FMO DATABASE

FMODB ID: 3NYNL

Calculation Name: 7N0R-AC-Xray89

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 7N0R

Chain ID: AC

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-06-07

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	575
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4307433.315493
FMO2-HF: Nuclear repulsion	4187842.442722
FMO2-HF: Total energy	-119590.872771
FMO2-MP2: Total energy	-119933.00397

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:47:ACE )

Summations of interaction energy for fragment #1(A:47:ACE )

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.
0.567	2.039	-0.014	-0.674	-0.783	-0.002

Interaction energy analysis for fragmet #1(A:47:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.009

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	49	THR	0	0.028	0.025	3.650	0.339	1.772	-0.013	-0.672	-0.748	-0.002
4	A	50	ALA	0	-0.063	-0.028	5.174	0.171	0.210	-0.001	-0.002	-0.035	0.000
5	A	51	SER	0	-0.003	-0.003	7.875	0.008	0.008	0.000	0.000	0.000	0.000
6	A	52	TRP	0	0.023	-0.004	11.560	-0.094	-0.094	0.000	0.000	0.000	0.000
7	A	53	PHE	0	0.015	0.025	14.105	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	54	THR	0	-0.026	0.002	14.433	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	55	ALA	0	0.013	0.017	14.841	0.013	0.013	0.000	0.000	0.000	0.000
10	A	56	LEU	0	0.031	0.049	16.726	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	57	THR	0	-0.034	-0.020	19.603	0.018	0.018	0.000	0.000	0.000	0.000
12	A	58	GLN	0	0.075	0.092	20.829	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	59	HIS	0	0.038	0.028	23.141	0.014	0.014	0.000	0.000	0.000	0.000
14	A	60	GLY	0	0.025	0.025	25.865	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	61	LYS	1	0.881	0.919	26.821	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	62	GLU	-1	-0.830	-0.875	28.109	0.040	0.040	0.000	0.000	0.000	0.000
17	A	63	ASP	-1	-0.709	-0.780	24.447	0.078	0.078	0.000	0.000	0.000	0.000
18	A	64	LEU	0	0.005	0.021	20.999	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	65	LYS	1	0.910	0.954	24.395	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	66	PHE	0	0.078	0.056	23.259	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	67	PRO	0	0.034	0.038	28.354	0.003	0.003	0.000	0.000	0.000	0.000
22	A	68	ARG	1	0.913	0.955	30.452	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	69	GLY	0	0.046	0.042	30.209	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	70	GLN	0	-0.034	0.006	29.216	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	71	GLY	0	0.095	0.043	25.489	0.005	0.005	0.000	0.000	0.000	0.000
26	A	72	VAL	0	-0.073	-0.006	22.672	0.000	0.000	0.000	0.000	0.000	0.000
27	A	73	PRO	0	0.018	0.018	19.522	0.000	0.000	0.000	0.000	0.000	0.000
28	A	74	ILE	0	0.027	0.031	22.733	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	75	ASN	0	0.024	-0.012	20.514	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	76	THR	0	0.042	0.026	23.482	0.005	0.005	0.000	0.000	0.000	0.000
31	A	77	ASN	0	-0.021	-0.009	22.137	0.019	0.019	0.000	0.000	0.000	0.000
32	A	78	SER	0	-0.019	-0.001	22.958	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	79	SER	0	0.036	0.010	24.964	0.007	0.007	0.000	0.000	0.000	0.000
34	A	80	PRO	0	0.040	0.023	27.103	0.000	0.000	0.000	0.000	0.000	0.000
35	A	81	ASP	-1	-0.741	-0.820	28.200	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	82	ASP	-1	-0.711	-0.808	23.074	-0.063	-0.063	0.000	0.000	0.000	0.000
37	A	83	GLN	0	-0.028	0.027	23.181	0.000	0.000	0.000	0.000	0.000	0.000
38	A	84	ILE	0	0.028	0.001	23.131	0.008	0.008	0.000	0.000	0.000	0.000
39	A	85	GLY	0	0.004	-0.006	19.836	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	86	TYR	0	-0.025	-0.024	13.889	0.024	0.024	0.000	0.000	0.000	0.000
41	A	87	TYR	0	0.003	-0.020	17.325	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	88	ARG	1	0.853	0.905	11.532	-0.331	-0.331	0.000	0.000	0.000	0.000
43	A	89	ARG	1	0.743	0.873	15.043	-0.135	-0.135	0.000	0.000	0.000	0.000
44	A	90	ALA	0	-0.010	-0.003	12.262	0.043	0.043	0.000	0.000	0.000	0.000
45	A	91	THR	0	-0.019	-0.009	14.173	-0.047	-0.047	0.000	0.000	0.000	0.000
46	A	92	ARG	1	0.801	0.898	13.212	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	93	ARG	1	0.891	0.920	15.444	-0.194	-0.194	0.000	0.000	0.000	0.000
48	A	94	ILE	0	-0.003	-0.001	16.883	0.021	0.021	0.000	0.000	0.000	0.000
49	A	95	ARG	1	0.893	0.922	19.318	-0.099	-0.099	0.000	0.000	0.000	0.000
50	A	96	GLY	0	-0.006	0.012	22.650	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	97	GLY	0	0.044	0.031	25.503	0.000	0.000	0.000	0.000	0.000	0.000
52	A	98	ASP	-1	-0.753	-0.809	28.331	0.065	0.065	0.000	0.000	0.000	0.000
53	A	99	GLY	0	0.015	0.013	27.169	0.000	0.000	0.000	0.000	0.000	0.000
54	A	100	LYS	1	0.924	0.973	26.478	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	101	MET	0	-0.010	0.006	18.364	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	102	LYS	1	0.897	0.947	22.185	-0.074	-0.074	0.000	0.000	0.000	0.000
57	A	103	ASP	-1	-0.750	-0.819	20.161	0.166	0.166	0.000	0.000	0.000	0.000
58	A	104	LEU	0	-0.034	-0.009	17.563	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	105	SER	0	0.037	-0.002	20.528	0.010	0.010	0.000	0.000	0.000	0.000
60	A	106	PRO	0	-0.002	0.030	18.240	0.005	0.005	0.000	0.000	0.000	0.000
61	A	107	ARG	1	0.795	0.896	12.978	-0.077	-0.077	0.000	0.000	0.000	0.000
62	A	108	TRP	0	0.003	-0.009	15.930	0.030	0.030	0.000	0.000	0.000	0.000
63	A	109	TYR	0	-0.058	-0.041	12.185	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	110	PHE	0	0.055	0.045	14.947	0.026	0.026	0.000	0.000	0.000	0.000
65	A	111	TYR	0	-0.026	0.008	9.252	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	112	TYR	0	0.045	0.027	15.300	0.009	0.009	0.000	0.000	0.000	0.000
67	A	113	LEU	0	0.020	0.021	16.941	0.012	0.012	0.000	0.000	0.000	0.000
68	A	114	GLY	0	0.011	0.016	18.018	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	115	THR	0	-0.032	0.006	13.643	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	116	GLY	0	0.077	0.050	10.425	0.020	0.020	0.000	0.000	0.000	0.000
71	A	117	PRO	0	-0.020	-0.009	8.803	0.019	0.019	0.000	0.000	0.000	0.000
72	A	118	GLU	-1	-0.737	-0.833	11.032	0.254	0.254	0.000	0.000	0.000	0.000
73	A	119	ALA	0	-0.011	0.033	13.743	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	120	GLY	0	0.061	0.028	15.450	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	121	LEU	0	-0.010	0.019	17.986	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	122	PRO	0	0.041	0.034	19.966	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	123	TYR	0	0.025	-0.007	23.222	0.006	0.006	0.000	0.000	0.000	0.000
78	A	124	GLY	0	0.023	0.013	24.235	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	125	ALA	0	-0.038	0.008	22.692	0.002	0.002	0.000	0.000	0.000	0.000
80	A	126	ASN	0	0.020	0.010	23.570	0.002	0.002	0.000	0.000	0.000	0.000
81	A	127	LYS	1	0.879	0.925	16.492	-0.210	-0.210	0.000	0.000	0.000	0.000
82	A	128	ASP	-1	-0.743	-0.877	20.920	0.136	0.136	0.000	0.000	0.000	0.000
83	A	129	GLY	0	0.020	0.031	18.708	0.023	0.023	0.000	0.000	0.000	0.000
84	A	130	ILE	0	-0.062	-0.015	16.100	0.005	0.005	0.000	0.000	0.000	0.000
85	A	131	ILE	0	-0.059	0.004	19.655	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	132	TRP	0	-0.022	-0.019	19.992	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	133	VAL	0	-0.041	0.002	22.158	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	134	ALA	0	0.044	0.013	24.277	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	135	THR	0	0.029	0.045	26.770	0.000	0.000	0.000	0.000	0.000	0.000
90	A	136	GLU	-1	-0.784	-0.861	29.206	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	137	GLY	0	0.010	0.019	32.103	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	138	ALA	0	-0.045	0.005	26.894	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	139	LEU	0	-0.004	0.018	27.821	0.005	0.005	0.000	0.000	0.000	0.000
94	A	140	ASN	0	0.053	0.039	26.063	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	141	THR	0	0.036	0.032	24.911	0.003	0.003	0.000	0.000	0.000	0.000
96	A	142	PRO	0	0.001	0.007	19.680	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	143	LYS	1	0.802	0.914	19.117	0.023	0.023	0.000	0.000	0.000	0.000
98	A	144	ASP	-1	-0.766	-0.845	16.565	-0.072	-0.072	0.000	0.000	0.000	0.000
99	A	145	HIS	0	-0.050	-0.022	17.530	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	146	ILE	0	0.002	0.020	16.980	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	147	GLY	0	0.018	0.031	14.576	-0.040	-0.040	0.000	0.000	0.000	0.000
102	A	148	THR	0	-0.075	-0.045	9.758	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	149	ARG	1	0.809	0.905	10.269	0.413	0.413	0.000	0.000	0.000	0.000
104	A	150	ASN	0	0.078	0.032	7.860	-0.295	-0.295	0.000	0.000	0.000	0.000
105	A	151	PRO	0	-0.012	-0.022	6.245	0.136	0.136	0.000	0.000	0.000	0.000
106	A	152	ALA	0	0.014	0.027	8.368	0.208	0.208	0.000	0.000	0.000	0.000
107	A	153	ASN	0	-0.074	-0.021	9.977	0.155	0.155	0.000	0.000	0.000	0.000
108	A	154	ASN	0	0.088	0.060	12.114	0.066	0.066	0.000	0.000	0.000	0.000
109	A	155	ALA	0	0.033	0.038	12.413	-0.080	-0.080	0.000	0.000	0.000	0.000
110	A	156	ALA	0	-0.028	-0.003	13.219	0.013	0.013	0.000	0.000	0.000	0.000
111	A	157	ILE	0	0.020	0.049	14.725	0.016	0.016	0.000	0.000	0.000	0.000
112	A	158	VAL	0	0.010	-0.007	18.034	0.008	0.008	0.000	0.000	0.000	0.000
113	A	159	LEU	0	-0.039	-0.005	18.393	0.002	0.002	0.000	0.000	0.000	0.000
114	A	160	GLN	0	0.035	0.047	20.790	0.001	0.001	0.000	0.000	0.000	0.000
115	A	161	LEU	0	-0.011	-0.003	23.984	0.001	0.001	0.000	0.000	0.000	0.000
116	A	162	PRO	0	0.023	0.047	26.700	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	163	GLN	0	0.075	0.046	30.224	0.003	0.003	0.000	0.000	0.000	0.000
118	A	164	GLY	0	0.024	0.024	33.181	0.001	0.001	0.000	0.000	0.000	0.000
119	A	165	THR	0	-0.038	-0.017	27.931	0.003	0.003	0.000	0.000	0.000	0.000
120	A	166	THR	0	-0.035	-0.012	31.313	0.001	0.001	0.000	0.000	0.000	0.000
121	A	167	LEU	0	0.018	0.019	26.029	0.002	0.002	0.000	0.000	0.000	0.000
122	A	168	PRO	0	-0.016	0.019	27.175	0.000	0.000	0.000	0.000	0.000	0.000
123	A	169	LYS	1	0.911	0.935	29.443	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	170	GLY	0	0.029	0.025	28.464	0.005	0.005	0.000	0.000	0.000	0.000
125	A	171	PHE	0	-0.043	-0.010	22.091	0.003	0.003	0.000	0.000	0.000	0.000
126	A	172	TYR	0	-0.004	0.003	25.482	0.000	0.000	0.000	0.000	0.000	0.000
127	A	173	ALA	0	-0.034	-0.008	24.686	0.001	0.001	0.000	0.000	0.000	0.000
128	A	174	GLU	-2	-1.502	-1.654	24.695	-0.080	-0.080	0.000	0.000	0.000	0.000
129	C	0	ACE	0	0.039	0.017	23.592	0.004	0.004	0.000	0.000	0.000	0.000
130	C	1	GLH	0	-0.006	-0.007	21.411	-0.011	-0.011	0.000	0.000	0.000	0.000
131	C	2	VAL	0	-0.040	-0.015	18.083	0.006	0.006	0.000	0.000	0.000	0.000
132	C	3	GLN	0	-0.007	0.006	21.416	0.015	0.015	0.000	0.000	0.000	0.000
133	C	4	LEU	0	-0.032	-0.025	21.838	-0.002	-0.002	0.000	0.000	0.000	0.000
134	C	5	GLN	0	0.003	0.005	26.047	0.000	0.000	0.000	0.000	0.000	0.000
135	C	6	ALA	0	0.004	0.017	29.851	0.003	0.003	0.000	0.000	0.000	0.000
136	C	7	SER	0	-0.041	-0.025	31.806	0.005	0.005	0.000	0.000	0.000	0.000
137	C	8	GLY	0	0.037	0.013	35.126	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	9	GLY	0	0.010	0.019	37.874	0.003	0.003	0.000	0.000	0.000	0.000
139	C	10	GLY	0	-0.007	-0.008	39.329	0.001	0.001	0.000	0.000	0.000	0.000
140	C	11	LEU	0	-0.019	-0.003	43.042	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	12	VAL	0	0.004	0.003	43.805	0.001	0.001	0.000	0.000	0.000	0.000
142	C	13	ARG	0	0.054	0.024	46.833	0.000	0.000	0.000	0.000	0.000	0.000
143	C	14	PRO	0	0.023	0.006	47.124	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	15	GLY	0	0.015	0.026	46.519	0.002	0.002	0.000	0.000	0.000	0.000
145	C	16	GLY	0	-0.017	0.011	46.092	0.001	0.001	0.000	0.000	0.000	0.000
146	C	17	SER	0	-0.015	-0.041	42.007	0.000	0.000	0.000	0.000	0.000	0.000
147	C	18	LEU	0	-0.003	0.001	39.606	0.000	0.000	0.000	0.000	0.000	0.000
148	C	19	ARG	1	0.852	0.940	33.454	0.058	0.058	0.000	0.000	0.000	0.000
149	C	20	LEU	0	0.008	0.035	33.470	0.000	0.000	0.000	0.000	0.000	0.000
150	C	21	SER	0	0.000	-0.014	31.871	0.000	0.000	0.000	0.000	0.000	0.000
151	C	96	CYS	0	-0.050	-0.006	26.199	-0.004	-0.004	0.000	0.000	0.000	0.000
152	C	23	ALA	0	0.010	0.032	28.078	-0.002	-0.002	0.000	0.000	0.000	0.000
153	C	24	ALA	0	0.031	0.019	22.906	-0.006	-0.006	0.000	0.000	0.000	0.000
154	C	25	SER	0	0.025	0.011	24.094	0.007	0.007	0.000	0.000	0.000	0.000
155	C	26	GLY	0	0.057	0.033	21.970	-0.009	-0.009	0.000	0.000	0.000	0.000
156	C	27	PHE	0	-0.045	-0.020	17.077	-0.034	-0.034	0.000	0.000	0.000	0.000
157	C	28	THR	0	0.003	0.001	15.490	0.038	0.038	0.000	0.000	0.000	0.000
158	C	29	PHE	0	0.020	0.014	16.844	-0.025	-0.025	0.000	0.000	0.000	0.000
159	C	30	SER	0	0.028	0.018	18.606	-0.015	-0.015	0.000	0.000	0.000	0.000
160	C	31	SER	0	-0.018	0.009	13.022	0.038	0.038	0.000	0.000	0.000	0.000
161	C	32	TYR	0	-0.050	-0.028	12.807	-0.036	-0.036	0.000	0.000	0.000	0.000
162	C	33	ALA	0	0.020	0.029	16.130	0.041	0.041	0.000	0.000	0.000	0.000
163	C	34	MET	0	-0.065	-0.020	18.227	-0.031	-0.031	0.000	0.000	0.000	0.000
164	C	35	MET	0	-0.026	0.001	21.371	0.015	0.015	0.000	0.000	0.000	0.000
165	C	36	TRP	0	-0.024	-0.008	24.162	-0.005	-0.005	0.000	0.000	0.000	0.000
166	C	37	VAL	0	0.003	0.000	26.309	0.003	0.003	0.000	0.000	0.000	0.000
167	C	38	ARG	1	0.759	0.854	29.187	0.060	0.060	0.000	0.000	0.000	0.000
168	C	39	GLN	0	0.012	0.025	32.759	-0.005	-0.005	0.000	0.000	0.000	0.000
169	C	40	ALA	0	0.011	0.026	34.953	0.001	0.001	0.000	0.000	0.000	0.000
170	C	41	PRO	0	0.007	0.001	38.603	-0.001	-0.001	0.000	0.000	0.000	0.000
171	C	42	GLY	0	0.038	0.016	40.742	0.002	0.002	0.000	0.000	0.000	0.000
172	C	43	LYS	1	0.866	0.943	37.635	0.049	0.049	0.000	0.000	0.000	0.000
173	C	44	GLY	0	0.051	0.036	34.356	-0.003	-0.003	0.000	0.000	0.000	0.000
174	C	45	LEU	0	-0.047	-0.020	27.915	0.001	0.001	0.000	0.000	0.000	0.000
175	C	46	GLU	-1	-0.717	-0.766	31.225	-0.058	-0.058	0.000	0.000	0.000	0.000
176	C	47	TRP	0	-0.003	-0.002	24.555	0.000	0.000	0.000	0.000	0.000	0.000
177	C	48	VAL	0	-0.007	0.013	28.583	0.008	0.008	0.000	0.000	0.000	0.000
178	C	49	SER	0	0.040	0.004	27.732	0.005	0.005	0.000	0.000	0.000	0.000
179	C	50	ALA	0	0.015	0.016	22.273	-0.011	-0.011	0.000	0.000	0.000	0.000
180	C	51	ILE	0	-0.052	-0.011	22.695	0.014	0.014	0.000	0.000	0.000	0.000
181	C	52	ASN	0	0.037	0.020	18.728	-0.018	-0.018	0.000	0.000	0.000	0.000
182	C	53	GLY	0	0.030	0.012	18.046	0.004	0.004	0.000	0.000	0.000	0.000
183	C	54	GLY	0	0.051	0.016	19.038	0.009	0.009	0.000	0.000	0.000	0.000
184	C	55	GLY	0	-0.014	0.002	21.114	0.011	0.011	0.000	0.000	0.000	0.000
185	C	56	GLY	0	0.036	0.016	23.603	0.005	0.005	0.000	0.000	0.000	0.000
186	C	57	SER	0	-0.049	-0.018	21.723	0.012	0.012	0.000	0.000	0.000	0.000
187	C	58	THR	0	0.021	-0.007	23.457	-0.011	-0.011	0.000	0.000	0.000	0.000
188	C	59	SER	0	-0.063	-0.021	25.068	0.005	0.005	0.000	0.000	0.000	0.000
189	C	60	TYR	0	0.004	-0.023	27.081	-0.009	-0.009	0.000	0.000	0.000	0.000
190	C	61	ALA	0	0.047	0.041	29.775	0.004	0.004	0.000	0.000	0.000	0.000
191	C	62	ASP	-1	-0.726	-0.850	31.424	-0.037	-0.037	0.000	0.000	0.000	0.000
192	C	63	SER	0	-0.064	-0.002	34.467	0.003	0.003	0.000	0.000	0.000	0.000
193	C	64	VAL	0	0.020	0.000	32.966	0.002	0.002	0.000	0.000	0.000	0.000
194	C	65	LYS	1	0.817	0.903	32.291	0.037	0.037	0.000	0.000	0.000	0.000
195	C	66	GLY	0	0.026	0.021	34.991	0.003	0.003	0.000	0.000	0.000	0.000
196	C	67	ARG	1	0.728	0.849	37.154	0.044	0.044	0.000	0.000	0.000	0.000
197	C	68	PHE	0	0.033	0.013	34.068	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	69	THR	0	0.034	0.027	32.418	0.001	0.001	0.000	0.000	0.000	0.000
199	C	70	ILE	0	-0.007	0.024	25.719	-0.002	-0.002	0.000	0.000	0.000	0.000
200	C	71	SER	0	-0.001	-0.007	28.000	0.005	0.005	0.000	0.000	0.000	0.000
201	C	72	ARG	1	0.808	0.902	19.945	0.143	0.143	0.000	0.000	0.000	0.000
202	C	73	ASP	-1	-0.719	-0.804	26.807	-0.063	-0.063	0.000	0.000	0.000	0.000
203	C	74	ASN	0	0.020	-0.011	21.153	-0.014	-0.014	0.000	0.000	0.000	0.000
204	C	75	ALA	0	0.004	0.024	24.271	-0.008	-0.008	0.000	0.000	0.000	0.000
205	C	76	LYS	1	0.911	0.970	26.547	0.061	0.061	0.000	0.000	0.000	0.000
206	C	77	ASN	0	0.000	0.021	22.704	-0.003	-0.003	0.000	0.000	0.000	0.000
207	C	78	THR	0	-0.025	-0.006	25.427	-0.002	-0.002	0.000	0.000	0.000	0.000
208	C	79	LEU	0	-0.022	-0.003	24.387	0.001	0.001	0.000	0.000	0.000	0.000
209	C	80	TYR	0	-0.004	-0.040	27.370	0.004	0.004	0.000	0.000	0.000	0.000
210	C	81	LEU	0	0.012	0.009	29.965	-0.002	-0.002	0.000	0.000	0.000	0.000
211	C	82	GLN	0	0.000	0.014	32.447	0.002	0.002	0.000	0.000	0.000	0.000
212	C	83	MET	0	-0.035	-0.004	35.651	0.000	0.000	0.000	0.000	0.000	0.000
213	C	84	ASN	0	0.077	0.046	37.978	0.001	0.001	0.000	0.000	0.000	0.000
214	C	85	SER	0	0.008	-0.015	41.033	0.000	0.000	0.000	0.000	0.000	0.000
215	C	86	LEU	0	-0.019	0.015	39.697	0.000	0.000	0.000	0.000	0.000	0.000
216	C	87	LYS	1	0.946	0.979	41.830	0.037	0.037	0.000	0.000	0.000	0.000
217	C	88	PRO	0	0.073	0.034	43.382	-0.002	-0.002	0.000	0.000	0.000	0.000
218	C	89	GLU	-1	-0.811	-0.878	41.395	-0.038	-0.038	0.000	0.000	0.000	0.000
219	C	90	ASP	-1	-0.744	-0.802	39.102	-0.049	-0.049	0.000	0.000	0.000	0.000
220	C	91	THR	0	-0.014	0.014	39.253	-0.003	-0.003	0.000	0.000	0.000	0.000
221	C	92	ALA	0	0.010	0.010	36.487	0.000	0.000	0.000	0.000	0.000	0.000
222	C	93	VAL	0	-0.034	0.009	34.404	0.001	0.001	0.000	0.000	0.000	0.000
223	C	94	TYR	0	-0.015	-0.028	32.830	-0.003	-0.003	0.000	0.000	0.000	0.000
224	C	95	TYR	0	0.019	-0.015	28.773	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	97	ALA	0	0.040	0.016	22.640	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	98	LYS	1	0.946	0.975	15.479	0.378	0.378	0.000	0.000	0.000	0.000
227	C	99	TYR	0	-0.018	-0.020	17.241	0.005	0.005	0.000	0.000	0.000	0.000
228	C	100	GLN	0	0.012	0.007	17.407	-0.030	-0.030	0.000	0.000	0.000	0.000
229	C	101	ALA	0	0.032	0.040	17.542	0.029	0.029	0.000	0.000	0.000	0.000
230	C	102	ALA	0	0.014	0.008	19.317	-0.017	-0.017	0.000	0.000	0.000	0.000
231	C	103	VAL	0	0.020	0.020	22.191	0.012	0.012	0.000	0.000	0.000	0.000
232	C	104	HIS	0	0.017	0.010	25.133	-0.002	-0.002	0.000	0.000	0.000	0.000
233	C	105	GLN	0	-0.005	0.010	22.610	-0.005	-0.005	0.000	0.000	0.000	0.000
234	C	106	GLU	-1	-0.895	-0.923	26.467	-0.080	-0.080	0.000	0.000	0.000	0.000
235	C	107	LYS	1	0.913	0.949	27.192	0.084	0.084	0.000	0.000	0.000	0.000
236	C	108	GLU	-1	-0.784	-0.858	23.367	-0.177	-0.177	0.000	0.000	0.000	0.000
237	C	109	ASP	-1	-0.867	-0.932	26.780	-0.116	-0.116	0.000	0.000	0.000	0.000
238	C	110	TYR	0	-0.103	-0.067	21.548	-0.004	-0.004	0.000	0.000	0.000	0.000
239	C	111	TRP	0	-0.023	0.006	23.321	0.002	0.002	0.000	0.000	0.000	0.000
240	C	112	GLY	0	0.043	0.035	27.017	0.005	0.005	0.000	0.000	0.000	0.000
241	C	113	GLN	0	0.005	-0.011	30.250	0.004	0.004	0.000	0.000	0.000	0.000
242	C	114	GLY	0	0.045	0.033	32.288	0.004	0.004	0.000	0.000	0.000	0.000
243	C	115	THR	0	-0.083	-0.039	33.188	0.005	0.005	0.000	0.000	0.000	0.000
244	C	116	GLN	0	0.021	0.020	36.065	-0.002	-0.002	0.000	0.000	0.000	0.000
245	C	117	VAL	0	0.006	0.016	37.684	0.002	0.002	0.000	0.000	0.000	0.000
246	C	118	THR	0	0.004	-0.008	40.379	0.000	0.000	0.000	0.000	0.000	0.000
247	C	119	VAL	0	0.020	0.027	42.778	0.001	0.001	0.000	0.000	0.000	0.000
248	C	120	SER	0	0.030	0.003	45.574	0.001	0.001	0.000	0.000	0.000	0.000
249	C	121	SER	0	0.061	0.010	49.263	0.000	0.000	0.000	0.000	0.000	0.000
250	C	122	ALA	0	-0.010	0.007	52.530	0.001	0.001	0.000	0.000	0.000	0.000
251	C	123	ALA	0	-0.031	-0.006	49.812	0.000	0.000	0.000	0.000	0.000	0.000
252	C	124	NME	0	-0.008	0.022	51.898	0.000	0.000	0.000	0.000	0.000	0.000
253	A	301	HOH	0	-0.029	-0.035	19.906	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	302	HOH	0	-0.002	-0.011	24.917	0.003	0.003	0.000	0.000	0.000	0.000
255	A	303	HOH	0	0.011	0.012	10.376	-0.040	-0.040	0.000	0.000	0.000	0.000
256	A	304	HOH	0	-0.013	-0.031	26.313	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	305	HOH	0	-0.061	-0.056	28.210	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	306	HOH	0	0.023	0.008	28.995	0.002	0.002	0.000	0.000	0.000	0.000
259	A	307	HOH	0	-0.023	-0.015	28.283	0.003	0.003	0.000	0.000	0.000	0.000
260	A	308	HOH	0	-0.023	-0.021	22.355	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	309	HOH	0	-0.057	-0.043	24.045	0.000	0.000	0.000	0.000	0.000	0.000
262	A	310	HOH	0	0.030	0.008	12.410	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	311	HOH	0	-0.036	-0.035	28.268	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	312	HOH	0	-0.021	-0.034	28.819	0.001	0.001	0.000	0.000	0.000	0.000
265	A	313	HOH	0	0.003	-0.004	33.052	0.000	0.000	0.000	0.000	0.000	0.000
266	A	314	HOH	0	-0.027	-0.020	31.568	0.000	0.000	0.000	0.000	0.000	0.000
267	A	315	HOH	0	-0.018	-0.019	22.982	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	316	HOH	0	0.001	0.003	26.377	0.001	0.001	0.000	0.000	0.000	0.000
269	A	317	HOH	0	-0.005	-0.014	21.850	0.005	0.005	0.000	0.000	0.000	0.000
270	A	318	HOH	0	-0.004	-0.006	17.868	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	319	HOH	0	0.013	0.001	26.344	0.001	0.001	0.000	0.000	0.000	0.000
272	A	320	HOH	0	0.004	-0.004	24.479	0.004	0.004	0.000	0.000	0.000	0.000
273	A	321	HOH	0	0.002	-0.004	24.939	0.003	0.003	0.000	0.000	0.000	0.000
274	A	322	HOH	0	0.002	-0.005	19.684	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	323	HOH	0	-0.022	-0.013	15.841	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	324	HOH	0	0.015	0.003	18.996	0.006	0.006	0.000	0.000	0.000	0.000
277	A	325	HOH	0	-0.029	-0.049	22.691	0.006	0.006	0.000	0.000	0.000	0.000
278	A	326	HOH	0	-0.003	-0.019	23.535	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	327	HOH	0	-0.009	-0.010	11.374	-0.025	-0.025	0.000	0.000	0.000	0.000
280	A	328	HOH	0	-0.004	-0.006	34.180	0.001	0.001	0.000	0.000	0.000	0.000
281	A	329	HOH	0	-0.004	-0.017	14.339	0.002	0.002	0.000	0.000	0.000	0.000
282	A	330	HOH	0	-0.016	-0.030	25.365	0.003	0.003	0.000	0.000	0.000	0.000
283	A	331	HOH	0	-0.027	-0.016	29.901	0.001	0.001	0.000	0.000	0.000	0.000
284	A	332	HOH	0	-0.044	-0.036	22.542	0.000	0.000	0.000	0.000	0.000	0.000
285	A	333	HOH	0	-0.021	-0.023	32.526	0.002	0.002	0.000	0.000	0.000	0.000
286	A	334	HOH	0	-0.024	-0.030	14.488	0.022	0.022	0.000	0.000	0.000	0.000
287	A	335	HOH	0	0.017	-0.002	27.584	0.003	0.003	0.000	0.000	0.000	0.000
288	A	336	HOH	0	0.027	0.021	17.989	-0.015	-0.015	0.000	0.000	0.000	0.000
289	A	337	HOH	0	0.009	0.013	23.129	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	338	HOH	0	-0.007	-0.013	23.478	0.001	0.001	0.000	0.000	0.000	0.000
291	A	339	HOH	0	-0.021	-0.020	18.584	0.010	0.010	0.000	0.000	0.000	0.000
292	A	340	HOH	0	-0.036	-0.039	31.939	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	341	HOH	0	-0.054	-0.052	28.440	0.000	0.000	0.000	0.000	0.000	0.000
294	A	342	HOH	0	-0.028	-0.023	16.234	0.011	0.011	0.000	0.000	0.000	0.000
295	A	343	HOH	0	-0.035	-0.040	26.048	0.000	0.000	0.000	0.000	0.000	0.000
296	A	344	HOH	0	0.010	-0.005	25.735	0.001	0.001	0.000	0.000	0.000	0.000
297	A	345	HOH	0	0.014	0.001	26.502	0.000	0.000	0.000	0.000	0.000	0.000
298	A	346	HOH	0	-0.017	-0.014	13.730	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	347	HOH	0	-0.001	-0.017	28.020	0.000	0.000	0.000	0.000	0.000	0.000
300	A	348	HOH	0	-0.019	-0.022	29.318	0.002	0.002	0.000	0.000	0.000	0.000
301	A	349	HOH	0	-0.006	-0.007	11.474	0.027	0.027	0.000	0.000	0.000	0.000
302	A	350	HOH	0	0.007	-0.002	21.358	0.006	0.006	0.000	0.000	0.000	0.000
303	A	351	HOH	0	-0.024	-0.027	28.153	0.003	0.003	0.000	0.000	0.000	0.000
304	A	352	HOH	0	-0.028	-0.019	18.822	0.002	0.002	0.000	0.000	0.000	0.000
305	A	353	HOH	0	-0.025	-0.020	27.590	0.001	0.001	0.000	0.000	0.000	0.000
306	A	354	HOH	0	-0.038	-0.054	15.617	0.003	0.003	0.000	0.000	0.000	0.000
307	A	355	HOH	0	-0.012	-0.013	29.621	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	356	HOH	0	0.002	-0.013	15.987	0.005	0.005	0.000	0.000	0.000	0.000
309	A	357	HOH	0	-0.006	-0.036	27.734	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	358	HOH	0	-0.029	-0.026	28.795	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	359	HOH	0	-0.039	-0.032	26.718	0.003	0.003	0.000	0.000	0.000	0.000
312	A	360	HOH	0	-0.007	-0.008	24.191	0.003	0.003	0.000	0.000	0.000	0.000
313	A	361	HOH	0	-0.026	-0.014	6.098	0.042	0.042	0.000	0.000	0.000	0.000
314	A	362	HOH	0	-0.005	-0.005	21.879	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	363	HOH	0	-0.002	-0.032	28.771	0.002	0.002	0.000	0.000	0.000	0.000
316	A	364	HOH	0	-0.022	-0.023	21.375	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	365	HOH	0	0.011	0.007	22.839	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	366	HOH	0	-0.005	-0.007	13.594	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	367	HOH	0	-0.004	-0.010	21.985	0.004	0.004	0.000	0.000	0.000	0.000
320	A	368	HOH	0	-0.002	-0.006	16.359	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	369	HOH	0	0.000	-0.017	29.906	0.001	0.001	0.000	0.000	0.000	0.000
322	A	370	HOH	0	-0.042	-0.029	28.604	0.001	0.001	0.000	0.000	0.000	0.000
323	A	371	HOH	0	-0.007	-0.020	14.863	0.014	0.014	0.000	0.000	0.000	0.000
324	A	372	HOH	0	-0.024	-0.010	18.496	0.001	0.001	0.000	0.000	0.000	0.000
325	A	373	HOH	0	-0.011	-0.003	28.800	0.003	0.003	0.000	0.000	0.000	0.000
326	A	374	HOH	0	-0.017	-0.020	17.651	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	375	HOH	0	0.008	-0.009	20.030	0.007	0.007	0.000	0.000	0.000	0.000
328	A	376	HOH	0	-0.037	-0.039	18.293	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	377	HOH	0	-0.043	-0.041	26.857	0.000	0.000	0.000	0.000	0.000	0.000
330	A	378	HOH	0	-0.002	-0.010	12.071	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	379	HOH	0	-0.021	-0.024	29.640	0.001	0.001	0.000	0.000	0.000	0.000
332	A	380	HOH	0	-0.033	-0.029	22.630	0.004	0.004	0.000	0.000	0.000	0.000
333	A	381	HOH	0	-0.006	-0.017	16.975	0.010	0.010	0.000	0.000	0.000	0.000
334	A	382	HOH	0	0.024	0.001	19.179	0.005	0.005	0.000	0.000	0.000	0.000
335	A	383	HOH	0	-0.003	-0.010	19.001	0.006	0.006	0.000	0.000	0.000	0.000
336	A	384	HOH	0	-0.006	-0.011	30.412	0.002	0.002	0.000	0.000	0.000	0.000
337	A	385	HOH	0	-0.032	-0.026	12.458	0.012	0.012	0.000	0.000	0.000	0.000
338	A	386	HOH	0	-0.020	-0.012	26.396	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	387	HOH	0	-0.008	-0.001	31.704	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	388	HOH	0	-0.027	-0.025	17.857	0.008	0.008	0.000	0.000	0.000	0.000
341	A	389	HOH	0	0.007	-0.002	12.708	0.024	0.024	0.000	0.000	0.000	0.000
342	A	390	HOH	0	-0.020	-0.020	21.652	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	391	HOH	0	0.005	-0.011	27.602	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	392	HOH	0	0.002	0.002	16.716	0.009	0.009	0.000	0.000	0.000	0.000
345	A	393	HOH	0	0.003	0.002	23.306	0.002	0.002	0.000	0.000	0.000	0.000
346	A	394	HOH	0	0.001	-0.002	13.645	-0.014	-0.014	0.000	0.000	0.000	0.000
347	A	395	HOH	0	-0.021	-0.026	14.214	-0.017	-0.017	0.000	0.000	0.000	0.000
348	A	396	HOH	0	-0.007	-0.008	28.019	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	397	HOH	0	0.000	0.003	14.229	0.010	0.010	0.000	0.000	0.000	0.000
350	A	398	HOH	0	-0.013	-0.031	23.078	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	399	HOH	0	0.013	0.007	13.885	-0.024	-0.024	0.000	0.000	0.000	0.000
352	A	400	HOH	0	0.036	0.019	27.389	0.002	0.002	0.000	0.000	0.000	0.000
353	A	401	HOH	0	-0.026	-0.022	19.340	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	402	HOH	0	0.023	0.019	13.675	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	403	HOH	0	0.023	0.017	11.163	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	404	HOH	0	-0.002	-0.001	18.083	0.005	0.005	0.000	0.000	0.000	0.000
357	A	405	HOH	0	-0.043	-0.027	25.027	0.004	0.004	0.000	0.000	0.000	0.000
358	A	406	HOH	0	-0.032	-0.028	9.458	-0.095	-0.095	0.000	0.000	0.000	0.000
359	A	407	HOH	0	0.056	0.039	28.689	0.001	0.001	0.000	0.000	0.000	0.000
360	A	408	HOH	0	0.007	-0.014	12.339	-0.013	-0.013	0.000	0.000	0.000	0.000
361	A	409	HOH	0	-0.014	-0.005	9.224	0.001	0.001	0.000	0.000	0.000	0.000
362	A	410	HOH	0	-0.004	-0.009	25.594	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	411	HOH	0	0.020	0.003	30.688	0.000	0.000	0.000	0.000	0.000	0.000
364	A	412	HOH	0	-0.015	-0.020	27.562	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	413	HOH	0	0.007	0.002	9.939	-0.017	-0.017	0.000	0.000	0.000	0.000
366	A	414	HOH	0	0.007	0.006	27.188	0.003	0.003	0.000	0.000	0.000	0.000
367	A	415	HOH	0	0.033	0.012	29.434	0.002	0.002	0.000	0.000	0.000	0.000
368	A	416	HOH	0	0.010	-0.002	11.246	-0.019	-0.019	0.000	0.000	0.000	0.000
369	A	417	HOH	0	0.027	0.017	23.268	0.003	0.003	0.000	0.000	0.000	0.000
370	A	418	HOH	0	0.024	0.003	25.941	0.000	0.000	0.000	0.000	0.000	0.000
371	A	419	HOH	0	0.020	-0.002	17.150	-0.021	-0.021	0.000	0.000	0.000	0.000
372	A	420	HOH	0	0.020	0.005	11.768	0.032	0.032	0.000	0.000	0.000	0.000
373	A	421	HOH	0	-0.016	-0.012	32.931	0.001	0.001	0.000	0.000	0.000	0.000
374	A	422	HOH	0	-0.029	-0.024	25.767	0.002	0.002	0.000	0.000	0.000	0.000
375	A	423	HOH	0	-0.018	-0.013	12.564	0.027	0.027	0.000	0.000	0.000	0.000
376	A	424	HOH	0	-0.016	-0.003	15.727	0.003	0.003	0.000	0.000	0.000	0.000
377	A	425	HOH	0	-0.041	-0.030	29.975	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	426	HOH	0	0.022	0.011	14.724	0.013	0.013	0.000	0.000	0.000	0.000
379	A	427	HOH	0	-0.017	-0.008	27.230	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	428	HOH	0	0.014	0.005	34.643	0.001	0.001	0.000	0.000	0.000	0.000
381	A	429	HOH	0	-0.008	-0.009	11.896	0.023	0.023	0.000	0.000	0.000	0.000
382	A	430	HOH	0	0.032	0.015	11.333	-0.020	-0.020	0.000	0.000	0.000	0.000
383	A	431	HOH	0	0.022	0.007	17.776	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	432	HOH	0	-0.024	-0.021	24.432	0.002	0.002	0.000	0.000	0.000	0.000
385	A	433	HOH	0	-0.004	0.002	31.568	0.001	0.001	0.000	0.000	0.000	0.000
386	A	434	HOH	0	-0.017	-0.014	32.717	0.000	0.000	0.000	0.000	0.000	0.000
387	A	435	HOH	0	0.059	0.035	32.766	0.001	0.001	0.000	0.000	0.000	0.000
388	A	436	HOH	0	0.057	0.036	14.054	0.004	0.004	0.000	0.000	0.000	0.000
389	A	437	HOH	0	0.008	-0.004	30.569	0.001	0.001	0.000	0.000	0.000	0.000
390	A	438	HOH	0	0.023	0.009	32.893	0.002	0.002	0.000	0.000	0.000	0.000
391	A	439	HOH	0	0.025	0.000	21.105	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	440	HOH	0	-0.016	-0.027	25.802	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	441	HOH	0	-0.022	-0.025	23.761	0.000	0.000	0.000	0.000	0.000	0.000
394	A	442	HOH	0	-0.022	-0.017	16.320	0.005	0.005	0.000	0.000	0.000	0.000
395	A	443	HOH	0	-0.029	-0.017	31.415	0.001	0.001	0.000	0.000	0.000	0.000
396	A	444	HOH	0	-0.009	-0.018	29.712	0.000	0.000	0.000	0.000	0.000	0.000
397	A	445	HOH	0	-0.014	-0.009	29.070	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	446	HOH	0	0.005	0.011	9.370	0.024	0.024	0.000	0.000	0.000	0.000
399	A	447	HOH	0	-0.031	-0.024	31.173	0.002	0.002	0.000	0.000	0.000	0.000
400	A	448	HOH	0	0.007	0.004	33.787	0.000	0.000	0.000	0.000	0.000	0.000
401	A	449	HOH	0	0.019	0.004	21.388	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	450	HOH	0	0.001	-0.003	34.520	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	451	HOH	0	-0.002	0.002	11.961	-0.016	-0.016	0.000	0.000	0.000	0.000
404	A	452	HOH	0	0.044	0.028	39.079	0.000	0.000	0.000	0.000	0.000	0.000
405	A	453	HOH	0	-0.006	0.001	31.716	0.002	0.002	0.000	0.000	0.000	0.000
406	A	454	HOH	0	0.019	0.005	8.882	0.042	0.042	0.000	0.000	0.000	0.000
407	A	455	HOH	0	0.004	0.001	14.787	0.005	0.005	0.000	0.000	0.000	0.000
408	A	456	HOH	0	0.002	0.001	20.226	0.003	0.003	0.000	0.000	0.000	0.000
409	A	457	HOH	0	-0.005	-0.007	24.541	0.003	0.003	0.000	0.000	0.000	0.000
410	A	458	HOH	0	0.026	0.021	33.329	0.001	0.001	0.000	0.000	0.000	0.000
411	A	459	HOH	0	0.009	0.000	25.057	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	460	HOH	0	0.000	0.005	14.018	-0.012	-0.012	0.000	0.000	0.000	0.000
413	A	461	HOH	0	-0.026	-0.023	33.942	0.001	0.001	0.000	0.000	0.000	0.000
414	A	462	HOH	0	-0.026	-0.021	28.621	0.003	0.003	0.000	0.000	0.000	0.000
415	A	463	HOH	0	0.011	0.001	32.178	0.002	0.002	0.000	0.000	0.000	0.000
416	A	464	HOH	0	-0.010	-0.015	14.358	0.001	0.001	0.000	0.000	0.000	0.000
417	A	465	HOH	0	-0.014	-0.010	30.734	0.001	0.001	0.000	0.000	0.000	0.000
418	A	466	HOH	0	-0.018	-0.020	22.481	0.006	0.006	0.000	0.000	0.000	0.000
419	A	467	HOH	0	0.005	0.009	26.796	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	468	HOH	0	-0.009	-0.008	23.770	0.000	0.000	0.000	0.000	0.000	0.000
421	A	469	HOH	0	-0.012	-0.017	30.668	0.002	0.002	0.000	0.000	0.000	0.000
422	A	470	HOH	0	0.006	-0.003	27.961	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	471	HOH	0	0.022	0.019	20.117	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	472	HOH	0	0.024	0.006	34.259	0.000	0.000	0.000	0.000	0.000	0.000
425	A	473	HOH	0	0.034	0.013	12.721	0.009	0.009	0.000	0.000	0.000	0.000
426	A	474	HOH	0	-0.006	-0.001	15.113	0.011	0.011	0.000	0.000	0.000	0.000
427	A	475	HOH	0	0.012	0.005	28.451	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	476	HOH	0	0.002	-0.004	33.849	0.001	0.001	0.000	0.000	0.000	0.000
429	A	477	HOH	0	0.010	0.006	14.447	-0.011	-0.011	0.000	0.000	0.000	0.000
430	A	478	HOH	0	-0.055	-0.038	28.914	0.002	0.002	0.000	0.000	0.000	0.000
431	A	479	HOH	0	-0.005	0.006	28.744	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	480	HOH	0	-0.004	0.001	7.170	0.053	0.053	0.000	0.000	0.000	0.000
433	A	481	HOH	0	-0.058	-0.042	28.897	0.000	0.000	0.000	0.000	0.000	0.000
434	A	482	HOH	0	-0.005	-0.007	27.576	0.003	0.003	0.000	0.000	0.000	0.000
435	A	483	HOH	0	-0.010	-0.008	12.191	-0.024	-0.024	0.000	0.000	0.000	0.000
436	A	484	HOH	0	-0.033	-0.024	32.366	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	485	HOH	0	-0.024	-0.016	25.326	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	486	HOH	0	0.007	-0.022	30.423	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	487	HOH	0	0.061	0.045	17.784	0.006	0.006	0.000	0.000	0.000	0.000
440	A	488	HOH	0	0.029	0.009	26.429	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	489	HOH	0	-0.004	-0.007	32.767	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	490	HOH	0	-0.020	-0.024	31.879	0.002	0.002	0.000	0.000	0.000	0.000
443	A	491	HOH	0	-0.003	-0.012	31.098	0.001	0.001	0.000	0.000	0.000	0.000
444	A	492	HOH	0	0.005	0.008	26.699	0.000	0.000	0.000	0.000	0.000	0.000
445	A	493	HOH	0	-0.009	-0.006	27.838	0.001	0.001	0.000	0.000	0.000	0.000
446	A	494	HOH	0	0.008	-0.011	28.579	0.001	0.001	0.000	0.000	0.000	0.000
447	A	495	HOH	0	-0.034	-0.023	31.816	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	496	HOH	0	0.035	0.028	33.300	0.000	0.000	0.000	0.000	0.000	0.000
449	A	497	HOH	0	-0.027	-0.019	29.624	0.001	0.001	0.000	0.000	0.000	0.000
450	A	498	HOH	0	-0.029	-0.027	23.849	0.002	0.002	0.000	0.000	0.000	0.000
451	A	499	HOH	0	-0.023	-0.018	29.975	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	500	HOH	0	-0.012	-0.006	30.858	0.000	0.000	0.000	0.000	0.000	0.000
453	A	501	HOH	0	0.032	0.024	8.481	0.004	0.004	0.000	0.000	0.000	0.000
454	C	201	HOH	0	-0.010	-0.014	26.222	-0.001	-0.001	0.000	0.000	0.000	0.000
455	C	202	HOH	0	0.012	0.005	42.098	-0.001	-0.001	0.000	0.000	0.000	0.000
456	C	203	HOH	0	-0.022	-0.022	35.082	0.000	0.000	0.000	0.000	0.000	0.000
457	C	204	HOH	0	-0.017	-0.014	40.604	0.000	0.000	0.000	0.000	0.000	0.000
458	C	205	HOH	0	-0.005	-0.002	28.979	0.002	0.002	0.000	0.000	0.000	0.000
459	C	206	HOH	0	-0.032	-0.025	38.781	0.001	0.001	0.000	0.000	0.000	0.000
460	C	207	HOH	0	-0.024	-0.029	15.438	0.010	0.010	0.000	0.000	0.000	0.000
461	C	208	HOH	0	-0.028	-0.037	31.253	0.001	0.001	0.000	0.000	0.000	0.000
462	C	209	HOH	0	0.006	0.003	29.405	0.001	0.001	0.000	0.000	0.000	0.000
463	C	210	HOH	0	-0.027	-0.018	46.010	0.001	0.001	0.000	0.000	0.000	0.000
464	C	211	HOH	0	-0.002	-0.016	20.957	-0.007	-0.007	0.000	0.000	0.000	0.000
465	C	212	HOH	0	0.029	0.011	30.029	0.004	0.004	0.000	0.000	0.000	0.000
466	C	213	HOH	0	-0.019	-0.019	14.512	0.004	0.004	0.000	0.000	0.000	0.000
467	C	214	HOH	0	-0.004	-0.017	38.181	-0.001	-0.001	0.000	0.000	0.000	0.000
468	C	215	HOH	0	0.001	-0.019	36.202	0.000	0.000	0.000	0.000	0.000	0.000
469	C	216	HOH	0	-0.025	-0.029	29.034	-0.001	-0.001	0.000	0.000	0.000	0.000
470	C	217	HOH	0	-0.016	-0.012	25.459	0.001	0.001	0.000	0.000	0.000	0.000
471	C	218	HOH	0	-0.020	-0.007	38.639	0.001	0.001	0.000	0.000	0.000	0.000
472	C	219	HOH	0	-0.001	0.004	33.665	0.001	0.001	0.000	0.000	0.000	0.000
473	C	220	HOH	0	-0.003	-0.004	32.534	-0.001	-0.001	0.000	0.000	0.000	0.000
474	C	221	HOH	0	-0.003	-0.008	35.375	0.000	0.000	0.000	0.000	0.000	0.000
475	C	222	HOH	0	-0.019	-0.028	30.058	0.002	0.002	0.000	0.000	0.000	0.000
476	C	223	HOH	0	-0.024	-0.018	32.370	0.002	0.002	0.000	0.000	0.000	0.000
477	C	224	HOH	0	-0.033	-0.023	24.339	0.004	0.004	0.000	0.000	0.000	0.000
478	C	225	HOH	0	-0.030	-0.013	37.605	0.000	0.000	0.000	0.000	0.000	0.000
479	C	226	HOH	0	-0.006	-0.011	34.502	-0.002	-0.002	0.000	0.000	0.000	0.000
480	C	227	HOH	0	-0.050	-0.049	36.317	0.001	0.001	0.000	0.000	0.000	0.000
481	C	228	HOH	0	0.014	0.013	31.794	0.003	0.003	0.000	0.000	0.000	0.000
482	C	229	HOH	0	0.010	0.008	44.022	0.000	0.000	0.000	0.000	0.000	0.000
483	C	230	HOH	0	-0.011	-0.015	38.948	0.000	0.000	0.000	0.000	0.000	0.000
484	C	231	HOH	0	-0.012	-0.014	40.934	0.000	0.000	0.000	0.000	0.000	0.000
485	C	232	HOH	0	0.016	0.003	20.213	-0.009	-0.009	0.000	0.000	0.000	0.000
486	C	233	HOH	0	-0.003	-0.002	36.488	-0.002	-0.002	0.000	0.000	0.000	0.000
487	C	234	HOH	0	0.006	0.001	34.290	0.000	0.000	0.000	0.000	0.000	0.000
488	C	235	HOH	0	0.003	0.003	33.465	0.000	0.000	0.000	0.000	0.000	0.000
489	C	236	HOH	0	-0.015	-0.014	51.030	0.000	0.000	0.000	0.000	0.000	0.000
490	C	237	HOH	0	0.011	0.007	43.531	0.000	0.000	0.000	0.000	0.000	0.000
491	C	238	HOH	0	0.012	0.000	31.889	-0.002	-0.002	0.000	0.000	0.000	0.000
492	C	239	HOH	0	0.013	0.010	31.789	0.001	0.001	0.000	0.000	0.000	0.000
493	C	240	HOH	0	0.037	0.020	23.498	-0.005	-0.005	0.000	0.000	0.000	0.000
494	C	241	HOH	0	-0.035	-0.032	36.001	0.002	0.002	0.000	0.000	0.000	0.000
495	C	242	HOH	0	0.010	0.001	26.956	-0.003	-0.003	0.000	0.000	0.000	0.000
496	C	243	HOH	0	-0.010	-0.015	44.353	0.000	0.000	0.000	0.000	0.000	0.000
497	C	244	HOH	0	-0.004	-0.004	39.680	0.001	0.001	0.000	0.000	0.000	0.000
498	C	245	HOH	0	-0.010	-0.013	32.853	0.002	0.002	0.000	0.000	0.000	0.000
499	C	246	HOH	0	0.023	0.005	15.547	0.015	0.015	0.000	0.000	0.000	0.000
500	C	247	HOH	0	0.029	0.026	37.506	0.000	0.000	0.000	0.000	0.000	0.000
501	C	248	HOH	0	0.020	0.016	32.542	0.001	0.001	0.000	0.000	0.000	0.000
502	C	249	HOH	0	0.028	0.013	30.077	0.003	0.003	0.000	0.000	0.000	0.000
503	C	250	HOH	0	-0.006	-0.003	41.678	0.001	0.001	0.000	0.000	0.000	0.000
504	C	251	HOH	0	-0.009	-0.007	40.750	0.000	0.000	0.000	0.000	0.000	0.000
505	C	252	HOH	0	-0.029	-0.028	17.708	0.008	0.008	0.000	0.000	0.000	0.000
506	C	253	HOH	0	-0.018	-0.009	17.374	-0.013	-0.013	0.000	0.000	0.000	0.000
507	C	254	HOH	0	0.020	0.020	27.268	-0.001	-0.001	0.000	0.000	0.000	0.000
508	C	255	HOH	0	-0.021	-0.024	27.086	0.002	0.002	0.000	0.000	0.000	0.000
509	C	256	HOH	0	0.032	0.021	28.399	0.000	0.000	0.000	0.000	0.000	0.000
510	C	257	HOH	0	-0.040	-0.033	27.419	0.005	0.005	0.000	0.000	0.000	0.000
511	C	258	HOH	0	0.014	-0.008	40.491	-0.001	-0.001	0.000	0.000	0.000	0.000
512	C	259	HOH	0	-0.035	-0.034	17.348	-0.016	-0.016	0.000	0.000	0.000	0.000
513	C	260	HOH	0	-0.035	-0.030	49.668	0.000	0.000	0.000	0.000	0.000	0.000
514	C	261	HOH	0	0.036	0.024	15.981	0.001	0.001	0.000	0.000	0.000	0.000
515	C	262	HOH	0	-0.021	-0.031	31.736	0.002	0.002	0.000	0.000	0.000	0.000
516	C	263	HOH	0	0.028	0.011	25.286	-0.004	-0.004	0.000	0.000	0.000	0.000
517	C	264	HOH	0	-0.019	-0.022	30.865	0.001	0.001	0.000	0.000	0.000	0.000
518	C	265	HOH	0	-0.016	-0.016	39.560	0.001	0.001	0.000	0.000	0.000	0.000
519	C	266	HOH	0	-0.006	-0.013	24.814	0.002	0.002	0.000	0.000	0.000	0.000
520	C	267	HOH	0	0.049	0.024	21.699	-0.002	-0.002	0.000	0.000	0.000	0.000
521	C	268	HOH	0	-0.003	-0.016	38.677	0.001	0.001	0.000	0.000	0.000	0.000
522	C	269	HOH	0	-0.050	-0.040	44.879	0.001	0.001	0.000	0.000	0.000	0.000
523	C	270	HOH	0	0.062	0.038	39.037	-0.002	-0.002	0.000	0.000	0.000	0.000
524	C	271	HOH	0	-0.002	-0.010	31.215	0.000	0.000	0.000	0.000	0.000	0.000
525	C	272	HOH	0	0.018	0.010	41.695	0.000	0.000	0.000	0.000	0.000	0.000
526	C	273	HOH	0	-0.019	-0.012	46.491	-0.001	-0.001	0.000	0.000	0.000	0.000
527	C	274	HOH	0	-0.022	-0.017	34.637	0.001	0.001	0.000	0.000	0.000	0.000
528	C	275	HOH	0	-0.011	-0.022	14.736	-0.003	-0.003	0.000	0.000	0.000	0.000
529	C	276	HOH	0	-0.044	-0.034	27.355	0.001	0.001	0.000	0.000	0.000	0.000
530	C	277	HOH	0	-0.015	-0.023	40.564	0.000	0.000	0.000	0.000	0.000	0.000
531	C	278	HOH	0	0.015	0.003	22.195	0.002	0.002	0.000	0.000	0.000	0.000
532	C	279	HOH	0	-0.068	-0.043	29.772	0.001	0.001	0.000	0.000	0.000	0.000
533	C	280	HOH	0	-0.009	-0.019	26.982	-0.002	-0.002	0.000	0.000	0.000	0.000
534	C	281	HOH	0	0.007	0.000	38.635	0.000	0.000	0.000	0.000	0.000	0.000
535	C	282	HOH	0	-0.012	-0.009	22.593	0.005	0.005	0.000	0.000	0.000	0.000
536	C	283	HOH	0	-0.017	-0.025	40.018	0.001	0.001	0.000	0.000	0.000	0.000
537	C	284	HOH	0	0.006	-0.009	20.277	-0.002	-0.002	0.000	0.000	0.000	0.000
538	C	285	HOH	0	-0.022	-0.014	27.672	0.000	0.000	0.000	0.000	0.000	0.000
539	C	286	HOH	0	0.015	0.005	47.643	0.000	0.000	0.000	0.000	0.000	0.000
540	C	287	HOH	0	-0.035	-0.029	28.473	0.002	0.002	0.000	0.000	0.000	0.000
541	C	288	HOH	0	-0.010	-0.016	20.611	0.002	0.002	0.000	0.000	0.000	0.000
542	C	289	HOH	0	0.015	0.009	33.518	-0.002	-0.002	0.000	0.000	0.000	0.000
543	C	290	HOH	0	-0.034	-0.028	45.490	0.000	0.000	0.000	0.000	0.000	0.000
544	C	291	HOH	0	0.028	0.016	20.791	-0.003	-0.003	0.000	0.000	0.000	0.000
545	C	292	HOH	0	-0.001	0.000	25.303	-0.006	-0.006	0.000	0.000	0.000	0.000
546	C	293	HOH	0	-0.014	-0.025	33.571	0.002	0.002	0.000	0.000	0.000	0.000
547	C	294	HOH	0	-0.004	-0.005	35.950	0.001	0.001	0.000	0.000	0.000	0.000
548	C	295	HOH	0	-0.029	-0.028	21.258	-0.002	-0.002	0.000	0.000	0.000	0.000
549	C	296	HOH	0	-0.061	-0.053	45.881	-0.001	-0.001	0.000	0.000	0.000	0.000
550	C	297	HOH	0	-0.003	-0.002	37.057	-0.002	-0.002	0.000	0.000	0.000	0.000
551	C	298	HOH	0	-0.020	-0.030	28.816	-0.002	-0.002	0.000	0.000	0.000	0.000
552	C	299	HOH	0	0.031	0.018	45.368	0.001	0.001	0.000	0.000	0.000	0.000
553	C	300	HOH	0	0.013	0.009	27.224	-0.002	-0.002	0.000	0.000	0.000	0.000
554	C	301	HOH	0	-0.006	-0.007	17.028	0.002	0.002	0.000	0.000	0.000	0.000
555	C	302	HOH	0	-0.057	-0.038	23.441	0.001	0.001	0.000	0.000	0.000	0.000
556	C	303	HOH	0	-0.018	-0.010	32.160	0.002	0.002	0.000	0.000	0.000	0.000
557	C	304	HOH	0	-0.011	-0.011	36.718	0.002	0.002	0.000	0.000	0.000	0.000
558	C	305	HOH	0	-0.001	0.000	40.629	0.000	0.000	0.000	0.000	0.000	0.000
559	C	306	HOH	0	0.016	0.006	31.832	-0.001	-0.001	0.000	0.000	0.000	0.000
560	C	307	HOH	0	-0.028	-0.029	17.393	-0.001	-0.001	0.000	0.000	0.000	0.000
561	C	308	HOH	0	-0.038	-0.032	44.543	0.000	0.000	0.000	0.000	0.000	0.000
562	C	309	HOH	0	0.006	-0.002	38.979	-0.001	-0.001	0.000	0.000	0.000	0.000
563	C	310	HOH	0	-0.007	-0.019	31.744	0.001	0.001	0.000	0.000	0.000	0.000
564	C	311	HOH	0	0.005	-0.004	43.254	-0.001	-0.001	0.000	0.000	0.000	0.000
565	C	312	HOH	0	0.028	0.013	44.437	-0.001	-0.001	0.000	0.000	0.000	0.000
566	C	313	HOH	0	-0.017	-0.019	36.082	0.001	0.001	0.000	0.000	0.000	0.000
567	C	314	HOH	0	-0.054	-0.043	28.656	0.003	0.003	0.000	0.000	0.000	0.000
568	C	315	HOH	0	-0.017	-0.022	33.134	-0.002	-0.002	0.000	0.000	0.000	0.000
569	C	316	HOH	0	-0.025	-0.019	51.097	0.000	0.000	0.000	0.000	0.000	0.000
570	C	317	HOH	0	-0.001	0.000	22.536	-0.003	-0.003	0.000	0.000	0.000	0.000
571	C	318	HOH	0	-0.034	-0.023	55.668	0.000	0.000	0.000	0.000	0.000	0.000
572	C	319	HOH	0	-0.035	-0.025	22.173	0.008	0.008	0.000	0.000	0.000	0.000
573	C	320	HOH	0	0.027	0.020	40.598	-0.001	-0.001	0.000	0.000	0.000	0.000
574	C	321	HOH	0	-0.024	-0.023	31.184	0.000	0.000	0.000	0.000	0.000	0.000
575	C	322	HOH	0	0.004	0.001	43.791	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:ACE )