	0.000	0.000	0.000	0.000
135	A	137	TYR	0	0.008	-0.011	38.171	0.185	0.185	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.849	0.900	30.209	9.721	9.721	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.006	-0.001	36.729	0.027	0.027	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.829	0.926	38.533	6.933	6.933	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.019	0.004	37.904	0.159	0.159	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.007	0.003	38.725	0.009	0.009	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.822	-0.854	31.508	-9.641	-9.641	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.056	0.035	35.048	-0.054	-0.054	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.009	0.026	31.491	0.037	0.037	0.000	0.000	0.000	0.000
144	A	146	ASN	0	0.027	0.020	28.109	0.047	0.047	0.000	0.000	0.000	0.000
145	A	147	PHE	0	0.040	0.025	32.145	0.047	0.047	0.000	0.000	0.000	0.000
146	A	148	CYS	0	-0.024	-0.018	35.717	0.169	0.169	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.019	-0.002	31.562	0.058	0.058	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.009	0.002	32.109	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.011	0.013	34.774	0.132	0.132	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.025	-0.001	35.375	0.112	0.112	0.000	0.000	0.000	0.000
151	A	153	ALA	0	-0.009	0.004	33.347	0.046	0.046	0.000	0.000	0.000	0.000
152	A	154	TYR	0	-0.025	-0.050	35.350	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	155	CYS	0	-0.066	-0.022	38.373	0.248	0.248	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.070	-0.032	37.641	-0.095	-0.095	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.852	0.953	38.551	7.446	7.446	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.042	-0.026	34.883	-0.317	-0.317	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.012	0.001	33.055	0.246	0.246	0.000	0.000	0.000	0.000
158	A	160	GLY	0	-0.020	-0.004	36.102	-0.082	-0.082	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.860	-0.905	38.808	-7.644	-7.644	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.025	0.023	40.970	0.020	0.020	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.029	0.013	44.180	-0.087	-0.087	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.757	-0.830	45.594	-6.122	-6.122	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.001	0.012	47.568	-0.128	-0.128	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.866	0.922	48.798	5.895	5.895	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.852	-0.927	46.049	-6.931	-6.931	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.001	-0.030	43.380	-0.164	-0.164	0.000	0.000	0.000	0.000
167	A	169	MET	0	-0.049	-0.022	45.446	-0.127	-0.127	0.000	0.000	0.000	0.000
168	A	170	SER	0	-0.018	0.009	47.716	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	171	TYR	0	0.043	0.016	43.230	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.007	-0.009	41.089	-0.075	-0.075	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.010	-0.023	44.431	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	GLN	0	-0.031	-0.009	45.190	0.180	0.180	0.000	0.000	0.000	0.000
173	A	175	HIS	0	0.010	0.013	40.250	-0.056	-0.056	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.015	0.002	43.635	-0.108	-0.108	0.000	0.000	0.000	0.000
175	A	177	ASN	0	-0.060	-0.020	46.061	0.163	0.163	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.079	0.017	48.496	0.109	0.109	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.917	-0.964	51.651	-6.021	-6.021	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.005	-0.011	53.560	0.126	0.126	0.000	0.000	0.000	0.000
179	A	181	CYS	0	-0.063	-0.005	54.563	0.101	0.101	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.955	0.969	57.168	5.024	5.024	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.860	0.938	59.394	5.382	5.382	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.012	-0.008	62.678	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.019	-0.007	63.787	0.021	0.021	0.000	0.000	0.000	0.000
184	A	186	ASN	0	0.089	0.034	67.907	-0.040	-0.040	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.027	-0.026	69.320	0.006	0.006	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.005	0.010	72.101	0.040	0.040	0.000	0.000	0.000	0.000
187	A	189	CYM	-1	-0.696	-0.715	75.483	-4.216	-4.216	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.936	0.952	77.296	3.930	3.930	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.042	-0.048	79.986	0.039	0.039	0.000	0.000	0.000	0.000
190	A	192	CYS	0	-0.029	-0.083	76.136	0.016	0.016	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.033	0.027	77.748	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.004	-0.016	75.238	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	195	GLN	0	0.008	0.020	69.497	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.002	0.003	69.303	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.049	-0.019	63.774	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	198	THR	0	-0.012	-0.012	63.484	0.029	0.029	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.008	0.004	59.289	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.966	0.982	53.316	5.970	5.970	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.010	0.013	53.728	-0.071	-0.071	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.037	0.024	49.589	0.086	0.086	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.823	-0.917	52.877	-5.790	-5.790	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.062	-0.020	56.148	0.117	0.117	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.035	0.016	53.357	0.101	0.101	0.000	0.000	0.000	0.000
204	A	206	MET	0	-0.026	0.006	51.830	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	207	TYR	0	-0.001	0.001	56.615	0.104	0.104	0.000	0.000	0.000	0.000
206	A	208	MET	0	0.006	0.018	57.798	-0.058	-0.058	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.013	-0.010	59.791	0.057	0.057	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.023	-0.016	63.031	0.068	0.068	0.000	0.000	0.000	0.000
209	A	211	LEU	0	0.056	0.044	60.070	-0.056	-0.056	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.008	0.014	62.957	-0.029	-0.029	0.000	0.000	0.000	0.000
211	A	213	TYR	0	0.008	-0.044	63.484	0.022	0.022	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.819	-0.903	65.440	-4.432	-4.432	0.000	0.000	0.000	0.000
213	A	215	GLN	0	0.002	0.000	68.988	0.075	0.075	0.000	0.000	0.000	0.000
214	A	216	PHE	0	-0.015	-0.011	63.556	0.036	0.036	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.801	0.914	65.855	4.843	4.843	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.791	0.896	69.990	4.439	4.439	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.019	0.003	72.040	0.047	0.047	0.000	0.000	0.000	0.000
218	A	220	VAL	0	-0.078	-0.044	68.113	0.013	0.013	0.000	0.000	0.000	0.000
219	A	221	GLN	0	0.019	0.008	71.638	0.002	0.002	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.021	-0.010	67.106	-0.070	-0.070	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.008	0.000	69.977	0.057	0.057	0.000	0.000	0.000	0.000
222	A	224	CYS	0	-0.005	-0.024	71.028	-0.078	-0.078	0.000	0.000	0.000	0.000
223	A	225	THR	0	0.028	0.003	69.651	0.009	0.009	0.000	0.000	0.000	0.000
224	A	226	CYS	0	-0.025	-0.003	72.205	0.026	0.026	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.051	0.031	75.712	0.037	0.037	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.735	0.859	76.941	4.152	4.152	0.000	0.000	0.000	0.000
227	A	229	GLN	0	0.015	0.002	73.979	-0.105	-0.105	0.000	0.000	0.000	0.000
228	A	230	ALA	0	0.006	0.000	73.346	0.057	0.057	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.001	-0.002	73.566	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.911	0.970	65.063	4.893	4.893	0.000	0.000	0.000	0.000
231	A	233	TYR	0	0.090	0.051	70.020	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.033	0.000	64.704	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.019	-0.023	68.208	0.069	0.069	0.000	0.000	0.000	0.000
234	A	236	GLN	0	0.008	-0.010	66.471	0.097	0.097	0.000	0.000	0.000	0.000
235	A	237	GLN	0	-0.017	-0.012	59.847	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.825	-0.852	61.305	-4.949	-4.949	0.000	0.000	0.000	0.000
237	A	239	SER	0	0.025	-0.011	56.939	-0.058	-0.058	0.000	0.000	0.000	0.000
238	A	240	PRO	0	0.084	0.064	53.755	0.076	0.076	0.000	0.000	0.000	0.000
239	A	241	PHE	0	-0.002	0.005	51.435	0.040	0.040	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.028	-0.003	56.856	0.010	0.010	0.000	0.000	0.000	0.000
241	A	243	MET	0	-0.026	0.005	51.707	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	244	MET	0	-0.082	-0.032	56.541	0.059	0.059	0.000	0.000	0.000	0.000
243	A	245	SER	0	0.027	-0.012	55.561	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	246	ALA	0	-0.018	-0.007	58.414	0.098	0.098	0.000	0.000	0.000	0.000
245	A	247	PRO	0	0.040	0.029	58.951	-0.103	-0.103	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.035	0.030	56.781	0.092	0.092	0.000	0.000	0.000	0.000
247	A	249	ALA	0	-0.003	0.009	59.665	0.063	0.063	0.000	0.000	0.000	0.000
248	A	250	GLN	0	-0.049	-0.034	62.819	0.005	0.005	0.000	0.000	0.000	0.000
249	A	251	TYR	0	0.008	-0.007	62.873	0.102	0.102	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.947	-0.974	64.252	-4.653	-4.653	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.038	-0.008	59.483	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.999	1.004	63.934	4.624	4.624	0.000	0.000	0.000	0.000
253	A	255	HIS	0	0.012	-0.009	62.290	0.024	0.024	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.014	0.012	63.098	0.084	0.084	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.121	-0.073	64.267	0.034	0.034	0.000	0.000	0.000	0.000
256	A	258	PHE	0	-0.051	-0.021	58.174	0.005	0.005	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.028	0.002	54.865	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	260	CYS	0	-0.022	-0.010	53.474	-0.049	-0.049	0.000	0.000	0.000	0.000
259	A	261	ALA	0	-0.009	0.002	55.307	0.057	0.057	0.000	0.000	0.000	0.000
260	A	262	SER	0	-0.002	-0.008	52.740	-0.120	-0.120	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.734	-0.816	54.207	-5.502	-5.502	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.001	-0.011	50.769	-0.182	-0.182	0.000	0.000	0.000	0.000
263	A	265	THR	0	-0.001	-0.008	54.592	0.125	0.125	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.046	0.029	54.479	-0.115	-0.115	0.000	0.000	0.000	0.000
265	A	267	ASN	0	0.050	0.019	55.346	0.050	0.050	0.000	0.000	0.000	0.000
266	A	268	TYR	0	0.040	0.035	53.845	-0.067	-0.067	0.000	0.000	0.000	0.000
267	A	269	GLN	0	0.075	0.046	48.606	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	270	CYS	0	-0.051	-0.027	49.422	-0.107	-0.107	0.000	0.000	0.000	0.000
269	A	271	GLY	0	-0.012	0.015	51.061	0.124	0.124	0.000	0.000	0.000	0.000
270	A	272	HIS	0	-0.033	-0.020	47.731	-0.234	-0.234	0.000	0.000	0.000	0.000
271	A	273	TYR	0	0.065	0.029	48.796	0.122	0.122	0.000	0.000	0.000	0.000
272	A	274	LYS	1	0.791	0.921	50.093	5.758	5.758	0.000	0.000	0.000	0.000
273	A	275	HIS	0	0.057	0.024	50.248	0.070	0.070	0.000	0.000	0.000	0.000
274	A	276	ILE	0	0.014	0.016	52.304	0.027	0.027	0.000	0.000	0.000	0.000
275	A	277	THR	0	-0.026	-0.041	53.148	0.029	0.029	0.000	0.000	0.000	0.000
276	A	278	SER	0	0.006	-0.004	55.748	0.096	0.096	0.000	0.000	0.000	0.000
277	A	279	LYS	1	0.842	0.924	52.112	5.909	5.909	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.731	-0.822	58.654	-5.312	-5.312	0.000	0.000	0.000	0.000
279	A	281	THR	0	-0.013	-0.007	60.265	0.138	0.138	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.040	-0.005	59.744	-0.092	-0.092	0.000	0.000	0.000	0.000
281	A	283	TYR	0	-0.045	-0.055	54.729	-0.037	-0.037	0.000	0.000	0.000	0.000
282	A	284	CYS	0	-0.005	-0.005	54.941	-0.071	-0.071	0.000	0.000	0.000	0.000
283	A	285	ILE	0	0.017	0.005	48.325	-0.023	-0.023	0.000	0.000	0.000	0.000
284	A	286	ASP	-1	-0.737	-0.816	49.735	-6.365	-6.365	0.000	0.000	0.000	0.000
285	A	287	GLY	0	0.045	0.046	45.482	-0.044	-0.044	0.000	0.000	0.000	0.000
286	A	288	ALA	0	-0.039	-0.017	43.740	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.047	-0.012	45.741	0.064	0.064	0.000	0.000	0.000	0.000
288	A	290	LEU	0	-0.004	0.005	49.470	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	291	THR	0	-0.039	-0.011	52.250	0.079	0.079	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.920	0.964	56.025	5.489	5.489	0.000	0.000	0.000	0.000
291	A	293	SER	0	-0.036	-0.022	58.824	0.016	0.016	0.000	0.000	0.000	0.000
292	A	294	SER	0	0.033	0.007	62.423	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.948	-0.952	65.314	-4.620	-4.620	0.000	0.000	0.000	0.000
294	A	296	TYR	0	-0.036	-0.050	58.298	-0.078	-0.078	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.963	0.983	63.827	4.748	4.748	0.000	0.000	0.000	0.000
296	A	298	GLY	0	0.018	0.014	61.125	-0.023	-0.023	0.000	0.000	0.000	0.000
297	A	299	PRO	0	-0.025	-0.003	58.579	0.060	0.060	0.000	0.000	0.000	0.000
298	A	300	ILE	0	0.009	0.010	58.296	-0.126	-0.126	0.000	0.000	0.000	0.000
299	A	301	THR	0	-0.008	-0.011	54.741	0.012	0.012	0.000	0.000	0.000	0.000
300	A	302	ASP	-1	-0.698	-0.834	53.290	-6.000	-6.000	0.000	0.000	0.000	0.000
301	A	303	VAL	0	-0.013	0.002	56.547	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	304	PHE	0	0.005	0.002	51.883	0.000	0.000	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.011	-0.028	56.956	0.096	0.096	0.000	0.000	0.000	0.000
304	A	306	LYS	1	0.904	0.938	55.135	5.553	5.553	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.821	-0.885	59.052	-4.895	-4.895	0.000	0.000	0.000	0.000
306	A	308	ASN	0	0.007	-0.001	59.515	-0.127	-0.127	0.000	0.000	0.000	0.000
307	A	309	SER	0	-0.024	-0.038	61.438	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	310	TYR	0	-0.028	-0.006	64.400	0.070	0.070	0.000	0.000	0.000	0.000
309	A	311	THR	0	0.032	0.004	67.045	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	312	THR	0	-0.019	0.015	70.397	0.057	0.057	0.000	0.000	0.000	0.000
311	A	313	THR	0	-0.027	-0.019	72.552	0.032	0.032	0.000	0.000	0.000	0.000
312	A	314	ILE	0	-0.068	-0.030	73.943	0.079	0.079	0.000	0.000	0.000	0.000
313	A	315	LYS	1	0.915	0.954	76.465	3.882	3.882	0.000	0.000	0.000	0.000
314	A	316	PRO	-1	-0.897	-0.932	76.205	-4.066	-4.066	0.000	0.000	0.000	0.000
315	A	601	HOH	0	-0.051	-0.042	54.900	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	603	HOH	0	0.025	0.009	44.893	0.027	0.027	0.000	0.000	0.000	0.000
317	A	608	HOH	0	-0.003	-0.010	39.305	0.008	0.008	0.000	0.000	0.000	0.000
318	A	609	HOH	0	-0.020	-0.032	45.971	-0.033	-0.033	0.000	0.000	0.000	0.000
319	A	611	HOH	0	0.027	0.009	51.870	0.039	0.039	0.000	0.000	0.000	0.000
320	A	612	HOH	0	0.011	0.006	28.310	-0.061	-0.061	0.000	0.000	0.000	0.000
321	A	615	HOH	0	-0.008	0.001	52.655	0.024	0.024	0.000	0.000	0.000	0.000
322	A	616	HOH	0	-0.022	-0.029	57.033	-0.020	-0.020	0.000	0.000	0.000	0.000
323	A	617	HOH	0	-0.020	-0.019	42.299	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	618	HOH	0	-0.027	-0.034	31.127	0.120	0.120	0.000	0.000	0.000	0.000
325	A	619	HOH	0	-0.037	-0.031	53.574	0.058	0.058	0.000	0.000	0.000	0.000
326	A	620	HOH	0	-0.028	-0.028	54.856	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	621	HOH	0	0.017	-0.005	55.734	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	624	HOH	0	0.009	0.003	47.182	-0.063	-0.063	0.000	0.000	0.000	0.000
329	A	626	HOH	0	-0.022	-0.022	45.036	-0.042	-0.042	0.000	0.000	0.000	0.000
330	A	628	HOH	0	0.030	0.021	45.391	-0.037	-0.037	0.000	0.000	0.000	0.000
331	A	631	HOH	0	-0.024	-0.042	48.532	-0.058	-0.058	0.000	0.000	0.000	0.000
332	A	633	HOH	0	-0.002	-0.011	51.595	0.007	0.007	0.000	0.000	0.000	0.000
333	A	634	HOH	0	0.014	0.006	54.277	-0.013	-0.013	0.000	0.000	0.000	0.000
334	A	635	HOH	0	0.009	0.001	47.915	-0.078	-0.078	0.000	0.000	0.000	0.000
335	A	636	HOH	0	0.003	0.002	67.245	0.014	0.014	0.000	0.000	0.000	0.000
336	A	637	HOH	0	-0.031	-0.015	38.648	0.073	0.073	0.000	0.000	0.000	0.000
337	A	639	HOH	0	0.008	0.000	41.995	0.054	0.054	0.000	0.000	0.000	0.000
338	A	640	HOH	0	-0.032	-0.043	44.952	0.018	0.018	0.000	0.000	0.000	0.000
339	A	641	HOH	0	-0.019	-0.033	38.725	-0.098	-0.098	0.000	0.000	0.000	0.000
340	A	642	HOH	0	-0.008	-0.014	49.221	-0.055	-0.055	0.000	0.000	0.000	0.000
341	A	643	HOH	0	-0.027	-0.034	34.598	-0.084	-0.084	0.000	0.000	0.000	0.000
342	A	644	HOH	0	0.011	0.009	63.934	0.011	0.011	0.000	0.000	0.000	0.000
343	A	645	HOH	0	-0.039	-0.022	57.415	0.041	0.041	0.000	0.000	0.000	0.000
344	A	646	HOH	0	-0.025	-0.011	32.131	-0.062	-0.062	0.000	0.000	0.000	0.000
345	A	648	HOH	0	-0.002	-0.015	54.990	-0.032	-0.032	0.000	0.000	0.000	0.000
346	A	649	HOH	0	-0.044	-0.031	40.435	0.001	0.001	0.000	0.000	0.000	0.000
347	A	650	HOH	0	-0.007	-0.001	32.168	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	651	HOH	0	-0.019	-0.020	45.034	0.006	0.006	0.000	0.000	0.000	0.000
349	A	653	HOH	0	0.009	-0.004	47.215	0.068	0.068	0.000	0.000	0.000	0.000
350	A	654	HOH	0	-0.016	-0.019	50.165	-0.047	-0.047	0.000	0.000	0.000	0.000
351	A	655	HOH	0	-0.016	-0.019	37.715	-0.047	-0.047	0.000	0.000	0.000	0.000
352	A	657	HOH	0	-0.057	-0.053	60.947	-0.036	-0.036	0.000	0.000	0.000	0.000
353	A	659	HOH	0	0.030	0.020	65.066	-0.009	-0.009	0.000	0.000	0.000	0.000
354	A	660	HOH	0	-0.023	-0.030	43.218	0.005	0.005	0.000	0.000	0.000	0.000
355	A	661	HOH	0	-0.008	-0.006	54.040	-0.012	-0.012	0.000	0.000	0.000	0.000
356	A	662	HOH	0	-0.015	-0.016	52.962	-0.017	-0.017	0.000	0.000	0.000	0.000
357	A	664	HOH	0	-0.034	-0.033	62.856	0.012	0.012	0.000	0.000	0.000	0.000
358	A	665	HOH	0	0.006	0.010	60.924	0.014	0.014	0.000	0.000	0.000	0.000
359	A	667	HOH	0	-0.025	-0.022	56.036	-0.044	-0.044	0.000	0.000	0.000	0.000
360	A	669	HOH	0	0.000	-0.004	41.129	0.050	0.050	0.000	0.000	0.000	0.000
361	A	670	HOH	0	0.000	-0.012	59.242	-0.034	-0.034	0.000	0.000	0.000	0.000
362	A	671	HOH	0	-0.008	0.007	43.833	0.052	0.052	0.000	0.000	0.000	0.000
363	A	672	HOH	0	-0.040	-0.040	34.169	0.052	0.052	0.000	0.000	0.000	0.000
364	A	673	HOH	0	-0.011	-0.007	25.814	0.137	0.137	0.000	0.000	0.000	0.000
365	A	675	HOH	0	-0.032	-0.043	45.632	-0.062	-0.062	0.000	0.000	0.000	0.000
366	A	677	HOH	0	0.022	0.006	45.198	-0.062	-0.062	0.000	0.000	0.000	0.000
367	A	678	HOH	0	0.030	0.016	40.615	0.006	0.006	0.000	0.000	0.000	0.000
368	A	679	HOH	0	-0.027	-0.031	43.204	-0.070	-0.070	0.000	0.000	0.000	0.000
369	A	680	HOH	0	0.000	0.005	27.204	-0.071	-0.071	0.000	0.000	0.000	0.000
370	A	681	HOH	0	-0.011	-0.012	48.462	0.050	0.050	0.000	0.000	0.000	0.000
371	A	682	HOH	0	-0.027	-0.030	53.111	0.050	0.050	0.000	0.000	0.000	0.000
372	A	683	HOH	0	-0.008	-0.014	48.253	-0.052	-0.052	0.000	0.000	0.000	0.000
373	A	684	HOH	0	-0.012	-0.015	54.813	0.012	0.012	0.000	0.000	0.000	0.000
374	A	685	HOH	0	0.017	0.010	49.421	0.055	0.055	0.000	0.000	0.000	0.000
375	A	686	HOH	0	0.000	-0.013	32.756	0.088	0.088	0.000	0.000	0.000	0.000
376	A	687	HOH	0	0.006	-0.013	47.399	-0.081	-0.081	0.000	0.000	0.000	0.000
377	A	688	HOH	0	-0.008	-0.011	32.356	0.117	0.117	0.000	0.000	0.000	0.000
378	A	689	HOH	0	-0.036	-0.041	38.036	0.109	0.109	0.000	0.000	0.000	0.000
379	A	691	HOH	0	0.009	0.000	66.660	-0.018	-0.018	0.000	0.000	0.000	0.000
380	A	692	HOH	0	0.007	0.005	62.364	0.030	0.030	0.000	0.000	0.000	0.000
381	A	693	HOH	0	0.025	0.017	43.268	0.010	0.010	0.000	0.000	0.000	0.000
382	A	694	HOH	0	-0.006	0.003	55.444	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	695	HOH	0	0.034	0.021	68.918	-0.025	-0.025	0.000	0.000	0.000	0.000
384	A	696	HOH	0	-0.031	-0.029	53.312	0.025	0.025	0.000	0.000	0.000	0.000
385	A	698	HOH	0	0.047	0.022	60.918	-0.035	-0.035	0.000	0.000	0.000	0.000
386	A	699	HOH	0	-0.007	-0.003	22.954	0.170	0.170	0.000	0.000	0.000	0.000
387	A	700	HOH	0	-0.011	-0.012	47.240	-0.014	-0.014	0.000	0.000	0.000	0.000
388	A	701	HOH	0	0.033	0.020	34.872	0.100	0.100	0.000	0.000	0.000	0.000
389	A	704	HOH	0	0.032	0.025	46.618	0.006	0.006	0.000	0.000	0.000	0.000
390	A	706	HOH	0	0.004	-0.001	59.610	0.018	0.018	0.000	0.000	0.000	0.000
391	A	707	HOH	0	-0.011	-0.015	50.326	0.043	0.043	0.000	0.000	0.000	0.000
392	A	708	HOH	0	-0.004	-0.007	55.222	0.052	0.052	0.000	0.000	0.000	0.000
393	A	709	HOH	0	0.001	-0.006	35.635	-0.086	-0.086	0.000	0.000	0.000	0.000
394	A	710	HOH	0	-0.050	-0.038	52.366	0.043	0.043	0.000	0.000	0.000	0.000
395	A	711	HOH	0	-0.041	-0.028	58.020	-0.013	-0.013	0.000	0.000	0.000	0.000
396	A	715	HOH	0	0.004	-0.002	31.701	-0.013	-0.013	0.000	0.000	0.000	0.000
397	A	716	HOH	0	0.001	-0.007	57.563	0.001	0.001	0.000	0.000	0.000	0.000
398	A	717	HOH	0	0.020	0.012	51.210	0.056	0.056	0.000	0.000	0.000	0.000
399	A	718	HOH	0	-0.026	-0.027	46.222	-0.072	-0.072	0.000	0.000	0.000	0.000
400	A	719	HOH	0	-0.041	-0.028	61.370	0.026	0.026	0.000	0.000	0.000	0.000
401	A	720	HOH	0	0.002	-0.010	30.164	0.064	0.064	0.000	0.000	0.000	0.000
402	A	722	HOH	0	0.016	0.009	53.903	0.050	0.050	0.000	0.000	0.000	0.000
403	A	725	HOH	0	0.007	0.000	50.749	0.025	0.025	0.000	0.000	0.000	0.000
404	A	731	HOH	0	0.036	0.022	43.831	-0.075	-0.075	0.000	0.000	0.000	0.000
405	A	734	HOH	0	-0.001	-0.012	41.059	-0.034	-0.034	0.000	0.000	0.000	0.000
406	A	739	HOH	0	-0.004	-0.009	40.819	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	740	HOH	0	0.025	0.021	43.570	-0.067	-0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG )