FMO DATABASE

FMODB ID: P37LL

Calculation Name: 3VC5-A-Xray34

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 3VC5

Chain ID: A

ChEMBL ID:

UniProt ID: D6Y7Y6

Base Structure: X-ray

Registration Date: 2018-09-07

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	702
LigandCharge	PO4=-3
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-9197984.497048
FMO2-HF: Nuclear repulsion	9017052.512878
FMO2-HF: Total energy	-180931.98417
FMO2-MP2: Total energy	-181452.807808

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:0:ACE)

Summations of interaction energy for fragment #1(A:0: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.
0.154	1.022	-0.002	-0.346	-0.521	0

Interaction energy analysis for fragmet #1(A:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / 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].
3	A	2	LEU	0	-0.024	0.008	3.647	1.241	2.068	-0.002	-0.313	-0.512
4	A	3	ILE	0	0.012	0.007	5.722	-0.195	-0.195	0.000	0.000	0.000
5	A	4	ARG	1	0.934	0.993	9.381	0.596	0.596	0.000	0.000	0.000
6	A	5	GLU	-1	-0.876	-0.923	11.022	-0.138	-0.138	0.000	0.000	0.000
7	A	6	VAL	0	-0.021	-0.012	14.347	-0.053	-0.053	0.000	0.000	0.000
8	A	7	ARG	1	0.836	0.936	16.781	0.290	0.290	0.000	0.000	0.000
9	A	8	VAL	0	0.014	-0.008	20.088	-0.007	-0.007	0.000	0.000	0.000
10	A	9	THR	0	0.033	0.002	23.061	0.013	0.013	0.000	0.000	0.000
11	A	10	PRO	0	-0.020	0.019	26.264	-0.003	-0.003	0.000	0.000	0.000
12	A	11	VAL	0	0.040	0.011	29.063	0.000	0.000	0.000	0.000	0.000
13	A	12	ALA	0	0.013	0.005	31.725	0.004	0.004	0.000	0.000	0.000
14	A	13	PHE	0	0.000	-0.003	32.518	-0.002	-0.002	0.000	0.000	0.000
15	A	14	ARG	1	0.947	0.977	36.978	0.062	0.062	0.000	0.000	0.000
16	A	15	ASP	-1	-0.699	-0.816	39.817	-0.056	-0.056	0.000	0.000	0.000
17	A	16	PRO	0	0.027	0.026	41.687	0.002	0.002	0.000	0.000	0.000
18	A	17	PRO	0	-0.046	0.005	44.788	-0.001	-0.001	0.000	0.000	0.000
19	A	18	LEU	0	-0.021	-0.017	42.358	0.002	0.002	0.000	0.000	0.000
20	A	19	LEU	0	0.010	0.009	46.287	0.000	0.000	0.000	0.000	0.000
21	A	20	ASN	0	-0.014	-0.035	43.358	0.001	0.001	0.000	0.000	0.000
22	A	21	ALA	0	0.053	0.020	47.003	0.001	0.001	0.000	0.000	0.000
23	A	22	ALA	0	-0.031	-0.016	44.947	0.002	0.002	0.000	0.000	0.000
24	A	23	GLY	0	0.036	0.016	47.026	0.000	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.026	-0.007	47.346	0.000	0.000	0.000	0.000	0.000
26	A	25	HIS	1	0.751	0.863	40.378	0.046	0.046	0.000	0.000	0.000
27	A	26	GLN	0	0.083	0.020	42.253	0.000	0.000	0.000	0.000	0.000
28	A	27	PRO	0	-0.010	-0.003	43.076	-0.002	-0.002	0.000	0.000	0.000
29	A	28	TRP	0	-0.025	-0.007	38.910	-0.003	-0.003	0.000	0.000	0.000
30	A	29	ALA	0	0.023	0.039	36.579	0.002	0.002	0.000	0.000	0.000
31	A	30	LEU	0	-0.017	-0.006	34.034	-0.003	-0.003	0.000	0.000	0.000
32	A	31	ARG	1	0.776	0.881	28.926	0.088	0.088	0.000	0.000	0.000
33	A	32	THR	0	-0.023	-0.024	25.189	0.003	0.003	0.000	0.000	0.000
34	A	33	ILE	0	-0.018	-0.005	23.312	-0.005	-0.005	0.000	0.000	0.000
35	A	34	VAL	0	0.003	-0.006	18.680	0.003	0.003	0.000	0.000	0.000
36	A	35	GLU	-1	-0.711	-0.824	17.319	-0.274	-0.274	0.000	0.000	0.000
37	A	36	VAL	0	-0.041	-0.005	12.178	0.015	0.015	0.000	0.000	0.000
38	A	37	VAL	0	0.033	0.013	12.478	-0.032	-0.032	0.000	0.000	0.000
39	A	38	THR	0	0.038	0.017	7.180	0.144	0.144	0.000	0.000	0.000
40	A	39	ASP	-1	-0.843	-0.942	5.951	-0.343	-0.343	0.000	0.000	0.000
41	A	40	GLU	-1	-0.974	-0.987	5.858	-1.141	-1.141	0.000	0.000	0.000
42	A	41	GLY	0	-0.076	-0.035	8.826	0.140	0.140	0.000	0.000	0.000
43	A	42	ILE	0	0.005	0.014	9.055	0.102	0.102	0.000	0.000	0.000
44	A	43	THR	0	-0.018	-0.027	11.716	-0.031	-0.031	0.000	0.000	0.000
45	A	44	GLY	0	-0.004	0.014	14.356	-0.011	-0.011	0.000	0.000	0.000
46	A	45	LEU	0	-0.032	-0.022	15.668	0.021	0.021	0.000	0.000	0.000
47	A	46	GLY	0	0.033	0.014	19.250	-0.002	-0.002	0.000	0.000	0.000
48	A	47	GLU	-1	-0.759	-0.861	21.089	-0.107	-0.107	0.000	0.000	0.000
49	A	48	THR	0	-0.006	-0.012	24.790	0.008	0.008	0.000	0.000	0.000
50	A	49	TYR	0	0.019	-0.003	26.834	0.000	0.000	0.000	0.000	0.000
51	A	50	GLY	0	-0.007	0.003	29.287	-0.005	-0.005	0.000	0.000	0.000
52	A	51	ASP	-1	-0.750	-0.823	31.694	-0.049	-0.049	0.000	0.000	0.000
53	A	52	LEU	0	0.042	0.031	32.291	-0.003	-0.003	0.000	0.000	0.000
54	A	53	ALA	0	0.024	0.008	32.110	-0.002	-0.002	0.000	0.000	0.000
55	A	54	HIS	0	0.032	0.007	26.830	0.007	0.007	0.000	0.000	0.000
56	A	55	LEU	0	0.015	0.013	27.394	-0.005	-0.005	0.000	0.000	0.000
57	A	56	GLU	-1	-0.929	-0.972	27.315	-0.047	-0.047	0.000	0.000	0.000
58	A	57	GLN	0	0.004	0.038	26.691	0.000	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.010	0.005	22.742	-0.003	-0.003	0.000	0.000	0.000
60	A	59	ARG	1	0.877	0.909	22.509	0.066	0.066	0.000	0.000	0.000
61	A	60	ALA	0	0.023	0.023	22.571	-0.004	-0.004	0.000	0.000	0.000
62	A	61	ALA	0	0.021	-0.006	20.530	0.004	0.004	0.000	0.000	0.000
63	A	62	ALA	0	0.007	0.008	18.403	-0.005	-0.005	0.000	0.000	0.000
64	A	63	ALA	0	0.000	0.009	17.504	-0.014	-0.014	0.000	0.000	0.000
65	A	64	ARG	1	0.877	0.936	17.732	0.020	0.020	0.000	0.000	0.000
66	A	65	LEU	0	0.012	0.011	13.925	0.022	0.022	0.000	0.000	0.000
67	A	66	PRO	0	0.004	0.027	11.885	-0.018	-0.018	0.000	0.000	0.000
68	A	67	GLY	0	0.031	0.027	9.115	0.074	0.074	0.000	0.000	0.000
69	A	68	LEU	0	-0.049	-0.016	8.708	0.175	0.175	0.000	0.000	0.000
70	A	69	ASP	-1	-0.803	-0.907	4.067	-0.448	-0.407	0.000	-0.033	-0.009
71	A	70	VAL	0	0.048	0.020	6.859	0.168	0.168	0.000	0.000	0.000
72	A	71	TYR	0	0.035	0.034	5.929	0.224	0.224	0.000	0.000	0.000
73	A	72	ALA	0	-0.066	-0.020	9.002	0.121	0.121	0.000	0.000	0.000
74	A	73	LEU	0	0.069	0.021	10.576	0.017	0.017	0.000	0.000	0.000
75	A	74	HIS	0	0.053	0.038	13.918	0.005	0.005	0.000	0.000	0.000
76	A	75	ARG	1	0.917	0.945	10.770	-0.231	-0.231	0.000	0.000	0.000
77	A	76	ILE	0	0.060	0.028	11.361	0.011	0.011	0.000	0.000	0.000
78	A	77	TYR	0	-0.045	-0.028	15.174	0.007	0.007	0.000	0.000	0.000
79	A	78	ARG	1	0.881	0.925	15.818	-0.074	-0.074	0.000	0.000	0.000
80	A	79	ARG	1	0.798	0.890	14.800	-0.025	-0.025	0.000	0.000	0.000
81	A	80	VAL	0	0.039	0.012	18.743	-0.001	-0.001	0.000	0.000	0.000
82	A	81	ALA	0	0.001	0.001	20.940	0.002	0.002	0.000	0.000	0.000
83	A	82	ASP	-1	-0.821	-0.882	21.394	0.029	0.029	0.000	0.000	0.000
84	A	83	VAL	0	-0.074	-0.030	21.337	0.002	0.002	0.000	0.000	0.000
85	A	84	VAL	0	0.006	0.023	24.264	0.000	0.000	0.000	0.000	0.000
86	A	85	GLY	0	0.044	0.034	26.576	0.002	0.002	0.000	0.000	0.000
87	A	86	ALA	0	0.005	-0.066	28.491	0.000	0.000	0.000	0.000	0.000
88	A	87	ASN	0	0.024	0.060	29.963	0.000	0.000	0.000	0.000	0.000
89	A	88	ILE	0	-0.029	-0.019	31.463	0.000	0.000	0.000	0.000	0.000
90	A	89	VAL	0	-0.007	0.007	30.778	0.001	0.001	0.000	0.000	0.000
91	A	90	THR	0	0.024	0.011	33.715	-0.001	-0.001	0.000	0.000	0.000
92	A	91	ASP	-1	-0.779	-0.865	36.224	-0.041	-0.041	0.000	0.000	0.000
93	A	92	MET	0	-0.019	-0.018	38.000	0.002	0.002	0.000	0.000	0.000
94	A	93	HIS	0	0.035	0.041	37.232	0.004	0.004	0.000	0.000	0.000
95	A	94	GLY	0	-0.050	-0.022	40.400	0.002	0.002	0.000	0.000	0.000
96	A	95	LEU	0	-0.016	-0.012	40.101	0.001	0.001	0.000	0.000	0.000
97	A	96	THR	0	0.003	0.004	34.914	-0.003	-0.003	0.000	0.000	0.000
98	A	97	GLY	0	0.072	0.034	36.512	0.000	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.042	-0.025	38.315	-0.001	-0.001	0.000	0.000	0.000
100	A	99	SER	0	0.023	0.020	35.159	-0.003	-0.003	0.000	0.000	0.000
101	A	100	SER	0	-0.032	-0.029	33.333	0.003	0.003	0.000	0.000	0.000
102	A	101	ARG	1	0.898	0.989	29.401	0.008	0.008	0.000	0.000	0.000
103	A	102	VAL	0	-0.006	-0.004	27.588	-0.003	-0.003	0.000	0.000	0.000
104	A	103	LYS	1	0.898	0.985	28.018	0.034	0.034	0.000	0.000	0.000
105	A	104	THR	0	-0.005	-0.012	28.610	-0.007	-0.007	0.000	0.000	0.000
106	A	105	VAL	0	0.001	-0.006	23.636	-0.007	-0.007	0.000	0.000	0.000
107	A	106	ASP	-1	-0.752	-0.833	24.187	-0.053	-0.053	0.000	0.000	0.000
108	A	107	ARG	1	0.879	0.939	24.521	0.041	0.041	0.000	0.000	0.000
109	A	108	VAL	0	-0.032	-0.005	22.533	-0.012	-0.012	0.000	0.000	0.000
110	A	109	PHE	0	-0.027	-0.007	16.801	-0.015	-0.015	0.000	0.000	0.000
111	A	110	ALA	0	0.016	0.019	19.875	-0.019	-0.019	0.000	0.000	0.000
112	A	111	ALA	0	-0.018	-0.029	20.798	-0.015	-0.015	0.000	0.000	0.000
113	A	112	PHE	0	-0.023	-0.023	16.435	-0.025	-0.025	0.000	0.000	0.000
114	A	113	GLU	-1	-0.770	-0.849	16.062	-0.182	-0.182	0.000	0.000	0.000
115	A	114	VAL	0	0.034	0.020	16.377	-0.027	-0.027	0.000	0.000	0.000
116	A	115	ALA	0	0.010	0.021	16.165	-0.025	-0.025	0.000	0.000	0.000
117	A	116	CYS	0	-0.043	-0.033	12.159	-0.076	-0.076	0.000	0.000	0.000
118	A	117	LEU	0	0.019	0.013	12.425	-0.073	-0.073	0.000	0.000	0.000
119	A	118	ASP	-1	-0.718	-0.827	14.765	-0.340	-0.340	0.000	0.000	0.000
120	A	119	ILE	0	0.003	-0.002	9.533	-0.031	-0.031	0.000	0.000	0.000
121	A	120	GLN	0	0.000	0.007	9.777	-0.042	-0.042	0.000	0.000	0.000
122	A	121	GLY	0	0.054	0.037	11.335	0.011	0.011	0.000	0.000	0.000
123	A	122	LYS	1	0.792	0.881	13.024	0.409	0.409	0.000	0.000	0.000
124	A	123	ALA	0	-0.025	0.004	8.800	0.008	0.008	0.000	0.000	0.000
125	A	124	ALA	0	-0.010	0.000	10.825	0.050	0.050	0.000	0.000	0.000
126	A	125	GLY	0	-0.031	-0.011	13.142	0.065	0.065	0.000	0.000	0.000
127	A	126	ARG	1	0.801	0.889	16.065	0.217	0.217	0.000	0.000	0.000
128	A	127	PRO	0	0.050	0.052	17.478	-0.033	-0.033	0.000	0.000	0.000
129	A	128	VAL	0	0.028	-0.006	17.339	0.000	0.000	0.000	0.000	0.000
130	A	129	ALA	0	0.019	0.009	19.090	0.010	0.010	0.000	0.000	0.000
131	A	130	ASP	-1	-0.719	-0.841	19.234	-0.122	-0.122	0.000	0.000	0.000
132	A	131	LEU	0	-0.106	-0.044	14.394	0.008	0.008	0.000	0.000	0.000
133	A	132	LEU	0	-0.073	-0.031	17.763	0.014	0.014	0.000	0.000	0.000
134	A	133	GLY	0	0.004	0.009	20.877	0.013	0.013	0.000	0.000	0.000
135	A	134	GLY	0	-0.018	0.007	22.618	0.008	0.008	0.000	0.000	0.000
136	A	135	LYS	1	0.914	0.959	24.048	0.100	0.100	0.000	0.000	0.000
137	A	136	VAL	0	-0.010	-0.003	26.983	0.005	0.005	0.000	0.000	0.000
138	A	137	ARG	1	0.834	0.930	30.244	0.065	0.065	0.000	0.000	0.000
139	A	138	ASP	-1	-0.850	-0.920	30.494	-0.078	-0.078	0.000	0.000	0.000
140	A	139	ALA	0	0.011	0.019	31.361	-0.007	-0.007	0.000	0.000	0.000
141	A	140	VAL	0	0.005	0.018	30.102	0.005	0.005	0.000	0.000	0.000
142	A	141	PRO	0	0.005	0.007	33.365	-0.001	-0.001	0.000	0.000	0.000
143	A	142	TYR	0	0.009	-0.009	30.821	0.000	0.000	0.000	0.000	0.000
144	A	143	SER	0	0.011	0.021	37.555	0.002	0.002	0.000	0.000	0.000
145	A	144	ALA	0	0.017	0.012	40.331	-0.003	-0.003	0.000	0.000	0.000
146	A	145	TYR	0	-0.033	-0.041	38.922	0.003	0.003	0.000	0.000	0.000
147	A	146	LEU	0	0.035	0.018	42.764	-0.001	-0.001	0.000	0.000	0.000
148	A	147	PHE	0	-0.031	-0.016	41.735	0.000	0.000	0.000	0.000	0.000
149	A	148	TYR	0	0.029	0.000	47.555	0.000	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.798	0.889	47.724	0.037	0.037	0.000	0.000	0.000
151	A	150	TRP	0	0.029	0.021	50.711	0.001	0.001	0.000	0.000	0.000
152	A	151	ALA	0	0.022	0.009	51.559	-0.001	-0.001	0.000	0.000	0.000
153	A	152	GLY	0	0.083	0.032	50.419	-0.002	-0.002	0.000	0.000	0.000
154	A	153	HIS	0	-0.050	0.004	45.389	0.003	0.003	0.000	0.000	0.000
155	A	154	PRO	0	0.054	0.044	50.559	0.000	0.000	0.000	0.000	0.000
156	A	155	GLY	0	-0.011	-0.002	52.661	-0.001	-0.001	0.000	0.000	0.000
157	A	156	LYS	1	0.875	0.943	47.142	0.036	0.036	0.000	0.000	0.000
158	A	157	PRO	0	0.006	0.005	49.619	0.001	0.001	0.000	0.000	0.000
159	A	158	GLU	-1	-0.890	-0.939	50.526	-0.032	-0.032	0.000	0.000	0.000
160	A	159	ASP	-1	-0.786	-0.870	47.459	-0.041	-0.041	0.000	0.000	0.000
161	A	160	ARG	1	0.799	0.860	43.746	0.052	0.052	0.000	0.000	0.000
162	A	161	PHE	0	-0.027	-0.008	43.577	0.001	0.001	0.000	0.000	0.000
163	A	162	GLY	0	0.064	0.051	49.552	0.001	0.001	0.000	0.000	0.000
164	A	163	PRO	0	-0.033	-0.015	51.701	-0.001	-0.001	0.000	0.000	0.000
165	A	164	ALA	0	-0.013	-0.005	51.850	0.000	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.021	-0.022	53.528	0.000	0.000	0.000	0.000	0.000
167	A	166	ASP	-1	-0.840	-0.911	56.173	-0.024	-0.024	0.000	0.000	0.000
168	A	167	PRO	0	0.061	0.031	56.465	-0.001	-0.001	0.000	0.000	0.000
169	A	168	ASP	-1	-0.798	-0.844	56.611	-0.024	-0.024	0.000	0.000	0.000
170	A	169	GLY	0	-0.006	0.013	56.054	-0.001	-0.001	0.000	0.000	0.000
171	A	170	ILE	0	0.038	0.017	50.868	-0.002	-0.002	0.000	0.000	0.000
172	A	171	VAL	0	-0.001	0.005	52.069	-0.002	-0.002	0.000	0.000	0.000
173	A	172	ALA	0	-0.011	-0.005	53.296	-0.001	-0.001	0.000	0.000	0.000
174	A	173	GLN	0	0.064	0.018	47.982	-0.003	-0.003	0.000	0.000	0.000
175	A	174	ALA	0	0.008	0.004	48.628	-0.002	-0.002	0.000	0.000	0.000
176	A	175	ARG	1	0.854	0.917	48.902	0.028	0.028	0.000	0.000	0.000
177	A	176	LEU	0	0.004	0.033	47.307	-0.001	-0.001	0.000	0.000	0.000
178	A	177	LEU	0	0.051	0.011	43.942	-0.002	-0.002	0.000	0.000	0.000
179	A	178	ILE	0	-0.018	-0.009	44.779	-0.003	-0.003	0.000	0.000	0.000
180	A	179	GLY	0	-0.030	-0.002	46.168	-0.001	-0.001	0.000	0.000	0.000
181	A	180	GLU	-1	-0.806	-0.849	43.857	-0.049	-0.049	0.000	0.000	0.000
182	A	181	TYR	0	0.005	-0.009	38.345	-0.002	-0.002	0.000	0.000	0.000
183	A	182	GLY	0	0.014	0.013	41.291	-0.002	-0.002	0.000	0.000	0.000
184	A	183	PHE	0	-0.036	-0.016	38.724	0.001	0.001	0.000	0.000	0.000
185	A	184	ARG	1	0.960	0.976	42.515	0.047	0.047	0.000	0.000	0.000
186	A	185	SER	0	0.044	0.008	42.159	0.003	0.003	0.000	0.000	0.000
187	A	186	ILE	0	-0.014	-0.001	44.064	-0.002	-0.002	0.000	0.000	0.000
188	A	187	LYS	1	0.694	0.859	40.370	0.044	0.044	0.000	0.000	0.000
189	A	188	LEU	0	0.004	0.016	45.202	-0.001	-0.001	0.000	0.000	0.000
190	A	189	LYS	1	0.741	0.870	41.684	0.041	0.041	0.000	0.000	0.000
191	A	190	GLY	0	0.046	0.023	46.702	0.001	0.001	0.000	0.000	0.000
192	A	191	GLY	0	-0.044	-0.036	48.841	-0.001	-0.001	0.000	0.000	0.000
193	A	192	VAL	0	-0.092	-0.020	50.062	0.000	0.000	0.000	0.000	0.000
194	A	193	PHE	0	0.027	0.002	52.609	0.001	0.001	0.000	0.000	0.000
195	A	194	PRO	0	0.038	0.032	55.746	0.000	0.000	0.000	0.000	0.000
196	A	195	PRO	0	0.059	0.022	55.968	0.000	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.906	-0.946	56.998	-0.019	-0.019	0.000	0.000	0.000
198	A	197	GLN	0	0.044	0.007	58.457	0.001	0.001	0.000	0.000	0.000
199	A	198	GLU	-1	-0.709	-0.827	52.765	-0.027	-0.027	0.000	0.000	0.000
200	A	199	ALA	0	-0.003	-0.010	54.906	-0.001	-0.001	0.000	0.000	0.000
201	A	200	GLU	-1	-0.927	-0.958	56.679	-0.020	-0.020	0.000	0.000	0.000
202	A	201	ALA	0	0.008	0.009	54.333	0.000	0.000	0.000	0.000	0.000
203	A	202	ILE	0	-0.018	-0.010	50.465	-0.001	-0.001	0.000	0.000	0.000
204	A	203	GLN	0	0.022	-0.003	54.165	-0.001	-0.001	0.000	0.000	0.000
205	A	204	ALA	0	0.030	0.038	56.996	0.000	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.028	-0.014	50.576	-0.001	-0.001	0.000	0.000	0.000
207	A	206	ARG	1	0.798	0.903	50.853	0.026	0.026	0.000	0.000	0.000
208	A	207	ASP	-1	-0.891	-0.942	54.996	-0.022	-0.022	0.000	0.000	0.000
209	A	208	ALA	0	-0.047	-0.002	55.245	0.000	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.027	0.001	51.236	-0.001	-0.001	0.000	0.000	0.000
211	A	210	PRO	0	0.054	0.022	52.486	0.000	0.000	0.000	0.000	0.000
212	A	211	GLY	0	-0.040	-0.019	51.756	-0.001	-0.001	0.000	0.000	0.000
213	A	212	LEU	0	-0.023	-0.002	47.252	-0.001	-0.001	0.000	0.000	0.000
214	A	213	PRO	0	0.000	0.015	44.953	0.002	0.002	0.000	0.000	0.000
215	A	214	LEU	0	0.005	0.011	46.867	-0.002	-0.002	0.000	0.000	0.000
216	A	215	ARG	1	0.781	0.883	39.400	0.043	0.043	0.000	0.000	0.000
217	A	216	LEU	0	0.060	0.023	46.762	0.000	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.748	-0.880	42.999	-0.035	-0.035	0.000	0.000	0.000
219	A	218	PRO	0	0.012	0.016	46.289	-0.001	-0.001	0.000	0.000	0.000
220	A	219	ASN	0	0.060	0.030	42.041	0.000	0.000	0.000	0.000	0.000
221	A	220	ALA	0	-0.010	-0.013	45.676	0.001	0.001	0.000	0.000	0.000
222	A	221	ALA	0	0.033	0.021	47.910	0.001	0.001	0.000	0.000	0.000
223	A	222	TRP	0	0.009	0.003	50.960	0.001	0.001	0.000	0.000	0.000
224	A	223	THR	0	0.010	0.025	52.644	0.000	0.000	0.000	0.000	0.000
225	A	224	VAL	0	0.017	0.000	53.140	-0.001	-0.001	0.000	0.000	0.000
226	A	225	GLU	-1	-0.968	-0.980	55.153	-0.013	-0.013	0.000	0.000	0.000
227	A	226	THR	0	0.015	-0.018	56.345	0.000	0.000	0.000	0.000	0.000
228	A	227	SER	0	0.006	-0.010	52.802	-0.001	-0.001	0.000	0.000	0.000
229	A	228	ILE	0	-0.005	0.007	54.744	-0.001	-0.001	0.000	0.000	0.000
230	A	229	ARG	1	0.914	0.973	56.681	0.015	0.015	0.000	0.000	0.000
231	A	230	VAL	0	0.033	0.022	54.514	0.000	0.000	0.000	0.000	0.000
232	A	231	GLY	0	0.045	0.011	54.215	-0.001	-0.001	0.000	0.000	0.000
233	A	232	ARG	1	0.876	0.923	54.963	0.013	0.013	0.000	0.000	0.000
234	A	233	ALA	0	-0.012	-0.001	58.237	0.000	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.025	0.002	53.667	0.000	0.000	0.000	0.000	0.000
236	A	235	ASP	-1	-0.902	-0.962	55.035	-0.018	-0.018	0.000	0.000	0.000
237	A	236	GLY	0	0.025	0.019	54.604	0.000	0.000	0.000	0.000	0.000
238	A	237	VAL	0	-0.037	-0.009	53.469	-0.001	-0.001	0.000	0.000	0.000
239	A	238	LEU	0	0.007	0.018	49.299	-0.002	-0.002	0.000	0.000	0.000
240	A	239	GLU	-1	-0.754	-0.831	42.752	-0.036	-0.036	0.000	0.000	0.000
241	A	240	TYR	0	-0.032	-0.043	40.611	0.000	0.000	0.000	0.000	0.000
242	A	241	LEU	0	-0.006	0.012	46.575	-0.001	-0.001	0.000	0.000	0.000
243	A	242	GLU	-1	-0.731	-0.873	41.349	-0.038	-0.038	0.000	0.000	0.000
244	A	243	ASP	-1	-0.685	-0.803	42.120	-0.030	-0.030	0.000	0.000	0.000
245	A	244	PRO	0	0.069	0.043	45.495	0.000	0.000	0.000	0.000	0.000
246	A	245	THR	0	-0.044	-0.023	48.462	0.001	0.001	0.000	0.000	0.000
247	A	246	PRO	0	0.008	0.007	46.917	-0.001	-0.001	0.000	0.000	0.000
248	A	247	GLY	0	-0.002	0.001	45.528	0.002	0.002	0.000	0.000	0.000
249	A	248	ILE	0	0.064	0.017	41.328	0.000	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.776	-0.868	45.557	-0.011	-0.011	0.000	0.000	0.000
251	A	250	GLY	0	0.012	0.004	49.214	0.000	0.000	0.000	0.000	0.000
252	A	251	MET	0	-0.022	0.001	44.378	0.000	0.000	0.000	0.000	0.000
253	A	252	ALA	0	-0.017	0.005	47.839	0.000	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.877	0.926	49.151	0.012	0.012	0.000	0.000	0.000
255	A	254	VAL	0	0.035	0.020	50.951	0.000	0.000	0.000	0.000	0.000
256	A	255	ALA	0	-0.008	0.007	48.500	0.000	0.000	0.000	0.000	0.000
257	A	256	ALA	0	-0.027	0.003	50.582	0.000	0.000	0.000	0.000	0.000
258	A	257	GLU	-1	-0.896	-0.948	53.229	-0.011	-0.011	0.000	0.000	0.000
259	A	258	VAL	0	-0.087	-0.027	51.741	0.000	0.000	0.000	0.000	0.000
260	A	259	PRO	0	0.039	0.029	53.366	0.000	0.000	0.000	0.000	0.000
261	A	260	MET	0	-0.026	0.022	49.729	0.000	0.000	0.000	0.000	0.000
262	A	261	PRO	0	0.039	0.020	45.491	0.001	0.001	0.000	0.000	0.000
263	A	262	LEU	0	-0.001	0.009	46.120	-0.001	-0.001	0.000	0.000	0.000
264	A	263	ALA	0	0.034	0.007	41.150	0.000	0.000	0.000	0.000	0.000
265	A	264	THR	0	-0.039	-0.057	39.063	0.001	0.001	0.000	0.000	0.000
266	A	265	ASN	0	0.001	0.005	36.800	-0.003	-0.003	0.000	0.000	0.000
267	A	266	MET	0	-0.074	-0.004	38.031	-0.001	-0.001	0.000	0.000	0.000
268	A	267	CYS	0	-0.063	-0.022	40.006	0.002	0.002	0.000	0.000	0.000
269	A	268	VAL	0	0.048	0.019	35.860	0.002	0.002	0.000	0.000	0.000
270	A	269	VAL	0	-0.067	-0.032	34.504	-0.003	-0.003	0.000	0.000	0.000
271	A	270	THR	0	0.025	0.001	30.651	-0.002	-0.002	0.000	0.000	0.000
272	A	271	PRO	0	0.035	0.008	28.613	0.003	0.003	0.000	0.000	0.000
273	A	272	GLU	-1	-0.899	-0.929	31.980	-0.007	-0.007	0.000	0.000	0.000
274	A	273	HIS	0	0.008	0.012	34.530	0.001	0.001	0.000	0.000	0.000
275	A	274	LEU	0	-0.002	0.002	32.818	0.000	0.000	0.000	0.000	0.000
276	A	275	PRO	0	0.000	0.011	35.748	0.000	0.000	0.000	0.000	0.000
277	A	276	ALA	0	0.083	0.032	38.889	0.001	0.001	0.000	0.000	0.000
278	A	277	ALA	0	-0.013	-0.006	39.463	0.000	0.000	0.000	0.000	0.000
279	A	278	VAL	0	-0.024	-0.016	38.582	0.000	0.000	0.000	0.000	0.000
280	A	279	GLU	-1	-0.927	-0.942	41.598	-0.005	-0.005	0.000	0.000	0.000
281	A	280	ARG	1	0.792	0.868	44.679	0.011	0.011	0.000	0.000	0.000
282	A	281	ARG	1	0.833	0.905	41.753	0.015	0.015	0.000	0.000	0.000
283	A	282	PRO	0	-0.005	0.008	42.836	0.000	0.000	0.000	0.000	0.000
284	A	283	ILE	0	-0.015	-0.013	39.169	-0.001	-0.001	0.000	0.000	0.000
285	A	284	GLY	0	0.073	0.048	43.207	0.002	0.002	0.000	0.000	0.000
286	A	285	VAL	0	-0.046	-0.014	39.284	-0.001	-0.001	0.000	0.000	0.000
287	A	286	LEU	0	-0.005	0.004	33.719	0.001	0.001	0.000	0.000	0.000
288	A	287	LEU	0	-0.023	-0.008	35.878	-0.003	-0.003	0.000	0.000	0.000
289	A	288	ILE	0	0.000	0.003	29.558	0.001	0.001	0.000	0.000	0.000
290	A	289	ASP	-1	-0.665	-0.807	29.932	-0.073	-0.073	0.000	0.000	0.000
291	A	290	HIS	0	0.063	0.020	23.918	0.006	0.006	0.000	0.000	0.000
292	A	291	HIS	1	0.756	0.883	25.567	0.090	0.090	0.000	0.000	0.000
293	A	292	TYR	0	0.011	-0.015	27.344	0.000	0.000	0.000	0.000	0.000
294	A	293	TRP	0	-0.005	0.009	27.882	0.007	0.007	0.000	0.000	0.000
295	A	294	GLY	0	-0.007	0.013	24.110	0.004	0.004	0.000	0.000	0.000
296	A	295	GLY	0	0.031	0.002	21.328	-0.004	-0.004	0.000	0.000	0.000
297	A	296	LEU	0	0.006	-0.013	20.347	0.015	0.015	0.000	0.000	0.000
298	A	297	VAL	0	0.053	0.031	17.748	0.013	0.013	0.000	0.000	0.000
299	A	298	ARG	1	0.793	0.886	21.076	0.055	0.055	0.000	0.000	0.000
300	A	299	SER	0	0.006	-0.005	23.528	0.011	0.011	0.000	0.000	0.000
301	A	300	ALA	0	0.055	0.038	23.675	0.007	0.007	0.000	0.000	0.000
302	A	301	HIS	0	-0.053	-0.031	21.322	0.016	0.016	0.000	0.000	0.000
303	A	302	ILE	0	0.023	0.008	26.247	0.007	0.007	0.000	0.000	0.000
304	A	303	ALA	0	0.039	0.032	28.852	0.004	0.004	0.000	0.000	0.000
305	A	304	THR	0	-0.046	-0.019	28.627	0.004	0.004	0.000	0.000	0.000
306	A	305	LEU	0	-0.014	0.012	30.625	0.004	0.004	0.000	0.000	0.000
307	A	306	CYS	0	-0.020	-0.022	32.447	0.003	0.003	0.000	0.000	0.000
308	A	307	ALA	0	0.035	0.023	33.981	0.002	0.002	0.000	0.000	0.000
309	A	308	THR	0	-0.020	0.008	33.638	0.003	0.003	0.000	0.000	0.000
310	A	309	PHE	0	-0.065	-0.014	35.497	0.003	0.003	0.000	0.000	0.000
311	A	310	GLY	0	0.080	0.044	38.754	0.001	0.001	0.000	0.000	0.000
312	A	311	ILE	0	-0.054	-0.002	37.745	0.000	0.000	0.000	0.000	0.000
313	A	312	GLU	-1	-0.809	-0.871	37.358	-0.030	-0.030	0.000	0.000	0.000
314	A	313	LEU	0	0.001	-0.007	31.554	0.000	0.000	0.000	0.000	0.000
315	A	314	SER	0	0.023	0.014	35.851	-0.002	-0.002	0.000	0.000	0.000
316	A	315	MET	0	-0.047	-0.005	29.338	-0.004	-0.004	0.000	0.000	0.000
317	A	316	HIS	1	0.813	0.907	33.738	0.053	0.053	0.000	0.000	0.000
318	A	317	SER	0	-0.028	0.008	33.177	-0.005	-0.005	0.000	0.000	0.000
319	A	318	ASN	0	-0.026	-0.021	33.424	0.003	0.003	0.000	0.000	0.000
320	A	319	SER	0	-0.004	-0.022	33.977	-0.004	-0.004	0.000	0.000	0.000
321	A	320	HIS	0	-0.077	-0.021	30.522	0.003	0.003	0.000	0.000	0.000
322	A	321	LEU	0	0.012	0.014	29.276	0.004	0.004	0.000	0.000	0.000
323	A	322	GLY	0	0.100	0.036	28.735	0.000	0.000	0.000	0.000	0.000
324	A	323	ILE	0	-0.023	0.002	22.613	-0.007	-0.007	0.000	0.000	0.000
325	A	324	SER	0	0.012	0.002	24.878	-0.001	-0.001	0.000	0.000	0.000
326	A	325	LEU	0	0.015	0.032	26.892	0.002	0.002	0.000	0.000	0.000
327	A	326	ALA	0	0.032	0.023	24.243	0.004	0.004	0.000	0.000	0.000
328	A	327	ALA	0	-0.022	-0.016	23.149	-0.001	-0.001	0.000	0.000	0.000
329	A	328	MET	0	-0.058	-0.027	24.234	0.005	0.005	0.000	0.000	0.000
330	A	329	THR	0	0.014	0.010	27.536	0.010	0.010	0.000	0.000	0.000
331	A	330	HIS	0	0.024	0.008	22.718	0.009	0.009	0.000	0.000	0.000
332	A	331	LEU	0	-0.021	-0.002	24.545	0.005	0.005	0.000	0.000	0.000
333	A	332	ALA	0	0.006	0.001	25.506	0.008	0.008	0.000	0.000	0.000
334	A	333	ALA	0	0.019	0.009	27.009	0.007	0.007	0.000	0.000	0.000
335	A	334	ALA	0	0.016	0.021	24.361	0.005	0.005	0.000	0.000	0.000
336	A	335	THR	0	-0.029	-0.015	26.263	0.004	0.004	0.000	0.000	0.000
337	A	336	PRO	0	-0.002	-0.002	28.319	0.002	0.002	0.000	0.000	0.000
338	A	337	ALA	0	0.042	0.011	31.418	0.002	0.002	0.000	0.000	0.000
339	A	338	ILE	0	-0.016	0.022	29.378	0.002	0.002	0.000	0.000	0.000
340	A	339	THR	0	0.009	0.001	33.261	-0.003	-0.003	0.000	0.000	0.000
341	A	340	HIS	1	0.801	0.887	36.523	0.037	0.037	0.000	0.000	0.000
342	A	341	ALA	0	0.019	0.018	36.615	-0.004	-0.004	0.000	0.000	0.000
343	A	342	CYS	0	-0.023	-0.007	32.143	0.002	0.002	0.000	0.000	0.000
344	A	343	ASP	-1	-0.691	-0.829	35.737	-0.047	-0.047	0.000	0.000	0.000
345	A	344	THR	0	-0.053	-0.047	34.045	-0.005	-0.005	0.000	0.000	0.000
346	A	345	HIS	1	0.775	0.866	35.860	0.060	0.060	0.000	0.000	0.000
347	A	346	THR	0	0.049	0.023	34.594	-0.001	-0.001	0.000	0.000	0.000
348	A	347	PRO	0	0.030	0.035	36.670	-0.001	-0.001	0.000	0.000	0.000
349	A	348	TRP	0	0.005	0.020	40.144	0.001	0.001	0.000	0.000	0.000
350	A	349	GLN	0	-0.051	-0.021	35.728	0.001	0.001	0.000	0.000	0.000
351	A	350	ASP	-1	-0.805	-0.848	38.642	-0.057	-0.057	0.000	0.000	0.000
352	A	351	GLY	0	0.027	0.022	36.992	0.001	0.001	0.000	0.000	0.000
353	A	352	GLN	0	-0.063	-0.014	35.658	-0.004	-0.004	0.000	0.000	0.000
354	A	353	ASP	-1	-0.651	-0.832	29.951	-0.114	-0.114	0.000	0.000	0.000
355	A	354	VAL	0	0.008	0.000	26.733	0.002	0.002	0.000	0.000	0.000
356	A	355	VAL	0	-0.037	-0.001	25.067	-0.013	-0.013	0.000	0.000	0.000
357	A	356	ALA	0	0.028	0.017	26.971	0.012	0.012	0.000	0.000	0.000
358	A	357	PRO	0	0.029	0.009	28.904	-0.003	-0.003	0.000	0.000	0.000
359	A	358	GLY	0	-0.039	-0.011	30.827	0.005	0.005	0.000	0.000	0.000
360	A	359	ALA	0	0.003	0.023	26.937	0.002	0.002	0.000	0.000	0.000
361	A	360	LEU	0	-0.040	-0.011	27.351	0.001	0.001	0.000	0.000	0.000
362	A	361	ARG	1	0.943	0.968	30.794	0.089	0.089	0.000	0.000	0.000
363	A	362	PHE	0	0.006	-0.012	34.331	-0.002	-0.002	0.000	0.000	0.000
364	A	363	VAL	0	-0.013	-0.005	36.693	0.002	0.002	0.000	0.000	0.000
365	A	364	ASP	-1	-0.824	-0.855	38.884	-0.050	-0.050	0.000	0.000	0.000
366	A	365	GLY	0	0.009	0.029	40.220	0.001	0.001	0.000	0.000	0.000
367	A	366	ALA	0	-0.016	-0.026	35.817	0.000	0.000	0.000	0.000	0.000
368	A	367	VAL	0	-0.010	0.011	30.654	0.000	0.000	0.000	0.000	0.000
369	A	368	PRO	0	-0.024	-0.010	31.744	-0.001	-0.001	0.000	0.000	0.000
370	A	369	VAL	0	-0.003	-0.004	25.580	-0.005	-0.005	0.000	0.000	0.000
371	A	370	PRO	0	-0.030	-0.001	24.613	0.003	0.003	0.000	0.000	0.000
372	A	371	ASP	-1	-0.896	-0.957	25.085	-0.136	-0.136	0.000	0.000	0.000
373	A	372	GLY	0	-0.009	0.012	22.449	-0.010	-0.010	0.000	0.000	0.000
374	A	373	PRO	0	0.008	0.006	16.864	0.004	0.004	0.000	0.000	0.000
375	A	374	GLY	0	0.017	0.003	16.962	-0.007	-0.007	0.000	0.000	0.000
376	A	375	LEU	0	-0.031	-0.045	17.650	0.034	0.034	0.000	0.000	0.000
377	A	376	GLY	0	0.022	0.044	20.504	0.024	0.024	0.000	0.000	0.000
378	A	377	VAL	0	0.000	0.005	21.840	0.019	0.019	0.000	0.000	0.000
379	A	378	GLU	-1	-0.953	-0.981	21.622	-0.213	-0.213	0.000	0.000	0.000
380	A	379	LEU	0	-0.027	-0.022	22.042	0.018	0.018	0.000	0.000	0.000
381	A	380	ASP	-1	-0.727	-0.801	23.872	-0.122	-0.122	0.000	0.000	0.000
382	A	381	ARG	1	0.860	0.875	19.604	0.230	0.230	0.000	0.000	0.000
383	A	382	ASP	-1	-0.767	-0.839	26.714	-0.099	-0.099	0.000	0.000	0.000
384	A	383	ALA	0	-0.004	0.012	29.999	0.007	0.007	0.000	0.000	0.000
385	A	384	LEU	0	-0.025	-0.017	24.883	0.005	0.005	0.000	0.000	0.000
386	A	385	ALA	0	0.011	0.006	28.977	0.006	0.006	0.000	0.000	0.000
387	A	386	VAL	0	0.026	0.025	30.869	0.007	0.007	0.000	0.000	0.000
388	A	387	MET	0	-0.013	0.005	31.640	0.006	0.006	0.000	0.000	0.000
389	A	388	HIS	0	-0.063	-0.033	30.046	0.006	0.006	0.000	0.000	0.000
390	A	389	GLU	-1	-0.784	-0.836	32.158	-0.054	-0.054	0.000	0.000	0.000
391	A	390	GLN	0	-0.043	-0.034	35.353	0.007	0.007	0.000	0.000	0.000
392	A	391	TYR	0	-0.019	-0.017	33.514	0.004	0.004	0.000	0.000	0.000
393	A	392	GLU	-1	-0.840	-0.887	33.671	-0.059	-0.059	0.000	0.000	0.000
394	A	393	ARG	1	0.818	0.878	36.641	0.060	0.060	0.000	0.000	0.000
395	A	394	CYS	0	-0.074	-0.011	38.397	0.003	0.003	0.000	0.000	0.000
396	A	395	GLY	0	-0.002	-0.004	40.872	0.002	0.002	0.000	0.000	0.000
397	A	396	ILE	0	-0.035	-0.016	39.448	0.002	0.002	0.000	0.000	0.000
398	A	397	ARG	1	0.839	0.909	36.214	0.050	0.050	0.000	0.000	0.000
399	A	398	THR	0	0.014	-0.005	36.401	-0.003	-0.003	0.000	0.000	0.000
400	A	399	ARG	1	0.708	0.839	37.709	0.048	0.048	0.000	0.000	0.000
401	A	400	ASP	-1	-0.720	-0.858	39.522	-0.029	-0.029	0.000	0.000	0.000
402	A	401	ASP	-1	-0.713	-0.804	42.637	-0.040	-0.040	0.000	0.000	0.000
403	A	402	GLU	-1	-0.768	-0.852	45.049	-0.023	-0.023	0.000	0.000	0.000
404	A	403	GLY	0	0.016	0.006	46.874	0.001	0.001	0.000	0.000	0.000
405	A	404	TYR	0	-0.032	-0.041	46.557	0.001	0.001	0.000	0.000	0.000
406	A	405	MET	0	0.019	0.029	48.538	0.001	0.001	0.000	0.000	0.000
407	A	406	ARG	1	0.872	0.928	50.641	0.023	0.023	0.000	0.000	0.000
408	A	407	SER	0	-0.092	-0.019	51.646	0.001	0.001	0.000	0.000	0.000
409	A	408	PHE	0	-0.047	-0.032	50.867	0.000	0.000	0.000	0.000	0.000
410	A	409	ASP	-1	-0.775	-0.887	55.243	-0.020	-0.020	0.000	0.000	0.000
411	A	410	PRO	0	-0.011	-0.009	55.853	0.000	0.000	0.000	0.000	0.000
412	A	411	SER	0	-0.106	-0.055	56.749	0.000	0.000	0.000	0.000	0.000
413	A	412	PHE	0	-0.021	0.015	49.986	0.000	0.000	0.000	0.000	0.000
414	A	413	SER	0	-0.020	-0.017	52.180	0.000	0.000	0.000	0.000	0.000
415	A	414	THR	0	0.004	-0.008	46.751	0.000	0.000	0.000	0.000	0.000
416	A	415	ARG	1	0.837	0.942	49.943	0.023	0.023	0.000	0.000	0.000
417	A	416	ARG	1	0.873	0.916	44.406	0.024	0.024	0.000	0.000	0.000
418	A	417	GLY	0	-0.036	-0.016	50.726	0.001	0.001	0.000	0.000	0.000
419	A	418	PHE	0	-0.057	-0.021	53.314	0.001	0.001	0.000	0.000	0.000
420	A	419	TRP	-1	-0.722	-0.812	53.242	-0.017	-0.017	0.000	0.000	0.000
421	A	501	PO4	-3	-2.165	-2.504	39.757	-0.138	-0.138	0.000	0.000	0.000
422	A	601	HOH	0	0.018	0.002	31.024	-0.003	-0.003	0.000	0.000	0.000
423	A	602	HOH	0	-0.007	-0.010	31.802	-0.002	-0.002	0.000	0.000	0.000
424	A	603	HOH	0	0.029	0.017	34.925	-0.001	-0.001	0.000	0.000	0.000
425	A	604	HOH	0	0.015	0.002	30.688	-0.002	-0.002	0.000	0.000	0.000
426	A	605	HOH	0	-0.011	-0.002	25.553	-0.003	-0.003	0.000	0.000	0.000
427	A	606	HOH	0	-0.021	-0.012	38.831	0.000	0.000	0.000	0.000	0.000
428	A	608	HOH	0	-0.022	-0.034	33.685	0.002	0.002	0.000	0.000	0.000
429	A	609	HOH	0	-0.011	-0.009	39.673	0.001	0.001	0.000	0.000	0.000
430	A	610	HOH	0	-0.023	-0.016	37.988	-0.002	-0.002	0.000	0.000	0.000
431	A	611	HOH	0	-0.012	-0.016	23.422	0.002	0.002	0.000	0.000	0.000
432	A	612	HOH	0	-0.010	-0.025	28.839	-0.001	-0.001	0.000	0.000	0.000
433	A	613	HOH	0	-0.039	-0.040	19.782	0.006	0.006	0.000	0.000	0.000
434	A	614	HOH	0	0.016	0.002	31.529	0.001	0.001	0.000	0.000	0.000
435	A	615	HOH	0	-0.004	0.001	38.396	0.000	0.000	0.000	0.000	0.000
436	A	616	HOH	0	0.007	-0.006	34.862	0.001	0.001	0.000	0.000	0.000
437	A	617	HOH	0	-0.045	-0.029	25.980	0.003	0.003	0.000	0.000	0.000
438	A	618	HOH	0	-0.017	-0.025	37.791	-0.002	-0.002	0.000	0.000	0.000
439	A	619	HOH	0	-0.020	-0.029	28.504	0.002	0.002	0.000	0.000	0.000
440	A	620	HOH	0	0.006	0.000	38.179	0.000	0.000	0.000	0.000	0.000
441	A	621	HOH	0	0.003	-0.010	45.791	0.000	0.000	0.000	0.000	0.000
442	A	622	HOH	0	-0.022	-0.007	40.073	0.000	0.000	0.000	0.000	0.000
443	A	623	HOH	0	-0.012	-0.007	28.840	0.002	0.002	0.000	0.000	0.000
444	A	624	HOH	0	-0.036	-0.038	50.515	0.001	0.001	0.000	0.000	0.000
445	A	625	HOH	0	-0.044	-0.056	42.043	-0.001	-0.001	0.000	0.000	0.000
446	A	626	HOH	0	-0.016	-0.016	53.472	0.000	0.000	0.000	0.000	0.000
447	A	627	HOH	0	-0.008	-0.005	48.249	0.000	0.000	0.000	0.000	0.000
448	A	628	HOH	0	0.005	0.007	32.332	0.000	0.000	0.000	0.000	0.000
449	A	629	HOH	0	-0.046	-0.043	40.622	0.000	0.000	0.000	0.000	0.000
450	A	630	HOH	0	-0.019	-0.015	37.722	0.001	0.001	0.000	0.000	0.000
451	A	631	HOH	0	-0.011	-0.004	35.071	0.000	0.000	0.000	0.000	0.000
452	A	632	HOH	0	-0.024	-0.020	25.265	-0.003	-0.003	0.000	0.000	0.000
453	A	633	HOH	0	-0.035	-0.029	33.666	0.003	0.003	0.000	0.000	0.000
454	A	634	HOH	0	0.050	0.025	37.052	-0.001	-0.001	0.000	0.000	0.000
455	A	635	HOH	0	0.001	-0.001	21.141	0.005	0.005	0.000	0.000	0.000
456	A	636	HOH	0	0.023	0.020	39.834	-0.001	-0.001	0.000	0.000	0.000
457	A	637	HOH	0	0.003	0.003	46.700	0.000	0.000	0.000	0.000	0.000
458	A	638	HOH	0	-0.045	-0.033	37.739	0.000	0.000	0.000	0.000	0.000
459	A	639	HOH	0	-0.002	-0.003	37.148	-0.001	-0.001	0.000	0.000	0.000
460	A	640	HOH	0	0.009	-0.011	46.612	0.000	0.000	0.000	0.000	0.000
461	A	641	HOH	0	-0.037	-0.027	28.471	0.002	0.002	0.000	0.000	0.000
462	A	642	HOH	0	0.044	0.033	38.568	-0.001	-0.001	0.000	0.000	0.000
463	A	643	HOH	0	-0.024	-0.019	38.029	0.001	0.001	0.000	0.000	0.000
464	A	644	HOH	0	-0.024	-0.030	46.984	-0.001	-0.001	0.000	0.000	0.000
465	A	645	HOH	0	-0.039	-0.047	36.767	0.000	0.000	0.000	0.000	0.000
466	A	646	HOH	0	-0.007	-0.009	39.514	-0.001	-0.001	0.000	0.000	0.000
467	A	647	HOH	0	0.016	-0.001	43.385	0.001	0.001	0.000	0.000	0.000
468	A	648	HOH	0	0.008	0.005	20.156	-0.004	-0.004	0.000	0.000	0.000
469	A	649	HOH	0	0.059	0.054	36.924	0.001	0.001	0.000	0.000	0.000
470	A	650	HOH	0	-0.021	-0.023	39.554	0.000	0.000	0.000	0.000	0.000
471	A	651	HOH	0	0.000	-0.003	44.293	0.000	0.000	0.000	0.000	0.000
472	A	652	HOH	0	-0.011	0.004	22.073	0.009	0.009	0.000	0.000	0.000
473	A	653	HOH	0	-0.032	-0.030	24.502	-0.003	-0.003	0.000	0.000	0.000
474	A	654	HOH	0	-0.033	-0.024	41.303	0.000	0.000	0.000	0.000	0.000
475	A	655	HOH	0	-0.011	-0.018	36.283	0.000	0.000	0.000	0.000	0.000
476	A	656	HOH	0	-0.010	-0.004	35.277	0.001	0.001	0.000	0.000	0.000
477	A	657	HOH	0	-0.003	-0.021	18.409	-0.006	-0.006	0.000	0.000	0.000
478	A	658	HOH	0	0.025	0.018	34.796	-0.001	-0.001	0.000	0.000	0.000
479	A	659	HOH	0	0.018	0.011	25.944	-0.004	-0.004	0.000	0.000	0.000
480	A	660	HOH	0	-0.001	-0.013	21.555	0.007	0.007	0.000	0.000	0.000
481	A	661	HOH	0	0.020	0.015	46.684	-0.001	-0.001	0.000	0.000	0.000
482	A	662	HOH	0	-0.060	-0.033	40.230	0.001	0.001	0.000	0.000	0.000
483	A	663	HOH	0	-0.031	-0.026	32.341	-0.002	-0.002	0.000	0.000	0.000
484	A	664	HOH	0	-0.040	-0.025	28.985	-0.003	-0.003	0.000	0.000	0.000
485	A	665	HOH	0	-0.014	-0.019	39.630	-0.001	-0.001	0.000	0.000	0.000
486	A	667	HOH	0	0.009	0.002	41.463	-0.001	-0.001	0.000	0.000	0.000
487	A	668	HOH	0	0.006	0.002	40.246	0.002	0.002	0.000	0.000	0.000
488	A	669	HOH	0	0.024	0.015	49.438	0.000	0.000	0.000	0.000	0.000
489	A	670	HOH	0	-0.022	-0.024	42.117	-0.001	-0.001	0.000	0.000	0.000
490	A	671	HOH	0	-0.036	-0.037	34.531	-0.002	-0.002	0.000	0.000	0.000
491	A	672	HOH	0	-0.040	-0.029	39.131	0.001	0.001	0.000	0.000	0.000
492	A	673	HOH	0	0.035	0.008	36.800	-0.001	-0.001	0.000	0.000	0.000
493	A	674	HOH	0	0.034	0.021	54.765	0.000	0.000	0.000	0.000	0.000
494	A	675	HOH	0	-0.038	-0.028	27.522	-0.001	-0.001	0.000	0.000	0.000
495	A	676	HOH	0	0.046	0.024	32.655	-0.001	-0.001	0.000	0.000	0.000
496	A	677	HOH	0	-0.019	-0.009	51.016	0.000	0.000	0.000	0.000	0.000
497	A	678	HOH	0	-0.006	-0.009	49.457	0.000	0.000	0.000	0.000	0.000
498	A	679	HOH	0	-0.034	-0.044	41.171	0.001	0.001	0.000	0.000	0.000
499	A	680	HOH	0	0.025	-0.001	26.471	-0.005	-0.005	0.000	0.000	0.000
500	A	681	HOH	0	0.006	0.006	41.226	0.001	0.001	0.000	0.000	0.000
501	A	682	HOH	0	0.003	-0.021	32.394	-0.001	-0.001	0.000	0.000	0.000
502	A	684	HOH	0	-0.018	-0.010	31.534	0.001	0.001	0.000	0.000	0.000
503	A	685	HOH	0	-0.038	-0.027	53.186	0.000	0.000	0.000	0.000	0.000
504	A	686	HOH	0	-0.022	-0.010	39.991	0.000	0.000	0.000	0.000	0.000
505	A	687	HOH	0	-0.009	-0.011	49.756	0.000	0.000	0.000	0.000	0.000
506	A	688	HOH	0	0.014	-0.004	42.167	0.000	0.000	0.000	0.000	0.000
507	A	689	HOH	0	-0.030	-0.033	32.738	0.000	0.000	0.000	0.000	0.000
508	A	690	HOH	0	-0.021	-0.021	24.904	-0.001	-0.001	0.000	0.000	0.000
509	A	691	HOH	0	-0.009	-0.003	35.002	-0.001	-0.001	0.000	0.000	0.000
510	A	693	HOH	0	-0.003	0.009	44.412	-0.001	-0.001	0.000	0.000	0.000
511	A	694	HOH	0	-0.011	-0.021	49.571	-0.001	-0.001	0.000	0.000	0.000
512	A	695	HOH	0	-0.025	-0.014	18.915	0.007	0.007	0.000	0.000	0.000
513	A	696	HOH	0	0.018	0.015	21.633	-0.002	-0.002	0.000	0.000	0.000
514	A	697	HOH	0	-0.029	-0.028	27.001	-0.004	-0.004	0.000	0.000	0.000
515	A	698	HOH	0	-0.044	-0.027	38.921	0.001	0.001	0.000	0.000	0.000
516	A	699	HOH	0	0.006	0.007	33.942	-0.001	-0.001	0.000	0.000	0.000
517	A	700	HOH	0	0.001	-0.006	22.773	-0.004	-0.004	0.000	0.000	0.000
518	A	701	HOH	0	-0.005	-0.004	18.795	0.007	0.007	0.000	0.000	0.000
519	A	702	HOH	0	-0.026	-0.023	25.091	0.001	0.001	0.000	0.000	0.000
520	A	703	HOH	0	0.004	-0.013	36.134	0.000	0.000	0.000	0.000	0.000
521	A	704	HOH	0	0.003	-0.008	30.223	0.003	0.003	0.000	0.000	0.000
522	A	705	HOH	0	0.047	0.032	57.492	0.000	0.000	0.000	0.000	0.000
523	A	706	HOH	0	-0.023	-0.017	46.596	0.001	0.001	0.000	0.000	0.000
524	A	707	HOH	0	-0.043	-0.045	9.811	0.050	0.050	0.000	0.000	0.000
525	A	708	HOH	0	-0.041	-0.061	36.077	0.000	0.000	0.000	0.000	0.000
526	A	711	HOH	0	-0.013	-0.014	57.012	-0.001	-0.001	0.000	0.000	0.000
527	A	712	HOH	0	0.028	0.029	38.614	-0.001	-0.001	0.000	0.000	0.000
528	A	713	HOH	0	0.004	0.002	46.038	0.001	0.001	0.000	0.000	0.000
529	A	714	HOH	0	0.002	0.028	16.518	0.013	0.013	0.000	0.000	0.000
530	A	715	HOH	0	-0.017	-0.011	48.467	0.000	0.000	0.000	0.000	0.000
531	A	716	HOH	0	0.038	0.027	61.120	0.000	0.000	0.000	0.000	0.000
532	A	717	HOH	0	-0.037	-0.032	44.331	0.001	0.001	0.000	0.000	0.000
533	A	719	HOH	0	-0.035	-0.027	55.387	0.000	0.000	0.000	0.000	0.000
534	A	720	HOH	0	0.017	0.008	27.122	-0.002	-0.002	0.000	0.000	0.000
535	A	722	HOH	0	0.008	-0.001	39.459	0.000	0.000	0.000	0.000	0.000
536	A	723	HOH	0	0.022	0.010	26.702	-0.003	-0.003	0.000	0.000	0.000
537	A	724	HOH	0	-0.006	-0.005	18.916	0.009	0.009	0.000	0.000	0.000
538	A	725	HOH	0	0.011	0.005	29.529	-0.001	-0.001	0.000	0.000	0.000
539	A	726	HOH	0	0.012	0.006	57.414	0.000	0.000	0.000	0.000	0.000
540	A	728	HOH	0	-0.011	-0.012	11.748	-0.022	-0.022	0.000	0.000	0.000
541	A	729	HOH	0	-0.019	-0.014	52.884	0.000	0.000	0.000	0.000	0.000
542	A	730	HOH	0	0.020	0.015	45.921	-0.001	-0.001	0.000	0.000	0.000
543	A	732	HOH	0	-0.016	-0.020	52.260	0.001	0.001	0.000	0.000	0.000
544	A	733	HOH	0	0.040	0.026	56.178	0.000	0.000	0.000	0.000	0.000
545	A	734	HOH	0	-0.043	-0.034	22.266	-0.001	-0.001	0.000	0.000	0.000
546	A	735	HOH	0	-0.031	-0.032	29.891	0.000	0.000	0.000	0.000	0.000
547	A	736	HOH	0	0.035	0.024	44.471	-0.001	-0.001	0.000	0.000	0.000
548	A	738	HOH	0	0.044	0.027	54.882	0.000	0.000	0.000	0.000	0.000
549	A	739	HOH	0	-0.011	-0.015	60.409	0.000	0.000	0.000	0.000	0.000
550	A	740	HOH	0	0.011	0.016	19.648	0.010	0.010	0.000	0.000	0.000
551	A	741	HOH	0	-0.017	-0.001	43.217	-0.001	-0.001	0.000	0.000	0.000
552	A	742	HOH	0	0.020	-0.001	41.679	-0.001	-0.001	0.000	0.000	0.000
553	A	743	HOH	0	-0.048	-0.032	48.737	0.000	0.000	0.000	0.000	0.000
554	A	744	HOH	0	-0.032	-0.022	53.817	0.000	0.000	0.000	0.000	0.000
555	A	745	HOH	0	0.021	0.013	27.315	0.001	0.001	0.000	0.000	0.000
556	A	747	HOH	0	0.003	0.006	51.737	0.000	0.000	0.000	0.000	0.000
557	A	748	HOH	0	-0.005	0.011	22.703	0.005	0.005	0.000	0.000	0.000
558	A	749	HOH	0	0.037	0.023	22.243	-0.002	-0.002	0.000	0.000	0.000
559	A	750	HOH	0	-0.036	-0.026	50.377	0.000	0.000	0.000	0.000	0.000
560	A	753	HOH	0	-0.066	-0.041	26.628	0.000	0.000	0.000	0.000	0.000
561	A	755	HOH	0	-0.015	-0.046	33.168	-0.001	-0.001	0.000	0.000	0.000
562	A	759	HOH	0	0.001	-0.001	35.309	-0.002	-0.002	0.000	0.000	0.000
563	A	761	HOH	0	-0.017	-0.016	34.198	-0.001	-0.001	0.000	0.000	0.000
564	A	762	HOH	0	0.024	0.018	47.053	0.000	0.000	0.000	0.000	0.000
565	A	764	HOH	0	0.002	-0.006	19.159	0.003	0.003	0.000	0.000	0.000
566	A	766	HOH	0	0.004	0.003	19.473	0.007	0.007	0.000	0.000	0.000
567	A	769	HOH	0	-0.020	-0.023	51.836	-0.001	-0.001	0.000	0.000	0.000
568	A	771	HOH	0	-0.028	-0.024	60.150	0.000	0.000	0.000	0.000	0.000
569	A	772	HOH	0	-0.009	-0.006	37.673	-0.001	-0.001	0.000	0.000	0.000
570	A	774	HOH	0	0.038	0.022	39.891	-0.001	-0.001	0.000	0.000	0.000
571	A	775	HOH	0	0.024	0.010	19.812	-0.011	-0.011	0.000	0.000	0.000
572	A	776	HOH	0	-0.023	-0.013	41.549	-0.001	-0.001	0.000	0.000	0.000
573	A	777	HOH	0	-0.050	-0.039	34.008	-0.001	-0.001	0.000	0.000	0.000
574	A	778	HOH	0	-0.037	-0.029	46.138	0.000	0.000	0.000	0.000	0.000
575	A	779	HOH	0	-0.045	-0.031	41.213	0.000	0.000	0.000	0.000	0.000
576	A	780	HOH	0	-0.005	-0.013	36.506	0.000	0.000	0.000	0.000	0.000
577	A	782	HOH	0	-0.028	-0.024	58.180	0.000	0.000	0.000	0.000	0.000
578	A	784	HOH	0	-0.069	-0.048	46.046	0.000	0.000	0.000	0.000	0.000
579	A	785	HOH	0	-0.017	-0.006	53.581	0.000	0.000	0.000	0.000	0.000
580	A	787	HOH	0	-0.020	-0.025	53.287	0.000	0.000	0.000	0.000	0.000
581	A	789	HOH	0	0.024	0.017	6.159	-0.018	-0.018	0.000	0.000	0.000
582	A	791	HOH	0	-0.051	-0.038	21.272	0.003	0.003	0.000	0.000	0.000
583	A	792	HOH	0	-0.032	-0.024	40.235	0.000	0.000	0.000	0.000	0.000
584	A	793	HOH	0	-0.005	-0.010	29.628	-0.001	-0.001	0.000	0.000	0.000
585	A	794	HOH	0	-0.015	-0.011	23.509	0.005	0.005	0.000	0.000	0.000
586	A	795	HOH	0	-0.025	-0.019	24.843	0.001	0.001	0.000	0.000	0.000
587	A	796	HOH	0	-0.067	-0.044	50.573	0.000	0.000	0.000	0.000	0.000
588	A	797	HOH	0	0.006	0.008	44.190	0.000	0.000	0.000	0.000	0.000
589	A	800	HOH	0	-0.009	-0.007	32.645	0.001	0.001	0.000	0.000	0.000
590	A	803	HOH	0	-0.011	-0.011	57.626	0.000	0.000	0.000	0.000	0.000
591	A	805	HOH	0	-0.039	-0.035	52.113	0.000	0.000	0.000	0.000	0.000
592	A	806	HOH	0	-0.018	-0.021	44.348	-0.001	-0.001	0.000	0.000	0.000
593	A	812	HOH	0	-0.011	-0.022	43.097	0.000	0.000	0.000	0.000	0.000
594	A	813	HOH	0	-0.034	-0.026	44.914	0.000	0.000	0.000	0.000	0.000
595	A	814	HOH	0	-0.018	-0.009	44.824	-0.001	-0.001	0.000	0.000	0.000
596	A	816	HOH	0	0.034	0.029	17.074	-0.011	-0.011	0.000	0.000	0.000
597	A	817	HOH	0	-0.045	-0.028	19.618	0.001	0.001	0.000	0.000	0.000
598	A	818	HOH	0	-0.051	-0.038	32.218	0.000	0.000	0.000	0.000	0.000
599	A	819	HOH	0	-0.013	-0.024	24.137	0.003	0.003	0.000	0.000	0.000
600	A	821	HOH	0	-0.031	-0.030	49.174	0.001	0.001	0.000	0.000	0.000
601	A	823	HOH	0	-0.038	-0.028	53.346	0.000	0.000	0.000	0.000	0.000
602	A	824	HOH	0	-0.042	-0.037	60.774	0.000	0.000	0.000	0.000	0.000
603	A	825	HOH	0	-0.037	-0.026	35.453	0.002	0.002	0.000	0.000	0.000
604	A	827	HOH	0	-0.002	0.010	59.045	0.000	0.000	0.000	0.000	0.000
605	A	828	HOH	0	-0.034	-0.037	51.635	-0.001	-0.001	0.000	0.000	0.000
606	A	829	HOH	0	0.012	0.006	28.887	-0.005	-0.005	0.000	0.000	0.000
607	A	830	HOH	0	-0.029	-0.016	45.086	-0.001	-0.001	0.000	0.000	0.000
608	A	831	HOH	0	-0.049	-0.037	52.977	0.000	0.000	0.000	0.000	0.000
609	A	834	HOH	0	-0.048	-0.064	43.370	0.001	0.001	0.000	0.000	0.000
610	A	835	HOH	0	-0.027	-0.023	14.356	0.007	0.007	0.000	0.000	0.000
611	A	838	HOH	0	0.007	0.002	18.780	-0.001	-0.001	0.000	0.000	0.000
612	A	839	HOH	0	-0.079	-0.082	48.122	0.000	0.000	0.000	0.000	0.000
613	A	840	HOH	0	-0.055	-0.054	40.465	0.001	0.001	0.000	0.000	0.000
614	A	841	HOH	0	-0.038	-0.025	8.502	0.065	0.065	0.000	0.000	0.000
615	A	842	HOH	0	0.036	0.037	42.787	-0.001	-0.001	0.000	0.000	0.000
616	A	843	HOH	0	-0.017	-0.018	51.407	0.000	0.000	0.000	0.000	0.000
617	A	844	HOH	0	-0.032	-0.030	14.707	0.016	0.016	0.000	0.000	0.000
618	A	848	HOH	0	-0.037	-0.025	13.445	0.018	0.018	0.000	0.000	0.000
619	A	849	HOH	0	-0.043	-0.029	50.772	0.000	0.000	0.000	0.000	0.000
620	A	852	HOH	0	-0.028	-0.052	33.695	0.000	0.000	0.000	0.000	0.000
621	A	853	HOH	0	0.005	-0.006	41.476	-0.001	-0.001	0.000	0.000	0.000
622	A	854	HOH	0	-0.033	-0.023	55.171	0.000	0.000	0.000	0.000	0.000
623	A	855	HOH	0	-0.054	-0.035	32.455	0.003	0.003	0.000	0.000	0.000
624	A	859	HOH	0	-0.018	-0.009	50.673	0.000	0.000	0.000	0.000	0.000
625	A	863	HOH	0	-0.017	-0.023	50.189	0.000	0.000	0.000	0.000	0.000
626	A	864	HOH	0	-0.011	0.001	48.478	0.000	0.000	0.000	0.000	0.000
627	A	865	HOH	0	0.001	0.007	18.803	-0.013	-0.013	0.000	0.000	0.000
628	A	866	HOH	0	0.021	0.007	12.698	0.017	0.017	0.000	0.000	0.000
629	A	868	HOH	0	-0.057	-0.036	23.321	0.002	0.002	0.000	0.000	0.000
630	A	873	HOH	0	-0.008	-0.018	26.774	0.003	0.003	0.000	0.000	0.000
631	A	878	HOH	0	0.006	0.010	42.037	0.000	0.000	0.000	0.000	0.000
632	A	879	HOH	0	-0.028	-0.028	30.035	0.001	0.001	0.000	0.000	0.000
633	A	880	HOH	0	-0.067	-0.072	62.035	0.000	0.000	0.000	0.000	0.000
634	A	882	HOH	0	-0.039	-0.024	43.019	0.000	0.000	0.000	0.000	0.000
635	A	885	HOH	0	-0.034	-0.037	34.369	-0.001	-0.001	0.000	0.000	0.000
636	A	886	HOH	0	-0.052	-0.034	55.698	0.000	0.000	0.000	0.000	0.000
637	A	887	HOH	0	-0.059	-0.043	54.439	0.000	0.000	0.000	0.000	0.000
638	A	891	HOH	0	-0.028	-0.028	7.600	-0.027	-0.027	0.000	0.000	0.000
639	A	892	HOH	0	0.010	0.004	56.285	0.000	0.000	0.000	0.000	0.000
640	A	893	HOH	0	-0.009	-0.007	53.916	0.001	0.001	0.000	0.000	0.000
641	A	894	HOH	0	0.044	0.026	36.907	-0.001	-0.001	0.000	0.000	0.000
642	A	895	HOH	0	-0.025	-0.020	31.552	-0.001	-0.001	0.000	0.000	0.000
643	A	896	HOH	0	-0.033	-0.022	8.630	0.014	0.014	0.000	0.000	0.000
644	A	899	HOH	0	-0.034	-0.022	43.318	0.001	0.001	0.000	0.000	0.000
645	A	901	HOH	0	0.045	0.032	32.517	-0.002	-0.002	0.000	0.000	0.000
646	A	902	HOH	0	-0.022	-0.017	38.223	-0.001	-0.001	0.000	0.000	0.000
647	A	906	HOH	0	-0.031	-0.055	29.760	0.000	0.000	0.000	0.000	0.000
648	A	907	HOH	0	0.014	-0.001	59.270	0.000	0.000	0.000	0.000	0.000
649	A	908	HOH	0	0.002	0.022	31.618	0.000	0.000	0.000	0.000	0.000
650	A	910	HOH	0	-0.039	-0.019	57.805	0.000	0.000	0.000	0.000	0.000
651	A	912	HOH	0	-0.015	-0.039	14.698	0.004	0.004	0.000	0.000	0.000
652	A	915	HOH	0	-0.018	-0.022	56.535	0.000	0.000	0.000	0.000	0.000
653	A	918	HOH	0	-0.052	-0.030	25.936	0.001	0.001	0.000	0.000	0.000
654	A	919	HOH	0	-0.059	-0.048	22.664	-0.007	-0.007	0.000	0.000	0.000
655	A	920	HOH	0	0.000	-0.005	31.718	0.000	0.000	0.000	0.000	0.000
656	A	922	HOH	0	0.021	0.007	31.241	0.000	0.000	0.000	0.000	0.000
657	A	927	HOH	0	-0.033	-0.028	60.765	0.000	0.000	0.000	0.000	0.000
658	A	930	HOH	0	0.024	0.047	35.292	0.000	0.000	0.000	0.000	0.000
659	A	936	HOH	0	-0.008	-0.009	31.101	-0.002	-0.002	0.000	0.000	0.000
660	A	937	HOH	0	-0.045	-0.052	53.893	0.000	0.000	0.000	0.000	0.000
661	A	941	HOH	0	-0.067	-0.073	33.458	0.002	0.002	0.000	0.000	0.000
662	A	943	HOH	0	-0.065	-0.069	33.794	-0.001	-0.001	0.000	0.000	0.000
663	A	945	HOH	0	-0.024	-0.016	43.100	0.001	0.001	0.000	0.000	0.000
664	A	948	HOH	0	-0.032	-0.025	59.827	0.000	0.000	0.000	0.000	0.000
665	A	949	HOH	0	-0.029	-0.024	46.723	0.001	0.001	0.000	0.000	0.000
666	A	956	HOH	0	-0.056	-0.050	11.821	0.017	0.017	0.000	0.000	0.000
667	A	960	HOH	0	-0.062	-0.041	46.841	0.001	0.001	0.000	0.000	0.000
668	A	962	HOH	0	-0.044	-0.037	28.579	0.002	0.002	0.000	0.000	0.000
669	A	964	HOH	0	-0.043	-0.030	50.474	0.001	0.001	0.000	0.000	0.000
670	A	967	HOH	0	-0.040	-0.031	18.166	-0.007	-0.007	0.000	0.000	0.000
671	A	974	HOH	0	-0.038	-0.017	12.248	0.019	0.019	0.000	0.000	0.000
672	A	982	HOH	0	-0.016	-0.012	57.613	0.000	0.000	0.000	0.000	0.000
673	A	987	HOH	0	-0.026	-0.033	59.944	0.000	0.000	0.000	0.000	0.000
674	A	989	HOH	0	0.043	0.033	16.885	-0.007	-0.007	0.000	0.000	0.000
675	A	991	HOH	0	-0.023	-0.019	17.141	0.002	0.002	0.000	0.000	0.000
676	A	993	HOH	0	-0.011	-0.025	15.661	0.009	0.009	0.000	0.000	0.000
677	A	994	HOH	0	0.031	0.022	19.527	0.004	0.004	0.000	0.000	0.000
678	A	996	HOH	0	0.012	0.006	57.112	0.000	0.000	0.000	0.000	0.000
679	A	997	HOH	0	-0.040	-0.042	59.874	0.000	0.000	0.000	0.000	0.000
680	A	998	HOH	0	-0.002	-0.001	60.708	0.000	0.000	0.000	0.000	0.000
681	A	999	HOH	0	-0.069	-0.040	58.593	0.000	0.000	0.000	0.000	0.000
682	A	1000	HOH	0	0.016	0.019	52.987	0.000	0.000	0.000	0.000	0.000
683	A	1003	HOH	0	-0.008	0.000	31.128	0.003	0.003	0.000	0.000	0.000
684	A	1004	HOH	0	-0.030	-0.020	29.120	0.003	0.003	0.000	0.000	0.000
685	A	1005	HOH	0	0.008	0.017	25.809	0.004	0.004	0.000	0.000	0.000
686	A	1007	HOH	0	0.034	0.031	18.134	-0.005	-0.005	0.000	0.000	0.000
687	A	1008	HOH	0	-0.056	-0.038	21.940	0.003	0.003	0.000	0.000	0.000
688	A	1011	HOH	0	-0.029	-0.035	31.217	0.003	0.003	0.000	0.000	0.000
689	A	1014	HOH	0	0.014	0.021	13.392	-0.002	-0.002	0.000	0.000	0.000
690	A	1016	HOH	0	-0.016	-0.021	36.434	-0.001	-0.001	0.000	0.000	0.000
691	A	1017	HOH	0	-0.001	0.003	38.143	0.000	0.000	0.000	0.000	0.000
692	A	1019	HOH	0	0.000	0.011	37.892	0.000	0.000	0.000	0.000	0.000
693	A	1020	HOH	0	-0.056	-0.052	36.564	0.000	0.000	0.000	0.000	0.000
694	A	1021	HOH	0	0.008	0.003	25.458	0.000	0.000	0.000	0.000	0.000
695	A	1028	HOH	0	-0.063	-0.064	39.904	0.001	0.001	0.000	0.000	0.000
696	A	1029	HOH	0	-0.019	-0.023	44.406	0.000	0.000	0.000	0.000	0.000
697	A	1035	HOH	0	-0.027	-0.012	60.797	0.000	0.000	0.000	0.000	0.000
698	A	1036	HOH	0	-0.044	-0.025	47.571	0.000	0.000	0.000	0.000	0.000
699	A	1037	HOH	0	-0.036	-0.019	52.686	0.000	0.000	0.000	0.000	0.000
700	A	1039	HOH	0	-0.034	-0.039	43.780	0.001	0.001	0.000	0.000	0.000
701	A	1041	HOH	0	-0.051	-0.024	41.987	0.001	0.001	0.000	0.000	0.000
702	A	1045	HOH	0	0.014	0.017	42.717	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)