FMO DATABASE

FMODB ID: XQK7Y

Calculation Name: 3VMV-A-Xray41

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VMV

Chain ID: A

ChEMBL ID:

UniProt ID: D0VP31

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	555
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-6303416.190636
FMO2-HF: Nuclear repulsion	6159967.979193
FMO2-HF: Total energy	-143448.211442
FMO2-MP2: Total energy	-143864.601685

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
0.267	1.472	-0.02	-0.601	-0.583	-0.001

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.006

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	4	PRO	0	-0.042	0.011	3.799	0.656	1.748	-0.020	-0.531	-0.540	-0.001
4	A	5	GLN	0	0.060	0.010	7.345	0.065	0.065	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.025	0.000	9.366	-0.028	-0.028	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.008	-0.029	12.238	-0.058	-0.058	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.009	0.032	11.104	0.003	0.003	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.043	-0.011	8.844	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	10	MET	0	-0.018	0.002	10.231	0.047	0.047	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.022	-0.023	13.603	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.041	0.031	13.651	0.007	0.007	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.019	0.019	9.699	-0.065	-0.065	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.008	-0.020	8.506	0.211	0.211	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.014	-0.010	6.276	-0.645	-0.645	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.028	0.019	8.051	0.079	0.079	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.020	-0.003	11.115	0.065	0.065	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.002	0.017	7.968	0.103	0.103	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.010	-0.010	9.912	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.015	-0.003	11.934	0.017	0.017	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.861	0.942	15.358	0.127	0.127	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.003	0.005	14.833	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.839	-0.888	17.466	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.002	-0.005	17.573	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.025	-0.003	21.256	0.006	0.006	0.000	0.000	0.000	0.000
25	A	26	SER	0	0.014	0.021	22.878	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.018	0.024	25.509	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.105	0.034	26.361	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.010	-0.003	27.466	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.019	-0.005	25.852	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.047	0.025	21.973	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.037	0.022	24.338	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.024	-0.025	26.728	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.025	0.009	21.847	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.026	0.025	21.882	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.777	-0.898	23.974	-0.109	-0.109	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.049	-0.040	26.880	0.005	0.005	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.856	0.925	17.953	0.221	0.221	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.008	0.048	24.766	0.004	0.004	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.931	0.972	26.106	0.086	0.086	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.021	0.000	25.439	0.009	0.009	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.022	-0.026	28.026	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.034	0.000	21.529	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.049	0.033	22.750	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.738	-0.850	19.283	-0.202	-0.202	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.869	-0.903	18.074	-0.150	-0.150	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.013	0.020	13.407	0.007	0.007	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.013	0.004	15.577	0.040	0.040	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.002	0.014	12.694	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.008	-0.010	14.965	0.042	0.042	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.005	-0.021	11.382	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.011	-0.008	17.324	0.015	0.015	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.015	0.003	19.739	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.039	0.013	22.047	0.011	0.011	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.011	0.027	24.265	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.034	0.005	23.745	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.031	0.013	26.891	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	GLN	0	0.056	0.000	30.143	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.006	0.011	32.747	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.048	-0.022	29.311	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.018	-0.014	29.264	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.025	0.007	30.033	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.007	-0.008	30.778	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.032	0.013	31.787	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.008	0.010	27.493	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.031	-0.002	23.131	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.616	-0.745	24.872	-0.132	-0.132	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.000	-0.004	19.723	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.856	0.925	23.161	0.105	0.105	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.036	-0.010	25.467	0.016	0.016	0.000	0.000	0.000	0.000
70	A	71	HIS	0	0.108	0.025	26.583	0.016	0.016	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.829	0.911	29.604	0.087	0.087	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.023	0.009	30.459	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.964	0.971	28.213	0.099	0.099	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.010	0.005	28.405	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.081	-0.027	27.623	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.753	-0.853	22.310	-0.206	-0.206	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.086	-0.017	20.767	0.012	0.012	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.888	0.942	17.569	0.195	0.195	0.000	0.000	0.000	0.000
79	A	80	ASN	0	0.007	0.014	14.147	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.045	0.020	14.862	0.042	0.042	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.011	-0.015	10.322	-0.088	-0.088	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.013	0.010	13.426	0.061	0.061	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.004	-0.007	10.316	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.030	0.030	14.269	0.033	0.033	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.017	0.002	15.296	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.026	0.020	16.586	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	THR	0	0.002	-0.014	17.915	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.045	-0.032	20.465	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.017	0.025	19.437	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.776	-0.853	20.503	-0.058	-0.058	0.000	0.000	0.000	0.000
91	A	92	PHE	0	-0.026	-0.013	20.185	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.753	-0.874	24.946	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.043	0.028	28.393	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.069	-0.003	26.772	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.032	0.021	25.077	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.028	-0.011	19.755	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.738	0.841	23.501	0.110	0.110	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.048	-0.025	17.837	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.012	-0.024	22.323	0.006	0.006	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.037	0.029	23.687	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.004	-0.005	19.675	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	HIS	0	0.041	0.030	17.623	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.054	0.033	11.417	-0.135	-0.135	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.037	-0.010	13.892	0.009	0.009	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.031	-0.014	7.840	-0.079	-0.079	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.013	0.013	12.036	0.078	0.078	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.048	0.002	7.229	0.010	0.010	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.062	0.033	12.723	0.047	0.047	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.017	0.011	14.598	0.028	0.028	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.037	0.006	18.042	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.076	-0.020	20.142	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	HIS	1	0.774	0.843	23.450	0.059	0.059	0.000	0.000	0.000	0.000
113	A	114	HIS	0	0.015	0.025	26.834	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.027	-0.001	26.761	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.830	0.913	30.044	0.052	0.052	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.924	-0.977	33.399	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.004	-0.003	31.468	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.844	-0.918	28.696	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.001	0.012	31.251	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.022	-0.040	25.540	0.005	0.005	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.014	0.017	23.179	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.022	-0.019	18.287	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.672	-0.743	22.480	-0.121	-0.121	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.027	-0.014	19.456	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.027	-0.018	22.494	0.009	0.009	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.777	-0.845	24.368	-0.140	-0.140	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.736	-0.834	24.681	-0.148	-0.148	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.000	0.016	19.920	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.846	0.927	18.227	0.224	0.224	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.008	0.007	12.741	0.067	0.067	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.050	0.037	13.963	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	133	TRP	0	-0.073	-0.050	5.140	-0.110	-0.110	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.028	0.015	11.950	0.010	0.010	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.706	-0.832	9.398	-0.355	-0.355	0.000	0.000	0.000	0.000
135	A	136	HIS	1	0.812	0.896	10.004	0.131	0.131	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.026	0.023	13.493	0.032	0.032	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.785	-0.874	16.725	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.007	0.001	17.996	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.015	-0.011	23.076	0.004	0.004	0.000	0.000	0.000	0.000
140	A	141	SER	0	0.021	-0.022	26.739	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.862	-0.904	30.358	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.029	0.021	33.085	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.062	0.024	34.732	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.046	0.006	37.491	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.057	-0.039	38.152	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.017	0.020	40.006	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.787	-0.849	40.349	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.028	-0.020	36.725	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.767	-0.867	35.728	-0.059	-0.059	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.063	0.001	36.199	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	TYR	0	0.027	0.025	31.717	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.732	-0.848	31.219	-0.080	-0.080	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.035	0.031	28.192	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.058	-0.012	24.076	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.038	0.003	19.798	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.748	-0.836	22.986	-0.106	-0.106	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.043	-0.010	19.223	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.836	0.889	24.223	0.123	0.123	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.827	0.890	25.922	0.091	0.091	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.009	0.006	26.134	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.000	0.032	21.492	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.771	-0.859	20.123	-0.183	-0.183	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.007	0.004	15.454	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.044	0.022	15.327	-0.062	-0.062	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.066	-0.049	11.354	0.053	0.053	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.030	0.033	13.571	-0.042	-0.042	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.002	-0.024	10.922	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	169	TRP	0	-0.024	-0.020	10.398	0.020	0.020	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.003	0.012	14.203	0.012	0.012	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.831	0.910	16.937	0.037	0.037	0.000	0.000	0.000	0.000
171	A	172	PHE	0	-0.007	0.001	19.137	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.662	-0.810	23.312	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.011	0.011	26.643	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	HIS	0	0.027	0.044	28.756	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	TRP	0	-0.013	0.001	30.729	0.002	0.002	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.756	0.881	31.415	0.067	0.067	0.000	0.000	0.000	0.000
177	A	178	THR	0	0.012	0.003	25.346	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	179	MET	0	-0.050	-0.013	22.490	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.029	0.024	25.983	0.008	0.008	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.010	-0.007	23.681	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.056	0.018	26.256	0.007	0.007	0.000	0.000	0.000	0.000
182	A	183	HIS	0	0.042	0.045	29.049	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.004	-0.004	31.760	0.008	0.008	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.712	-0.817	33.844	-0.072	-0.072	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.032	-0.018	34.618	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.083	0.020	32.895	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.073	-0.045	31.752	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.004	0.007	30.761	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.012	0.005	28.848	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.002	0.013	23.680	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.722	-0.863	23.132	-0.136	-0.136	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.740	0.879	18.947	0.157	0.157	0.000	0.000	0.000	0.000
193	A	194	ILE	0	0.037	0.027	18.234	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.020	-0.016	14.259	0.031	0.031	0.000	0.000	0.000	0.000
195	A	196	TYR	0	0.054	0.022	16.332	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	197	HIS	0	0.012	0.011	10.871	0.090	0.090	0.000	0.000	0.000	0.000
197	A	198	HIS	1	0.794	0.871	14.024	0.028	0.028	0.000	0.000	0.000	0.000
198	A	199	ASN	0	0.025	0.016	16.328	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.035	-0.039	18.348	0.015	0.015	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.023	-0.015	20.783	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	202	ASN	0	0.060	0.016	24.467	0.009	0.009	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.015	0.018	27.399	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.007	0.010	26.172	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	ASN	0	0.013	0.016	30.808	0.008	0.008	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.018	-0.026	32.133	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.819	0.922	29.317	0.076	0.076	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.001	0.024	25.233	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	209	PRO	0	0.036	-0.009	23.676	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.009	-0.005	26.531	0.007	0.007	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.049	-0.032	25.632	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.831	0.898	28.581	0.088	0.088	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.017	-0.009	29.076	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.028	-0.020	24.532	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.723	-0.797	23.512	-0.106	-0.106	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.002	-0.011	21.358	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	217	HIS	1	0.755	0.868	16.970	0.151	0.151	0.000	0.000	0.000	0.000
217	A	218	MET	0	0.001	0.012	19.117	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.018	0.009	13.307	0.016	0.016	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.037	-0.033	17.081	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.009	0.009	18.706	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.050	-0.036	20.574	0.011	0.011	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.003	0.003	23.327	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.908	0.954	26.259	0.023	0.023	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.742	-0.826	29.010	-0.024	-0.024	0.000	0.000	0.000	0.000
225	A	226	ILE	0	-0.034	-0.006	27.742	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.006	0.008	32.221	0.005	0.005	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.764	-0.832	35.048	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	229	THR	0	-0.008	-0.020	34.012	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.022	0.013	28.599	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	231	ILE	0	-0.041	-0.002	26.132	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.002	-0.006	29.131	0.007	0.007	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.016	-0.004	30.140	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.833	0.866	31.365	0.073	0.073	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.035	-0.031	32.549	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.019	0.000	33.234	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.023	0.035	28.531	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.800	0.892	26.581	0.104	0.104	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.031	0.020	24.125	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	240	PHE	0	-0.058	-0.024	21.369	0.010	0.010	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.002	-0.004	22.830	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.724	-0.831	19.947	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.043	-0.026	21.219	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	244	ASN	0	-0.001	-0.001	21.991	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	245	TYR	0	0.023	0.010	23.790	0.009	0.009	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.005	0.001	25.991	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.774	-0.840	28.790	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	248	ASN	0	-0.011	-0.010	31.296	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	249	VAL	0	-0.031	-0.014	29.716	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.017	0.003	33.039	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	SER	0	0.016	-0.012	35.645	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	GLY	0	-0.008	-0.003	39.045	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.033	-0.014	40.796	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	ALA	0	-0.002	-0.005	41.919	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	255	ASP	-1	-0.733	-0.876	40.521	-0.042	-0.042	0.000	0.000	0.000	0.000
255	A	256	PRO	0	-0.054	-0.019	42.609	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.023	-0.005	42.372	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	THR	0	-0.008	-0.019	39.703	0.002	0.002	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.013	0.018	42.945	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	PHE	0	-0.039	-0.011	36.847	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	ILE	0	-0.004	-0.002	39.341	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.827	0.909	37.726	0.035	0.035	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.049	0.018	35.379	0.003	0.003	0.000	0.000	0.000	0.000
263	A	264	PRO	0	-0.024	0.000	30.488	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	265	VAL	0	0.004	-0.008	29.772	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.054	0.025	31.850	0.006	0.006	0.000	0.000	0.000	0.000
266	A	267	TRP	0	-0.017	0.010	33.654	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.001	-0.007	33.722	0.005	0.005	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.090	-0.041	34.778	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.066	0.034	38.474	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	SER	0	-0.029	-0.013	36.443	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	272	PRO	0	-0.027	0.003	38.764	0.003	0.003	0.000	0.000	0.000	0.000
272	A	273	SER	0	0.022	0.004	38.617	0.002	0.002	0.000	0.000	0.000	0.000
273	A	274	THR	0	0.044	0.021	35.836	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.000	0.041	32.545	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.043	-0.020	31.126	0.006	0.006	0.000	0.000	0.000	0.000
276	A	277	TRP	0	0.062	0.025	28.988	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	278	ASN	0	-0.056	-0.025	26.485	0.013	0.013	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.008	0.006	27.080	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.907	0.936	24.489	0.024	0.024	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.022	0.004	25.695	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	282	ASN	0	0.014	0.006	25.813	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.012	0.017	27.500	0.004	0.004	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.022	0.008	29.315	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	VAL	0	0.000	0.001	31.527	0.003	0.003	0.000	0.000	0.000	0.000
285	A	286	ASN	0	0.009	0.001	33.864	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	287	THR	0	0.033	0.025	32.276	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	288	PRO	0	0.003	0.021	35.386	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	ASN	0	-0.011	-0.031	34.567	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	SER	0	-0.017	-0.008	36.369	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	HIS	0	-0.005	0.026	37.161	0.003	0.003	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.030	0.001	33.132	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	293	ASN	0	0.041	0.023	36.041	0.004	0.004	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.041	0.028	31.005	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.001	0.018	32.789	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	THR	0	0.017	-0.002	28.954	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	297	ASN	0	0.003	-0.008	29.662	0.004	0.004	0.000	0.000	0.000	0.000
297	A	298	PHE	0	-0.018	-0.008	22.133	0.003	0.003	0.000	0.000	0.000	0.000
298	A	299	THR	0	0.039	0.031	21.562	0.006	0.006	0.000	0.000	0.000	0.000
299	A	300	PRO	0	0.020	0.040	18.286	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	301	PRO	0	0.000	0.013	18.608	0.014	0.014	0.000	0.000	0.000	0.000
301	A	302	TYR	0	0.038	0.040	13.746	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	303	SER	0	0.016	0.004	12.646	0.045	0.045	0.000	0.000	0.000	0.000
303	A	304	TYR	0	-0.068	-0.043	12.069	-0.060	-0.060	0.000	0.000	0.000	0.000
304	A	305	GLN	0	-0.042	-0.011	11.614	0.047	0.047	0.000	0.000	0.000	0.000
305	A	306	VAL	0	0.001	0.000	13.778	-0.022	-0.022	0.000	0.000	0.000	0.000
306	A	307	GLN	0	0.033	0.020	16.171	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	SER	0	0.040	0.033	18.611	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.085	0.029	21.552	0.001	0.001	0.000	0.000	0.000	0.000
309	A	310	THR	0	0.021	0.003	23.452	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	311	GLN	0	0.016	0.023	20.137	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	ALA	0	0.024	0.021	18.870	0.007	0.007	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.876	0.945	19.826	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	314	SER	0	-0.050	-0.019	21.540	0.003	0.003	0.000	0.000	0.000	0.000
314	A	315	SER	0	0.005	-0.008	16.173	0.014	0.014	0.000	0.000	0.000	0.000
315	A	316	VAL	0	0.000	0.003	17.387	0.002	0.002	0.000	0.000	0.000	0.000
316	A	317	GLU	-1	-0.751	-0.840	18.650	0.013	0.013	0.000	0.000	0.000	0.000
317	A	318	GLN	0	-0.054	-0.028	18.664	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	319	HIS	0	0.003	0.005	14.003	0.009	0.009	0.000	0.000	0.000	0.000
319	A	320	SER	0	-0.064	-0.039	14.590	-0.014	-0.014	0.000	0.000	0.000	0.000
320	A	321	GLY	0	0.029	0.022	16.154	0.017	0.017	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.008	0.000	15.444	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	323	GLY	0	0.004	0.006	16.429	0.016	0.016	0.000	0.000	0.000	0.000
323	A	324	VAL	0	-0.111	-0.043	12.714	0.024	0.024	0.000	0.000	0.000	0.000
324	A	325	ILE	0	-0.090	-0.054	9.157	0.036	0.036	0.000	0.000	0.000	0.000
325	A	326	ASN	-1	-0.888	-0.922	10.478	0.095	0.095	0.000	0.000	0.000	0.000
326	A	401	SO4	-2	-1.819	-1.885	33.088	-0.176	-0.176	0.000	0.000	0.000	0.000
327	A	402	SO4	-2	-1.696	-1.807	35.799	-0.127	-0.127	0.000	0.000	0.000	0.000
328	A	502	HOH	0	0.015	0.001	32.717	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	503	HOH	0	0.008	-0.005	35.049	0.000	0.000	0.000	0.000	0.000	0.000
330	A	504	HOH	0	0.004	-0.007	35.493	0.001	0.001	0.000	0.000	0.000	0.000
331	A	505	HOH	0	-0.009	-0.009	27.709	0.000	0.000	0.000	0.000	0.000	0.000
332	A	506	HOH	0	-0.014	-0.022	22.945	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	507	HOH	0	0.018	0.013	28.834	0.001	0.001	0.000	0.000	0.000	0.000
334	A	508	HOH	0	-0.037	-0.023	28.322	0.003	0.003	0.000	0.000	0.000	0.000
335	A	509	HOH	0	0.006	-0.002	28.029	0.003	0.003	0.000	0.000	0.000	0.000
336	A	510	HOH	0	-0.010	-0.016	35.512	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	511	HOH	0	0.039	0.037	8.347	0.030	0.030	0.000	0.000	0.000	0.000
338	A	512	HOH	0	-0.008	-0.007	25.239	0.002	0.002	0.000	0.000	0.000	0.000
339	A	513	HOH	0	0.013	0.002	32.348	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	514	HOH	0	-0.002	-0.006	32.662	0.000	0.000	0.000	0.000	0.000	0.000
341	A	515	HOH	0	0.014	-0.008	31.454	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	516	HOH	0	-0.019	-0.020	13.866	0.010	0.010	0.000	0.000	0.000	0.000
343	A	517	HOH	0	0.036	0.016	34.281	0.002	0.002	0.000	0.000	0.000	0.000
344	A	518	HOH	0	0.019	-0.012	29.884	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	519	HOH	0	0.009	0.005	32.216	0.001	0.001	0.000	0.000	0.000	0.000
346	A	520	HOH	0	0.011	0.015	40.660	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	521	HOH	0	0.006	-0.016	29.598	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	522	HOH	0	-0.019	-0.009	30.070	0.001	0.001	0.000	0.000	0.000	0.000
349	A	523	HOH	0	-0.012	-0.020	31.596	0.000	0.000	0.000	0.000	0.000	0.000
350	A	524	HOH	0	-0.021	-0.015	23.501	0.000	0.000	0.000	0.000	0.000	0.000
351	A	525	HOH	0	-0.003	-0.019	28.677	0.003	0.003	0.000	0.000	0.000	0.000
352	A	526	HOH	0	-0.008	-0.015	37.950	0.001	0.001	0.000	0.000	0.000	0.000
353	A	527	HOH	0	-0.020	-0.024	17.995	0.002	0.002	0.000	0.000	0.000	0.000
354	A	528	HOH	0	-0.028	-0.011	18.087	0.003	0.003	0.000	0.000	0.000	0.000
355	A	529	HOH	0	-0.006	0.003	22.864	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	530	HOH	0	-0.008	-0.008	31.573	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	531	HOH	0	-0.033	-0.026	7.274	0.067	0.067	0.000	0.000	0.000	0.000
358	A	532	HOH	0	0.012	0.019	21.937	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	533	HOH	0	0.032	0.026	33.771	0.001	0.001	0.000	0.000	0.000	0.000
360	A	534	HOH	0	0.027	0.039	29.708	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	535	HOH	0	0.007	-0.001	38.001	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	536	HOH	0	-0.033	-0.023	25.507	0.004	0.004	0.000	0.000	0.000	0.000
363	A	537	HOH	0	-0.033	-0.028	34.602	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	538	HOH	0	-0.015	-0.008	25.187	0.003	0.003	0.000	0.000	0.000	0.000
365	A	539	HOH	0	0.025	0.016	23.464	0.004	0.004	0.000	0.000	0.000	0.000
366	A	540	HOH	0	0.024	0.007	33.628	0.000	0.000	0.000	0.000	0.000	0.000
367	A	541	HOH	0	0.000	-0.004	27.107	0.004	0.004	0.000	0.000	0.000	0.000
368	A	542	HOH	0	-0.004	-0.023	21.526	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	543	HOH	0	0.017	0.010	35.230	0.001	0.001	0.000	0.000	0.000	0.000
370	A	544	HOH	0	-0.035	-0.034	18.147	0.007	0.007	0.000	0.000	0.000	0.000
371	A	547	HOH	0	0.027	0.016	8.181	0.094	0.094	0.000	0.000	0.000	0.000
372	A	548	HOH	0	0.004	0.004	36.149	0.000	0.000	0.000	0.000	0.000	0.000
373	A	549	HOH	0	-0.035	-0.027	35.894	0.000	0.000	0.000	0.000	0.000	0.000
374	A	550	HOH	0	0.037	0.023	39.671	0.000	0.000	0.000	0.000	0.000	0.000
375	A	551	HOH	0	-0.001	0.008	6.523	-0.044	-0.044	0.000	0.000	0.000	0.000
376	A	552	HOH	0	0.006	0.003	12.997	0.014	0.014	0.000	0.000	0.000	0.000
377	A	553	HOH	0	-0.008	-0.007	30.490	0.000	0.000	0.000	0.000	0.000	0.000
378	A	554	HOH	0	0.009	0.037	29.075	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	555	HOH	0	-0.004	-0.007	41.624	0.001	0.001	0.000	0.000	0.000	0.000
380	A	557	HOH	0	-0.041	-0.033	35.942	0.001	0.001	0.000	0.000	0.000	0.000
381	A	558	HOH	0	-0.019	-0.022	35.164	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	559	HOH	0	-0.021	-0.019	30.557	0.001	0.001	0.000	0.000	0.000	0.000
383	A	561	HOH	0	-0.047	-0.032	24.249	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	562	HOH	0	0.000	0.011	20.293	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	564	HOH	0	-0.013	-0.009	27.292	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	565	HOH	0	-0.016	-0.021	5.501	-0.172	-0.172	0.000	0.000	0.000	0.000
387	A	566	HOH	0	-0.024	-0.018	31.460	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	567	HOH	0	-0.054	-0.037	13.072	0.019	0.019	0.000	0.000	0.000	0.000
389	A	568	HOH	0	-0.042	-0.040	39.984	0.001	0.001	0.000	0.000	0.000	0.000
390	A	569	HOH	0	0.030	0.023	30.997	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	570	HOH	0	-0.037	-0.027	11.175	-0.030	-0.030	0.000	0.000	0.000	0.000
392	A	571	HOH	0	0.006	-0.015	34.441	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	573	HOH	0	0.036	0.023	37.394	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	574	HOH	0	0.046	0.029	37.548	0.001	0.001	0.000	0.000	0.000	0.000
395	A	575	HOH	0	-0.020	-0.022	25.272	0.001	0.001	0.000	0.000	0.000	0.000
396	A	576	HOH	0	-0.015	-0.015	32.821	0.001	0.001	0.000	0.000	0.000	0.000
397	A	578	HOH	0	-0.036	-0.042	24.068	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	580	HOH	0	0.037	0.032	32.122	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	581	HOH	0	-0.055	-0.036	33.170	0.001	0.001	0.000	0.000	0.000	0.000
400	A	583	HOH	0	0.003	-0.021	34.534	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	584	HOH	0	-0.007	-0.023	28.615	0.001	0.001	0.000	0.000	0.000	0.000
402	A	585	HOH	0	0.038	0.021	8.606	-0.036	-0.036	0.000	0.000	0.000	0.000
403	A	586	HOH	0	-0.021	-0.032	13.290	0.008	0.008	0.000	0.000	0.000	0.000
404	A	588	HOH	0	-0.051	-0.031	23.501	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	589	HOH	0	-0.034	-0.028	22.445	0.002	0.002	0.000	0.000	0.000	0.000
406	A	590	HOH	0	-0.043	-0.031	25.053	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	591	HOH	0	0.016	0.011	17.245	-0.017	-0.017	0.000	0.000	0.000	0.000
408	A	593	HOH	0	-0.038	-0.028	29.631	0.002	0.002	0.000	0.000	0.000	0.000
409	A	596	HOH	0	-0.028	-0.037	30.402	0.003	0.003	0.000	0.000	0.000	0.000
410	A	597	HOH	0	-0.065	-0.063	29.142	0.002	0.002	0.000	0.000	0.000	0.000
411	A	598	HOH	0	-0.044	-0.029	28.833	0.003	0.003	0.000	0.000	0.000	0.000
412	A	599	HOH	0	-0.037	-0.036	20.319	0.002	0.002	0.000	0.000	0.000	0.000
413	A	600	HOH	0	-0.080	-0.070	31.330	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	601	HOH	0	-0.034	-0.043	34.654	0.000	0.000	0.000	0.000	0.000	0.000
415	A	602	HOH	0	-0.014	-0.010	18.939	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	603	HOH	0	-0.018	-0.018	37.776	0.000	0.000	0.000	0.000	0.000	0.000
417	A	604	HOH	0	-0.042	-0.033	27.906	0.004	0.004	0.000	0.000	0.000	0.000
418	A	605	HOH	0	-0.034	-0.027	38.028	0.001	0.001	0.000	0.000	0.000	0.000
419	A	606	HOH	0	-0.061	-0.028	30.275	0.001	0.001	0.000	0.000	0.000	0.000
420	A	607	HOH	0	-0.051	-0.035	36.856	0.002	0.002	0.000	0.000	0.000	0.000
421	A	608	HOH	0	-0.031	-0.022	22.819	0.005	0.005	0.000	0.000	0.000	0.000
422	A	609	HOH	0	0.028	0.017	21.673	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	610	HOH	0	0.055	0.031	32.709	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	611	HOH	0	-0.012	-0.027	40.111	0.001	0.001	0.000	0.000	0.000	0.000
425	A	615	HOH	0	0.014	0.015	28.602	0.000	0.000	0.000	0.000	0.000	0.000
426	A	616	HOH	0	-0.021	-0.023	25.713	-0.007	-0.007	0.000	0.000	0.000	0.000
427	A	617	HOH	0	-0.026	-0.012	33.397	0.000	0.000	0.000	0.000	0.000	0.000
428	A	618	HOH	0	-0.026	-0.025	33.623	0.000	0.000	0.000	0.000	0.000	0.000
429	A	620	HOH	0	-0.031	-0.029	25.222	0.000	0.000	0.000	0.000	0.000	0.000
430	A	621	HOH	0	-0.020	-0.020	26.425	0.004	0.004	0.000	0.000	0.000	0.000
431	A	624	HOH	0	-0.005	-0.010	10.432	-0.047	-0.047	0.000	0.000	0.000	0.000
432	A	625	HOH	0	0.001	0.009	14.081	0.012	0.012	0.000	0.000	0.000	0.000
433	A	626	HOH	0	-0.021	-0.012	30.407	0.002	0.002	0.000	0.000	0.000	0.000
434	A	627	HOH	0	0.051	0.043	35.670	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	628	HOH	0	0.007	0.005	41.364	0.000	0.000	0.000	0.000	0.000	0.000
436	A	629	HOH	0	-0.044	-0.022	26.964	0.003	0.003	0.000	0.000	0.000	0.000
437	A	630	HOH	0	-0.041	-0.033	9.784	0.026	0.026	0.000	0.000	0.000	0.000
438	A	631	HOH	0	0.043	0.038	39.366	0.000	0.000	0.000	0.000	0.000	0.000
439	A	633	HOH	0	-0.018	-0.011	34.643	0.002	0.002	0.000	0.000	0.000	0.000
440	A	635	HOH	0	0.015	0.003	30.934	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	637	HOH	0	-0.023	-0.030	38.335	0.000	0.000	0.000	0.000	0.000	0.000
442	A	638	HOH	0	-0.006	0.005	31.101	0.001	0.001	0.000	0.000	0.000	0.000
443	A	640	HOH	0	0.001	-0.011	29.990	0.004	0.004	0.000	0.000	0.000	0.000
444	A	641	HOH	0	0.015	0.015	25.562	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	642	HOH	0	-0.025	-0.010	30.237	0.002	0.002	0.000	0.000	0.000	0.000
446	A	646	HOH	0	-0.040	-0.036	22.323	0.005	0.005	0.000	0.000	0.000	0.000
447	A	647	HOH	0	-0.023	-0.007	27.946	0.005	0.005	0.000	0.000	0.000	0.000
448	A	648	HOH	0	-0.050	-0.032	22.874	0.001	0.001	0.000	0.000	0.000	0.000
449	A	650	HOH	0	-0.033	-0.010	29.095	0.004	0.004	0.000	0.000	0.000	0.000
450	A	651	HOH	0	-0.030	-0.022	19.020	0.003	0.003	0.000	0.000	0.000	0.000
451	A	652	HOH	0	-0.043	-0.027	7.957	0.045	0.045	0.000	0.000	0.000	0.000
452	A	653	HOH	0	0.032	0.029	41.123	0.000	0.000	0.000	0.000	0.000	0.000
453	A	654	HOH	0	0.007	0.009	24.580	0.003	0.003	0.000	0.000	0.000	0.000
454	A	655	HOH	0	0.032	0.032	37.601	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	656	HOH	0	-0.015	-0.012	29.187	0.002	0.002	0.000	0.000	0.000	0.000
456	A	657	HOH	0	-0.042	-0.021	28.658	0.000	0.000	0.000	0.000	0.000	0.000
457	A	658	HOH	0	0.022	0.018	38.100	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	659	HOH	0	-0.058	-0.049	24.289	0.002	0.002	0.000	0.000	0.000	0.000
459	A	661	HOH	0	0.012	-0.005	22.422	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	663	HOH	0	-0.026	-0.017	33.087	0.001	0.001	0.000	0.000	0.000	0.000
461	A	664	HOH	0	-0.003	-0.011	28.659	0.000	0.000	0.000	0.000	0.000	0.000
462	A	665	HOH	0	-0.024	-0.015	32.478	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	666	HOH	0	-0.022	-0.014	15.233	0.023	0.023	0.000	0.000	0.000	0.000
464	A	667	HOH	0	0.013	0.005	41.215	0.000	0.000	0.000	0.000	0.000	0.000
465	A	668	HOH	0	0.022	0.019	29.030	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	669	HOH	0	-0.065	-0.063	30.542	0.001	0.001	0.000	0.000	0.000	0.000
467	A	670	HOH	0	-0.136	-0.112	29.606	0.002	0.002	0.000	0.000	0.000	0.000
468	A	671	HOH	0	-0.007	-0.003	27.952	0.002	0.002	0.000	0.000	0.000	0.000
469	A	672	HOH	0	-0.024	-0.019	39.139	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	673	HOH	0	-0.032	-0.022	19.812	-0.003	-0.003	0.000	0.000	0.000	0.000
471	A	674	HOH	0	-0.036	-0.026	30.487	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	675	HOH	0	0.037	0.026	35.966	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	676	HOH	0	-0.024	-0.012	40.102	0.001	0.001	0.000	0.000	0.000	0.000
474	A	677	HOH	0	-0.054	-0.048	42.272	0.001	0.001	0.000	0.000	0.000	0.000
475	A	679	HOH	0	-0.030	-0.023	32.027	0.001	0.001	0.000	0.000	0.000	0.000
476	A	680	HOH	0	-0.049	-0.033	32.947	0.001	0.001	0.000	0.000	0.000	0.000
477	A	681	HOH	0	-0.009	-0.009	24.705	0.001	0.001	0.000	0.000	0.000	0.000
478	A	683	HOH	0	-0.039	-0.030	35.263	0.000	0.000	0.000	0.000	0.000	0.000
479	A	686	HOH	0	-0.009	-0.006	12.120	0.027	0.027	0.000	0.000	0.000	0.000
480	A	690	HOH	0	0.027	0.028	37.686	0.000	0.000	0.000	0.000	0.000	0.000
481	A	691	HOH	0	-0.022	-0.018	41.784	0.000	0.000	0.000	0.000	0.000	0.000
482	A	692	HOH	0	-0.047	-0.030	43.794	0.000	0.000	0.000	0.000	0.000	0.000
483	A	693	HOH	0	0.008	0.004	36.139	0.000	0.000	0.000	0.000	0.000	0.000
484	A	694	HOH	0	-0.040	-0.023	27.442	0.000	0.000	0.000	0.000	0.000	0.000
485	A	695	HOH	0	0.036	0.018	35.371	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	696	HOH	0	-0.043	-0.043	36.854	0.001	0.001	0.000	0.000	0.000	0.000
487	A	697	HOH	0	0.029	0.020	46.740	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	699	HOH	0	-0.016	-0.022	24.510	0.002	0.002	0.000	0.000	0.000	0.000
489	A	700	HOH	0	-0.033	-0.016	23.160	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	702	HOH	0	-0.024	-0.014	5.873	0.216	0.216	0.000	0.000	0.000	0.000
491	A	703	HOH	0	-0.018	-0.011	21.824	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	705	HOH	0	0.001	-0.008	31.115	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	706	HOH	0	-0.011	-0.001	26.916	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	707	HOH	0	-0.048	-0.044	21.363	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	709	HOH	0	-0.021	-0.017	13.582	-0.019	-0.019	0.000	0.000	0.000	0.000
496	A	710	HOH	0	-0.031	-0.016	37.005	0.001	0.001	0.000	0.000	0.000	0.000
497	A	711	HOH	0	-0.020	-0.017	19.378	0.006	0.006	0.000	0.000	0.000	0.000
498	A	714	HOH	0	0.004	0.002	11.590	0.043	0.043	0.000	0.000	0.000	0.000
499	A	719	HOH	0	-0.061	-0.054	31.631	0.001	0.001	0.000	0.000	0.000	0.000
500	A	720	HOH	0	0.018	0.010	35.577	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	721	HOH	0	-0.016	-0.017	24.892	0.003	0.003	0.000	0.000	0.000	0.000
502	A	722	HOH	0	-0.032	-0.023	34.643	0.000	0.000	0.000	0.000	0.000	0.000
503	A	723	HOH	0	-0.048	-0.049	23.303	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	724	HOH	0	0.013	0.020	19.214	-0.015	-0.015	0.000	0.000	0.000	0.000
505	A	725	HOH	0	-0.030	-0.040	4.173	0.497	0.610	0.000	-0.070	-0.043	0.000
506	A	726	HOH	0	0.026	0.017	24.994	-0.005	-0.005	0.000	0.000	0.000	0.000
507	A	728	HOH	0	-0.053	-0.038	28.489	0.002	0.002	0.000	0.000	0.000	0.000
508	A	729	HOH	0	0.004	0.025	32.291	0.000	0.000	0.000	0.000	0.000	0.000
509	A	731	HOH	0	-0.042	-0.028	31.764	0.003	0.003	0.000	0.000	0.000	0.000
510	A	732	HOH	0	-0.029	-0.021	35.761	0.001	0.001	0.000	0.000	0.000	0.000
511	A	735	HOH	0	-0.020	-0.017	16.048	0.004	0.004	0.000	0.000	0.000	0.000
512	A	740	HOH	0	0.008	0.007	8.991	0.025	0.025	0.000	0.000	0.000	0.000
513	A	741	HOH	0	-0.003	-0.003	19.669	0.000	0.000	0.000	0.000	0.000	0.000
514	A	744	HOH	0	-0.046	-0.036	42.726	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	745	HOH	0	-0.009	-0.007	27.898	0.000	0.000	0.000	0.000	0.000	0.000
516	A	746	HOH	0	-0.057	-0.051	26.101	0.002	0.002	0.000	0.000	0.000	0.000
517	A	748	HOH	0	-0.096	-0.086	16.810	-0.004	-0.004	0.000	0.000	0.000	0.000
518	A	749	HOH	0	-0.025	-0.015	26.358	0.000	0.000	0.000	0.000	0.000	0.000
519	A	751	HOH	0	-0.192	-0.216	27.459	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	754	HOH	0	0.036	0.021	30.032	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	762	HOH	0	-0.039	-0.046	30.896	0.003	0.003	0.000	0.000	0.000	0.000
522	A	768	HOH	0	0.001	0.001	8.988	0.008	0.008	0.000	0.000	0.000	0.000
523	A	771	HOH	0	-0.039	-0.023	45.685	0.001	0.001	0.000	0.000	0.000	0.000
524	A	773	HOH	0	-0.029	0.010	29.122	0.002	0.002	0.000	0.000	0.000	0.000
525	A	775	HOH	0	0.017	0.007	27.498	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	776	HOH	0	-0.024	-0.017	22.038	0.003	0.003	0.000	0.000	0.000	0.000
527	A	777	HOH	0	-0.076	-0.073	30.816	0.001	0.001	0.000	0.000	0.000	0.000
528	A	779	HOH	0	-0.008	-0.011	19.943	0.000	0.000	0.000	0.000	0.000	0.000
529	A	784	HOH	0	-0.037	-0.040	24.410	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	785	HOH	0	-0.035	-0.024	46.214	0.000	0.000	0.000	0.000	0.000	0.000
531	A	788	HOH	0	-0.017	-0.015	37.291	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	789	HOH	0	-0.040	-0.021	43.043	0.000	0.000	0.000	0.000	0.000	0.000
533	A	790	HOH	0	-0.030	-0.025	9.404	-0.099	-0.099	0.000	0.000	0.000	0.000
534	A	791	HOH	0	0.011	0.025	28.570	0.002	0.002	0.000	0.000	0.000	0.000
535	A	794	HOH	0	0.020	0.018	19.720	0.001	0.001	0.000	0.000	0.000	0.000
536	A	798	HOH	0	-0.071	-0.055	28.558	0.002	0.002	0.000	0.000	0.000	0.000
537	A	799	HOH	0	-0.020	-0.021	24.773	0.002	0.002	0.000	0.000	0.000	0.000
538	A	800	HOH	0	-0.040	-0.032	34.152	0.001	0.001	0.000	0.000	0.000	0.000
539	A	801	HOH	0	-0.018	-0.012	34.118	0.002	0.002	0.000	0.000	0.000	0.000
540	A	802	HOH	0	-0.053	-0.038	20.224	-0.008	-0.008	0.000	0.000	0.000	0.000
541	A	803	HOH	0	0.024	0.025	17.603	-0.005	-0.005	0.000	0.000	0.000	0.000
542	A	804	HOH	0	0.033	0.020	22.592	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	809	HOH	0	-0.032	-0.052	23.901	0.004	0.004	0.000	0.000	0.000	0.000
544	A	810	HOH	0	0.011	0.015	26.904	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	814	HOH	0	-0.066	-0.054	21.715	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	817	HOH	0	-0.004	-0.017	28.828	0.002	0.002	0.000	0.000	0.000	0.000
547	A	820	HOH	0	-0.024	-0.011	18.686	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	822	HOH	0	-0.036	-0.033	41.812	0.000	0.000	0.000	0.000	0.000	0.000
549	A	827	HOH	0	-0.011	-0.004	40.819	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	830	HOH	0	-0.042	-0.028	27.302	0.002	0.002	0.000	0.000	0.000	0.000
551	A	834	HOH	0	-0.008	-0.010	40.726	0.001	0.001	0.000	0.000	0.000	0.000
552	A	837	HOH	0	0.036	0.020	34.099	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	839	HOH	0	-0.032	-0.025	33.100	0.001	0.001	0.000	0.000	0.000	0.000
554	A	844	HOH	0	-0.035	-0.015	19.551	0.003	0.003	0.000	0.000	0.000	0.000
555	A	848	HOH	0	-0.015	-0.019	15.219	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)