FMO DATABASE

FMODB ID: PZVGN

Calculation Name: 1RL0-A-Xray18

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RL0

Chain ID: A

ChEMBL ID:

UniProt ID: P24476

Base Structure: X-ray

Registration Date: 2018-06-04

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	484
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4331367.504297
FMO2-HF: Nuclear repulsion	4214706.700714
FMO2-HF: Total energy	-116660.803583
FMO2-MP2: Total energy	-116998.206544

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:1:ALA)

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

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.
-10.842	-6.494	22.086	-13.225	-13.212	-0.154

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.759 / q_NPA : 0.873

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

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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	3	ALA	0	0.011	-0.004	3.414	-0.381	0.750	0.034	-0.533	-0.632	0.000
4	A	4	TYR	0	0.013	0.008	6.013	3.161	3.161	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.007	-0.013	9.352	-0.642	-0.642	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.004	0.023	12.231	1.122	1.122	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.054	0.001	15.393	0.336	0.336	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.022	0.013	18.164	0.794	0.794	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.024	0.016	20.465	0.720	0.720	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.024	-0.010	22.431	1.086	1.086	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.013	0.017	22.564	-0.297	-0.297	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.027	0.009	23.006	0.637	0.637	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.068	0.021	23.014	-0.584	-0.584	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.001	-0.017	23.173	-0.605	-0.605	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.037	0.018	19.675	-1.098	-1.098	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.012	-0.006	18.177	-0.663	-0.663	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.024	-0.003	18.325	-0.452	-0.452	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.006	0.008	17.300	-0.246	-0.246	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.014	-0.005	11.585	-0.882	-0.882	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.008	-0.011	13.726	-1.266	-1.266	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.766	-0.877	15.006	-15.392	-15.392	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.003	0.009	11.685	-0.684	-0.684	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.004	0.005	10.192	-1.582	-1.582	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.778	0.882	11.444	14.574	14.574	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.048	0.019	14.112	0.734	0.734	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.029	0.010	6.806	0.238	0.238	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.008	0.004	8.921	-0.634	-0.634	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.833	0.923	11.262	15.950	15.950	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.708	-0.823	14.852	-16.037	-16.037	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.024	0.000	17.312	0.870	0.870	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.006	0.017	19.960	0.912	0.912	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.038	-0.011	19.404	0.730	0.730	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.018	0.022	22.846	-0.219	-0.219	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.013	-0.010	22.586	0.221	0.221	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.041	0.014	26.712	0.039	0.039	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.009	0.013	29.918	0.276	0.276	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.031	-0.007	27.018	0.049	0.049	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.761	-0.853	26.299	-11.309	-11.309	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.027	-0.001	22.036	-0.423	-0.423	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.043	0.035	18.061	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.013	-0.013	19.198	0.183	0.183	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.019	-0.005	13.398	-0.563	-0.563	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.024	0.014	14.551	1.015	1.015	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.014	0.008	15.174	-0.412	-0.412	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.001	0.003	13.397	-1.352	-1.352	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.008	0.012	10.309	0.147	0.147	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.018	-0.012	10.711	-1.168	-1.168	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.016	0.002	8.556	-0.444	-0.444	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.834	-0.883	4.251	-54.740	-54.584	-0.001	-0.034	-0.121	0.000
50	A	50	LYS	1	0.879	0.967	5.966	29.233	29.233	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.007	-0.007	3.044	4.059	4.448	0.050	-0.123	-0.317	0.000
52	A	52	LEU	0	0.020	0.018	2.686	-10.208	-8.762	0.861	-0.948	-1.359	-0.011
53	A	53	ARG	1	0.787	0.897	3.244	45.829	46.293	0.039	-0.065	-0.438	0.000
54	A	54	LEU	0	0.003	0.003	4.730	1.376	1.383	-0.001	-0.005	-0.001	0.000
55	A	55	ASN	0	0.026	0.020	8.294	-0.116	-0.116	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.051	0.028	10.707	0.993	0.993	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.001	-0.003	14.408	0.919	0.919	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.065	0.039	16.240	0.777	0.777	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.006	-0.011	19.765	-0.379	-0.379	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.927	0.963	22.389	12.489	12.489	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.010	0.013	18.813	0.120	0.120	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.004	0.008	12.689	0.046	0.046	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.031	0.036	13.964	-0.218	-0.218	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.014	-0.023	8.516	0.230	0.230	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.003	0.004	9.568	1.080	1.080	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.009	0.009	6.528	-3.092	-3.092	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.009	-0.010	6.653	3.521	3.521	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.853	0.924	6.538	19.261	19.261	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.885	0.928	5.046	34.251	34.251	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.762	-0.853	8.589	-19.728	-19.728	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.011	-0.029	11.890	0.591	0.591	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.013	0.015	10.400	1.124	1.124	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.050	-0.017	12.063	0.678	0.678	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.043	0.021	11.324	-1.979	-1.979	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.018	-0.003	7.837	0.866	0.866	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.007	-0.015	9.423	0.633	0.633	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.051	-0.032	10.429	-1.020	-1.020	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.032	-0.001	9.827	0.247	0.247	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.025	-0.004	12.142	0.427	0.427	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.002	0.007	15.620	0.555	0.555	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.673	-0.819	18.326	-13.661	-13.661	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.011	-0.022	21.544	-0.258	-0.258	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.015	-0.010	23.967	0.491	0.491	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.059	-0.043	21.471	-0.318	-0.318	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.026	0.035	18.707	-0.632	-0.632	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.035	-0.040	13.903	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.852	0.921	15.814	15.066	15.066	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.014	0.008	11.587	-0.992	-0.992	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.017	-0.013	13.380	1.513	1.513	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.021	-0.017	12.281	-1.111	-1.111	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.039	0.033	13.757	1.244	1.244	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.910	0.945	14.222	18.219	18.219	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.074	-0.009	15.653	-1.083	-1.083	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.043	0.024	11.758	-1.413	-1.413	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.018	0.000	6.884	-1.706	-1.706	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.021	-0.009	10.510	2.053	2.053	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.117	0.045	10.672	-1.942	-1.942	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.059	0.034	10.625	-1.566	-1.566	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.757	-0.880	7.023	-31.636	-31.636	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.033	0.015	6.153	-7.225	-7.225	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.019	-0.002	7.725	-1.606	-1.606	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.015	0.019	3.756	-0.898	-0.821	-0.001	-0.021	-0.055	0.000
103	A	103	LEU	0	-0.041	-0.005	2.513	-19.746	-18.420	0.891	-0.789	-1.429	-0.005
104	A	104	PHE	0	-0.015	-0.031	4.180	-2.782	-2.687	-0.001	-0.026	-0.068	0.000
105	A	105	PRO	0	0.036	0.021	5.017	4.517	4.517	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.760	-0.854	8.060	-30.536	-30.536	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.043	-0.004	10.649	2.751	2.751	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.065	0.032	12.262	-1.404	-1.404	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.076	0.019	14.066	0.158	0.158	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.034	0.020	15.635	0.257	0.257	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.029	-0.009	16.609	1.547	1.547	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.015	0.001	11.603	1.291	1.291	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.927	0.960	15.690	14.759	14.759	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.018	0.004	16.849	-1.058	-1.058	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.007	0.011	16.201	0.841	0.841	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.818	-0.884	19.516	-13.307	-13.307	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.029	0.001	20.774	0.582	0.582	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.003	0.007	21.014	-0.715	-0.715	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.848	-0.915	16.844	-15.013	-15.013	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.764	-0.871	19.426	-12.468	-12.468	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.000	-0.049	20.467	0.075	0.075	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.016	0.026	23.695	0.345	0.345	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.003	0.000	24.033	0.349	0.349	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.001	0.003	19.592	0.133	0.133	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.755	-0.886	23.800	-10.789	-10.789	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.943	1.001	26.834	10.500	10.500	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.002	-0.002	25.396	0.586	0.586	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.031	0.021	25.971	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.891	0.958	27.496	9.785	9.785	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.010	0.013	28.183	0.133	0.133	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.011	0.010	32.250	0.080	0.080	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.038	0.025	35.393	0.208	0.208	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.065	0.027	35.760	-0.219	-0.219	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.735	-0.837	33.504	-9.088	-9.088	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.072	-0.040	33.379	0.028	0.028	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.001	-0.004	29.630	-0.397	-0.397	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.872	0.902	23.886	11.774	11.774	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.792	0.905	27.416	8.844	8.844	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.747	-0.850	29.540	-8.757	-8.757	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.064	-0.017	25.819	0.098	0.098	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.035	0.034	29.054	0.038	0.038	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.042	-0.030	23.592	-0.552	-0.552	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.061	0.021	24.397	0.422	0.422	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.004	-0.005	21.195	-0.389	-0.389	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.086	0.026	23.442	-0.641	-0.641	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.032	0.005	24.883	0.057	0.057	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.003	0.003	17.580	-0.134	-0.134	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.020	0.013	21.216	-0.405	-0.405	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.021	0.011	22.729	0.094	0.094	0.000	0.000	0.000	0.000
150	A	150	MET	0	0.002	0.004	21.926	0.121	0.121	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.014	0.019	17.656	-0.240	-0.240	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.836	-0.916	20.432	-12.157	-12.157	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.013	0.018	23.175	0.278	0.278	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.019	-0.013	17.911	0.062	0.062	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.026	-0.010	19.245	-1.153	-1.153	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.795	0.903	20.300	15.546	15.546	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.891	0.964	22.149	12.843	12.843	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.030	0.032	23.015	-0.594	-0.594	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.818	0.860	20.461	14.127	14.127	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.011	0.014	23.661	0.479	0.479	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.019	0.010	24.007	-0.242	-0.242	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.959	0.994	24.434	9.862	9.862	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.724	-0.856	24.564	-11.262	-11.262	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.734	-0.819	19.130	-15.384	-15.384	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.016	0.003	20.415	-0.598	-0.598	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.847	0.916	22.124	10.226	10.226	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.013	0.011	14.790	-0.178	-0.178	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.008	-0.002	15.654	-0.571	-0.571	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.006	0.000	18.479	-0.298	-0.298	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.004	0.005	20.951	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.017	0.009	15.362	-0.236	-0.236	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.006	0.009	15.505	-0.835	-0.835	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.006	-0.011	16.683	0.252	0.252	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.004	0.011	18.369	0.385	0.385	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.011	-0.003	13.056	-0.598	-0.598	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.019	0.011	13.775	0.244	0.244	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.748	-0.867	15.047	-13.789	-13.789	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.020	0.015	18.319	0.569	0.569	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.000	0.006	15.114	0.384	0.384	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.857	0.936	15.944	16.492	16.492	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.003	-0.001	19.254	0.613	0.613	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.927	0.946	21.828	12.755	12.755	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.056	-0.025	24.013	0.247	0.247	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.013	0.000	22.435	0.244	0.244	0.000	0.000	0.000	0.000
185	A	185	GLN	0	0.026	0.015	21.563	-0.137	-0.137	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.043	0.005	23.217	-0.262	-0.262	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.037	0.008	26.842	0.253	0.253	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.002	0.007	22.637	0.236	0.236	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.024	-0.033	24.308	0.278	0.278	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.897	0.960	26.716	9.409	9.409	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.025	0.016	29.407	0.611	0.611	0.000	0.000	0.000	0.000
192	A	192	PHE	0	-0.038	0.028	23.684	-0.067	-0.067	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.004	0.000	26.945	0.296	0.296	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.023	-0.005	27.457	-0.306	-0.306	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.923	0.967	28.489	9.649	9.649	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.010	-0.012	26.771	0.244	0.244	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.809	-0.887	30.269	-9.086	-9.086	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.041	-0.031	28.021	-0.117	-0.117	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.726	-0.849	30.239	-8.980	-8.980	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.081	0.027	30.943	-0.398	-0.398	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.936	0.986	30.859	8.918	8.918	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.023	-0.007	25.840	-0.261	-0.261	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.010	0.003	26.729	-0.447	-0.447	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.065	0.023	27.827	-0.250	-0.250	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.011	0.009	25.614	-0.067	-0.067	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.017	0.002	22.656	-0.232	-0.232	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.009	0.009	23.947	-0.382	-0.382	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.010	-0.013	26.478	0.215	0.215	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.023	0.019	16.820	0.047	0.047	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.003	0.009	23.864	0.111	0.111	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.954	0.974	24.668	9.617	9.617	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.029	0.018	26.142	0.249	0.249	0.000	0.000	0.000	0.000
213	A	213	SER	0	0.004	-0.011	23.046	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.011	-0.009	25.315	0.021	0.021	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.000	0.010	27.905	0.230	0.230	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.014	-0.013	26.599	0.247	0.247	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.019	-0.012	26.180	0.142	0.142	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.020	0.011	28.222	0.086	0.086	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.805	-0.870	31.673	-7.979	-7.979	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.087	-0.023	31.854	0.130	0.130	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.986	0.998	33.587	7.743	7.743	0.000	0.000	0.000	0.000
222	A	222	ASN	0	0.085	0.072	34.090	-0.070	-0.070	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.056	0.038	32.547	0.127	0.127	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.000	0.001	33.560	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.002	0.003	31.010	-0.054	-0.054	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.008	0.001	36.287	0.332	0.332	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.927	0.981	37.528	8.224	8.224	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.782	-0.884	38.359	-7.460	-7.460	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.060	-0.041	34.218	-0.067	-0.067	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.766	-0.875	36.260	-8.001	-8.001	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.056	-0.040	31.171	-0.091	-0.091	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.025	0.015	32.668	-0.240	-0.240	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.020	-0.011	30.661	0.181	0.181	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.021	0.021	35.755	0.109	0.109	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.922	0.981	36.918	6.816	6.816	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.021	0.001	33.818	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.869	0.924	37.036	7.461	7.461	0.000	0.000	0.000	0.000
238	A	238	GLN	0	0.016	0.012	35.749	-0.166	-0.166	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.061	0.021	30.183	-0.126	-0.126	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.988	0.993	30.492	8.486	8.486	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.795	-0.882	31.187	-8.620	-8.620	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.030	-0.019	28.646	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.009	0.002	27.648	-0.268	-0.268	0.000	0.000	0.000	0.000
244	A	244	MET	0	0.022	0.022	22.946	-0.268	-0.268	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.013	0.008	20.845	0.160	0.160	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.008	0.001	14.519	-0.543	-0.543	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.004	0.006	19.159	0.250	0.250	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.942	0.976	18.595	13.654	13.654	0.000	0.000	0.000	0.000
249	A	249	TYR	0	0.034	0.029	17.532	0.731	0.731	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.020	-0.007	19.469	0.111	0.111	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.059	0.043	21.970	0.562	0.562	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.931	0.967	21.431	12.849	12.849	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.045	0.019	25.297	0.287	0.287	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.845	0.941	27.859	10.625	10.625	0.000	0.000	0.000	0.000
255	A	255	SER	-1	-0.856	-0.895	31.749	-8.937	-8.937	0.000	0.000	0.000	0.000
256	A	256	HOH	0	-0.004	-0.001	26.127	-0.117	-0.117	0.000	0.000	0.000	0.000
257	A	257	HOH	0	-0.021	-0.010	24.206	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	HOH	0	0.003	-0.001	26.500	-0.205	-0.205	0.000	0.000	0.000	0.000
259	A	259	HOH	0	0.001	0.002	25.955	-0.156	-0.156	0.000	0.000	0.000	0.000
260	A	260	HOH	0	0.001	-0.003	25.676	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	261	HOH	0	-0.043	-0.030	15.054	0.214	0.214	0.000	0.000	0.000	0.000
262	A	262	HOH	0	-0.012	-0.013	15.943	0.236	0.236	0.000	0.000	0.000	0.000
263	A	263	HOH	0	0.019	0.010	31.702	0.012	0.012	0.000	0.000	0.000	0.000
264	A	264	HOH	0	-0.003	-0.001	29.234	-0.099	-0.099	0.000	0.000	0.000	0.000
265	A	265	HOH	0	-0.013	-0.010	25.920	0.201	0.201	0.000	0.000	0.000	0.000
266	A	267	HOH	0	-0.031	-0.023	20.647	-0.034	-0.034	0.000	0.000	0.000	0.000
267	A	268	HOH	0	-0.001	0.000	27.747	-0.131	-0.131	0.000	0.000	0.000	0.000
268	A	269	HOH	0	0.018	0.004	22.381	-0.111	-0.111	0.000	0.000	0.000	0.000
269	A	270	HOH	0	-0.005	0.002	18.318	0.097	0.097	0.000	0.000	0.000	0.000
270	A	271	HOH	0	0.001	-0.009	19.633	-0.240	-0.240	0.000	0.000	0.000	0.000
271	A	273	HOH	0	-0.008	-0.006	16.261	0.058	0.058	0.000	0.000	0.000	0.000
272	A	274	HOH	0	-0.009	-0.002	8.723	0.242	0.242	0.000	0.000	0.000	0.000
273	A	275	HOH	0	0.000	-0.002	20.255	-0.189	-0.189	0.000	0.000	0.000	0.000
274	A	277	HOH	0	-0.029	-0.016	22.953	0.272	0.272	0.000	0.000	0.000	0.000
275	A	278	HOH	0	0.015	0.004	25.530	-0.122	-0.122	0.000	0.000	0.000	0.000
276	A	279	HOH	0	0.001	0.001	9.695	0.721	0.721	0.000	0.000	0.000	0.000
277	A	280	HOH	0	0.021	0.015	34.314	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	281	HOH	0	0.022	0.012	21.077	0.132	0.132	0.000	0.000	0.000	0.000
279	A	282	HOH	0	-0.051	-0.032	20.830	-0.099	-0.099	0.000	0.000	0.000	0.000
280	A	284	HOH	0	0.011	0.003	33.714	0.034	0.034	0.000	0.000	0.000	0.000
281	A	285	HOH	0	0.018	0.017	34.615	-0.073	-0.073	0.000	0.000	0.000	0.000
282	A	287	HOH	0	-0.017	-0.009	33.639	0.066	0.066	0.000	0.000	0.000	0.000
283	A	288	HOH	0	0.042	0.026	16.055	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	289	HOH	0	-0.064	-0.044	40.453	0.040	0.040	0.000	0.000	0.000	0.000
285	A	290	HOH	0	-0.017	-0.013	18.183	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	291	HOH	0	0.007	0.001	26.879	-0.052	-0.052	0.000	0.000	0.000	0.000
287	A	292	HOH	0	-0.008	-0.012	34.090	-0.051	-0.051	0.000	0.000	0.000	0.000
288	A	293	HOH	0	-0.055	-0.029	11.266	0.753	0.753	0.000	0.000	0.000	0.000
289	A	294	HOH	0	-0.003	-0.004	9.916	-0.220	-0.220	0.000	0.000	0.000	0.000
290	A	295	HOH	0	-0.057	-0.052	32.596	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	296	HOH	0	0.014	0.005	21.001	0.307	0.307	0.000	0.000	0.000	0.000
292	A	297	HOH	0	0.035	0.023	23.247	0.054	0.054	0.000	0.000	0.000	0.000
293	A	298	HOH	0	-0.010	-0.003	25.349	-0.137	-0.137	0.000	0.000	0.000	0.000
294	A	300	HOH	0	-0.030	-0.021	19.550	0.319	0.319	0.000	0.000	0.000	0.000
295	A	301	HOH	0	-0.031	-0.016	37.722	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	302	HOH	0	-0.013	-0.017	13.480	0.098	0.098	0.000	0.000	0.000	0.000
297	A	303	HOH	0	0.005	0.006	19.742	0.029	0.029	0.000	0.000	0.000	0.000
298	A	304	HOH	0	-0.022	-0.022	28.933	0.079	0.079	0.000	0.000	0.000	0.000
299	A	307	HOH	0	-0.011	-0.009	27.919	0.095	0.095	0.000	0.000	0.000	0.000
300	A	308	HOH	0	-0.017	-0.012	27.379	-0.132	-0.132	0.000	0.000	0.000	0.000
301	A	310	HOH	0	-0.058	-0.039	32.975	0.115	0.115	0.000	0.000	0.000	0.000
302	A	311	HOH	0	0.025	0.013	30.526	0.146	0.146	0.000	0.000	0.000	0.000
303	A	312	HOH	0	-0.029	-0.018	33.514	-0.110	-0.110	0.000	0.000	0.000	0.000
304	A	314	HOH	0	0.018	0.007	14.860	0.336	0.336	0.000	0.000	0.000	0.000
305	A	315	HOH	0	-0.033	-0.017	31.141	0.096	0.096	0.000	0.000	0.000	0.000
306	A	316	HOH	0	0.006	0.002	18.433	-0.122	-0.122	0.000	0.000	0.000	0.000
307	A	317	HOH	0	-0.058	-0.033	24.028	0.073	0.073	0.000	0.000	0.000	0.000
308	A	319	HOH	0	-0.004	-0.003	18.077	-0.341	-0.341	0.000	0.000	0.000	0.000
309	A	320	HOH	0	0.012	0.000	33.310	-0.072	-0.072	0.000	0.000	0.000	0.000
310	A	321	HOH	0	-0.029	-0.023	22.448	-0.212	-0.212	0.000	0.000	0.000	0.000
311	A	322	HOH	0	-0.003	0.001	4.257	-5.283	-5.188	0.000	-0.038	-0.058	0.000
312	A	323	HOH	0	-0.030	-0.020	32.795	0.047	0.047	0.000	0.000	0.000	0.000
313	A	324	HOH	0	-0.012	-0.008	22.494	-0.198	-0.198	0.000	0.000	0.000	0.000
314	A	325	HOH	0	-0.031	-0.018	25.680	0.118	0.118	0.000	0.000	0.000	0.000
315	A	326	HOH	0	0.012	0.001	32.937	-0.106	-0.106	0.000	0.000	0.000	0.000
316	A	327	HOH	0	-0.023	-0.015	24.908	0.068	0.068	0.000	0.000	0.000	0.000
317	A	328	HOH	0	0.001	0.003	23.700	-0.208	-0.208	0.000	0.000	0.000	0.000
318	A	329	HOH	0	0.007	0.008	36.185	0.030	0.030	0.000	0.000	0.000	0.000
319	A	330	HOH	0	-0.026	-0.014	27.290	0.074	0.074	0.000	0.000	0.000	0.000
320	A	331	HOH	0	-0.064	-0.040	32.227	0.048	0.048	0.000	0.000	0.000	0.000
321	A	333	HOH	0	-0.041	-0.028	30.800	0.031	0.031	0.000	0.000	0.000	0.000
322	A	334	HOH	0	-0.015	-0.015	11.597	0.626	0.626	0.000	0.000	0.000	0.000
323	A	335	HOH	0	-0.006	0.001	9.646	0.805	0.805	0.000	0.000	0.000	0.000
324	A	338	HOH	0	-0.019	-0.027	2.566	-6.047	-4.194	0.494	-1.374	-0.972	-0.012
325	A	339	HOH	0	-0.008	-0.007	23.636	-0.210	-0.210	0.000	0.000	0.000	0.000
326	A	341	HOH	0	-0.014	-0.015	22.355	-0.160	-0.160	0.000	0.000	0.000	0.000
327	A	342	HOH	0	-0.028	-0.027	38.377	0.079	0.079	0.000	0.000	0.000	0.000
328	A	344	HOH	0	-0.044	-0.025	25.321	0.107	0.107	0.000	0.000	0.000	0.000
329	A	346	HOH	0	-0.027	-0.019	34.976	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	347	HOH	0	-0.032	-0.018	30.136	0.092	0.092	0.000	0.000	0.000	0.000
331	A	348	HOH	0	-0.032	-0.020	25.711	0.075	0.075	0.000	0.000	0.000	0.000
332	A	349	HOH	0	0.029	0.022	12.487	-0.625	-0.625	0.000	0.000	0.000	0.000
333	A	350	HOH	0	-0.017	-0.012	15.671	0.244	0.244	0.000	0.000	0.000	0.000
334	A	351	HOH	0	-0.007	-0.005	22.664	-0.101	-0.101	0.000	0.000	0.000	0.000
335	A	353	HOH	0	-0.055	-0.045	24.357	0.044	0.044	0.000	0.000	0.000	0.000
336	A	354	HOH	0	-0.037	-0.024	26.532	0.143	0.143	0.000	0.000	0.000	0.000
337	A	356	HOH	0	-0.029	-0.015	37.349	0.089	0.089	0.000	0.000	0.000	0.000
338	A	357	HOH	0	-0.031	-0.018	17.249	0.344	0.344	0.000	0.000	0.000	0.000
339	A	359	HOH	0	0.031	0.020	27.986	-0.181	-0.181	0.000	0.000	0.000	0.000
340	A	361	HOH	0	0.031	0.021	5.430	0.077	0.077	0.000	0.000	0.000	0.000
341	A	362	HOH	0	-0.038	-0.026	34.064	0.033	0.033	0.000	0.000	0.000	0.000
342	A	363	HOH	0	0.014	-0.001	16.381	0.101	0.101	0.000	0.000	0.000	0.000
343	A	364	HOH	0	-0.034	-0.018	25.715	0.070	0.070	0.000	0.000	0.000	0.000
344	A	365	HOH	0	-0.025	-0.014	27.091	0.170	0.170	0.000	0.000	0.000	0.000
345	A	366	HOH	0	-0.042	-0.023	19.740	0.046	0.046	0.000	0.000	0.000	0.000
346	A	368	HOH	0	0.004	0.006	5.015	1.536	1.536	0.000	0.000	0.000	0.000
347	A	370	HOH	0	0.009	0.013	17.488	-0.194	-0.194	0.000	0.000	0.000	0.000
348	A	371	HOH	0	-0.019	-0.024	20.428	0.098	0.098	0.000	0.000	0.000	0.000
349	A	372	HOH	0	-0.032	-0.020	33.406	-0.036	-0.036	0.000	0.000	0.000	0.000
350	A	373	HOH	0	-0.001	-0.002	25.956	-0.157	-0.157	0.000	0.000	0.000	0.000
351	A	374	HOH	0	-0.015	-0.026	28.425	0.004	0.004	0.000	0.000	0.000	0.000
352	A	375	HOH	0	-0.015	-0.007	18.026	0.263	0.263	0.000	0.000	0.000	0.000
353	A	376	HOH	0	-0.006	-0.002	21.570	0.023	0.023	0.000	0.000	0.000	0.000
354	A	377	HOH	0	-0.038	-0.017	31.922	-0.045	-0.045	0.000	0.000	0.000	0.000
355	A	382	HOH	0	-0.057	-0.041	25.392	0.127	0.127	0.000	0.000	0.000	0.000
356	A	386	HOH	0	0.007	0.007	16.846	-0.091	-0.091	0.000	0.000	0.000	0.000
357	A	387	HOH	0	0.001	-0.006	25.277	-0.112	-0.112	0.000	0.000	0.000	0.000
358	A	388	HOH	0	-0.012	-0.010	20.889	0.002	0.002	0.000	0.000	0.000	0.000
359	A	389	HOH	0	0.005	-0.002	28.426	0.139	0.139	0.000	0.000	0.000	0.000
360	A	390	HOH	0	-0.043	-0.022	26.164	0.135	0.135	0.000	0.000	0.000	0.000
361	A	392	HOH	0	0.002	-0.002	34.056	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	393	HOH	0	-0.007	-0.004	36.756	-0.072	-0.072	0.000	0.000	0.000	0.000
363	A	395	HOH	0	-0.029	-0.025	21.311	-0.137	-0.137	0.000	0.000	0.000	0.000
364	A	396	HOH	0	-0.020	-0.013	33.901	0.043	0.043	0.000	0.000	0.000	0.000
365	A	397	HOH	0	-0.007	-0.010	34.299	-0.076	-0.076	0.000	0.000	0.000	0.000
366	A	398	HOH	0	-0.006	0.009	31.370	0.013	0.013	0.000	0.000	0.000	0.000
367	A	399	HOH	0	-0.031	-0.017	24.182	0.038	0.038	0.000	0.000	0.000	0.000
368	A	400	HOH	0	-0.016	-0.013	17.928	0.242	0.242	0.000	0.000	0.000	0.000
369	A	401	HOH	0	-0.049	-0.035	11.282	0.187	0.187	0.000	0.000	0.000	0.000
370	A	402	HOH	0	0.008	0.004	28.984	-0.072	-0.072	0.000	0.000	0.000	0.000
371	A	403	HOH	0	-0.015	-0.009	34.123	0.100	0.100	0.000	0.000	0.000	0.000
372	A	404	HOH	0	-0.007	-0.002	32.703	-0.018	-0.018	0.000	0.000	0.000	0.000
373	A	405	HOH	0	-0.026	-0.013	8.302	1.109	1.109	0.000	0.000	0.000	0.000
374	A	406	HOH	0	-0.020	-0.011	40.039	0.038	0.038	0.000	0.000	0.000	0.000
375	A	408	HOH	0	-0.013	-0.010	27.682	0.144	0.144	0.000	0.000	0.000	0.000
376	A	410	HOH	0	-0.015	-0.019	34.471	0.009	0.009	0.000	0.000	0.000	0.000
377	A	411	HOH	0	-0.026	-0.022	16.559	0.335	0.335	0.000	0.000	0.000	0.000
378	A	412	HOH	0	-0.029	-0.019	15.877	0.130	0.130	0.000	0.000	0.000	0.000
379	A	413	HOH	0	-0.019	-0.012	24.547	0.065	0.065	0.000	0.000	0.000	0.000
380	A	414	HOH	0	-0.028	-0.021	23.831	0.088	0.088	0.000	0.000	0.000	0.000
381	A	415	HOH	0	-0.051	-0.035	29.763	0.131	0.131	0.000	0.000	0.000	0.000
382	A	417	HOH	0	-0.028	-0.017	13.596	0.658	0.658	0.000	0.000	0.000	0.000
383	A	418	HOH	0	-0.034	-0.021	29.023	0.133	0.133	0.000	0.000	0.000	0.000
384	A	419	HOH	0	0.018	0.023	14.231	0.462	0.462	0.000	0.000	0.000	0.000
385	A	420	HOH	0	-0.051	-0.037	36.217	0.080	0.080	0.000	0.000	0.000	0.000
386	A	421	HOH	0	-0.009	0.004	30.093	0.023	0.023	0.000	0.000	0.000	0.000
387	A	422	HOH	0	-0.037	-0.018	14.619	0.433	0.433	0.000	0.000	0.000	0.000
388	A	423	HOH	0	-0.005	-0.004	36.275	0.071	0.071	0.000	0.000	0.000	0.000
389	A	424	HOH	0	-0.040	-0.023	28.594	-0.047	-0.047	0.000	0.000	0.000	0.000
390	A	425	HOH	0	-0.028	-0.015	17.767	-0.407	-0.407	0.000	0.000	0.000	0.000
391	A	426	HOH	0	-0.027	-0.041	17.421	0.002	0.002	0.000	0.000	0.000	0.000
392	A	427	HOH	0	0.037	0.019	21.305	0.022	0.022	0.000	0.000	0.000	0.000
393	A	428	HOH	0	-0.054	-0.047	25.613	0.132	0.132	0.000	0.000	0.000	0.000
394	A	429	HOH	0	-0.047	-0.046	29.052	-0.129	-0.129	0.000	0.000	0.000	0.000
395	A	430	HOH	0	-0.032	-0.026	32.292	0.071	0.071	0.000	0.000	0.000	0.000
396	A	431	HOH	0	-0.023	-0.012	28.672	0.086	0.086	0.000	0.000	0.000	0.000
397	A	432	HOH	0	0.004	0.001	2.027	-18.461	-17.831	4.394	-2.791	-2.234	-0.041
398	A	433	HOH	0	0.026	0.018	33.349	0.105	0.105	0.000	0.000	0.000	0.000
399	A	434	HOH	0	-0.009	0.012	11.120	-0.462	-0.462	0.000	0.000	0.000	0.000
400	A	435	HOH	0	0.004	-0.003	3.338	-3.348	-3.135	0.007	-0.109	-0.111	-0.001
401	A	436	HOH	0	-0.006	-0.020	35.134	-0.036	-0.036	0.000	0.000	0.000	0.000
402	A	438	HOH	0	-0.017	-0.012	38.276	0.035	0.035	0.000	0.000	0.000	0.000
403	A	439	HOH	0	-0.033	-0.028	20.278	0.200	0.200	0.000	0.000	0.000	0.000
404	A	441	HOH	0	-0.019	-0.011	30.595	-0.052	-0.052	0.000	0.000	0.000	0.000
405	A	444	HOH	0	-0.011	-0.013	12.020	0.201	0.201	0.000	0.000	0.000	0.000
406	A	446	HOH	0	-0.014	-0.007	36.108	-0.093	-0.093	0.000	0.000	0.000	0.000
407	A	447	HOH	0	0.023	0.001	37.281	-0.019	-0.019	0.000	0.000	0.000	0.000
408	A	449	HOH	0	0.027	0.015	25.848	-0.057	-0.057	0.000	0.000	0.000	0.000
409	A	452	HOH	0	-0.021	-0.011	28.243	-0.057	-0.057	0.000	0.000	0.000	0.000
410	A	453	HOH	0	-0.035	-0.017	26.285	0.140	0.140	0.000	0.000	0.000	0.000
411	A	455	HOH	0	0.016	0.022	33.893	0.043	0.043	0.000	0.000	0.000	0.000
412	A	456	HOH	0	-0.021	-0.027	11.540	-0.597	-0.597	0.000	0.000	0.000	0.000
413	A	457	HOH	0	-0.020	-0.009	18.765	-0.283	-0.283	0.000	0.000	0.000	0.000
414	A	459	HOH	0	-0.003	-0.004	24.520	0.114	0.114	0.000	0.000	0.000	0.000
415	A	460	HOH	0	-0.032	-0.027	26.225	0.115	0.115	0.000	0.000	0.000	0.000
416	A	462	HOH	0	-0.011	-0.010	23.328	-0.058	-0.058	0.000	0.000	0.000	0.000
417	A	464	HOH	0	-0.025	-0.015	42.432	0.007	0.007	0.000	0.000	0.000	0.000
418	A	465	HOH	0	0.004	-0.010	38.289	-0.065	-0.065	0.000	0.000	0.000	0.000
419	A	467	HOH	0	0.012	0.016	23.635	-0.116	-0.116	0.000	0.000	0.000	0.000
420	A	468	HOH	0	-0.036	-0.023	14.805	0.483	0.483	0.000	0.000	0.000	0.000
421	A	469	HOH	0	0.024	0.017	16.527	-0.169	-0.169	0.000	0.000	0.000	0.000
422	A	470	HOH	0	-0.030	-0.018	29.285	0.076	0.076	0.000	0.000	0.000	0.000
423	A	471	HOH	0	-0.026	-0.017	17.661	0.292	0.292	0.000	0.000	0.000	0.000
424	A	472	HOH	0	0.009	0.005	26.315	0.076	0.076	0.000	0.000	0.000	0.000
425	A	474	HOH	0	-0.047	-0.048	35.484	0.065	0.065	0.000	0.000	0.000	0.000
426	A	504	HOH	0	0.039	0.032	24.772	-0.033	-0.033	0.000	0.000	0.000	0.000
427	A	515	HOH	0	-0.018	-0.001	19.081	-0.123	-0.123	0.000	0.000	0.000	0.000
428	A	516	HOH	0	-0.038	-0.031	28.955	0.125	0.125	0.000	0.000	0.000	0.000
429	A	523	HOH	0	-0.030	-0.014	18.868	-0.220	-0.220	0.000	0.000	0.000	0.000
430	A	525	HOH	0	0.025	0.014	21.074	-0.056	-0.056	0.000	0.000	0.000	0.000
431	A	532	HOH	0	0.028	0.020	33.487	-0.138	-0.138	0.000	0.000	0.000	0.000
432	A	540	HOH	0	-0.001	-0.002	33.361	0.025	0.025	0.000	0.000	0.000	0.000
433	A	548	HOH	0	0.000	0.001	13.909	0.077	0.077	0.000	0.000	0.000	0.000
434	A	550	HOH	0	-0.006	0.003	30.490	0.033	0.033	0.000	0.000	0.000	0.000
435	A	554	HOH	0	-0.024	-0.015	32.377	-0.048	-0.048	0.000	0.000	0.000	0.000
436	A	563	HOH	0	0.050	0.035	10.654	-0.639	-0.639	0.000	0.000	0.000	0.000
437	A	567	HOH	0	-0.044	-0.038	42.401	-0.013	-0.013	0.000	0.000	0.000	0.000
438	A	569	HOH	0	0.026	0.007	1.870	-21.500	-24.461	9.218	-3.235	-3.022	-0.045
439	A	570	HOH	0	0.039	0.018	16.588	-0.251	-0.251	0.000	0.000	0.000	0.000
440	A	574	HOH	0	-0.034	-0.025	11.235	0.039	0.039	0.000	0.000	0.000	0.000
441	A	577	HOH	0	0.039	0.026	33.415	-0.077	-0.077	0.000	0.000	0.000	0.000
442	A	578	HOH	0	-0.099	-0.078	32.567	-0.119	-0.119	0.000	0.000	0.000	0.000
443	A	580	HOH	0	0.001	0.011	26.267	-0.067	-0.067	0.000	0.000	0.000	0.000
444	A	584	HOH	0	-0.001	-0.003	1.972	-19.314	-20.950	5.996	-2.483	-1.877	-0.033
445	A	586	HOH	0	-0.011	-0.002	40.575	0.039	0.039	0.000	0.000	0.000	0.000
446	A	587	HOH	0	0.003	0.008	33.897	0.003	0.003	0.000	0.000	0.000	0.000
447	A	589	HOH	0	0.041	0.028	20.465	-0.139	-0.139	0.000	0.000	0.000	0.000
448	A	591	HOH	0	-0.033	-0.026	21.101	0.082	0.082	0.000	0.000	0.000	0.000
449	A	592	HOH	0	-0.031	-0.018	14.341	-0.054	-0.054	0.000	0.000	0.000	0.000
450	A	594	HOH	0	0.027	0.017	21.418	-0.270	-0.270	0.000	0.000	0.000	0.000
451	A	595	HOH	0	0.026	0.016	13.720	-0.561	-0.561	0.000	0.000	0.000	0.000
452	A	596	HOH	0	-0.009	-0.012	24.508	0.093	0.093	0.000	0.000	0.000	0.000
453	A	603	HOH	0	-0.016	-0.012	21.563	-0.085	-0.085	0.000	0.000	0.000	0.000
454	A	604	HOH	0	0.025	0.011	30.561	0.052	0.052	0.000	0.000	0.000	0.000
455	A	606	HOH	0	0.019	0.007	20.032	-0.286	-0.286	0.000	0.000	0.000	0.000
456	A	607	HOH	0	-0.022	-0.024	10.815	0.209	0.209	0.000	0.000	0.000	0.000
457	A	610	HOH	0	0.029	0.023	26.270	-0.103	-0.103	0.000	0.000	0.000	0.000
458	A	616	HOH	0	0.008	-0.015	23.555	-0.025	-0.025	0.000	0.000	0.000	0.000
459	A	618	HOH	0	-0.036	-0.023	37.708	0.031	0.031	0.000	0.000	0.000	0.000
460	A	623	HOH	0	0.006	-0.009	36.421	-0.092	-0.092	0.000	0.000	0.000	0.000
461	A	630	HOH	0	-0.021	-0.036	14.562	0.117	0.117	0.000	0.000	0.000	0.000
462	A	634	HOH	0	-0.017	-0.010	43.432	0.026	0.026	0.000	0.000	0.000	0.000
463	A	647	HOH	0	-0.033	-0.016	9.619	0.200	0.200	0.000	0.000	0.000	0.000
464	A	648	HOH	0	-0.034	-0.020	31.617	0.086	0.086	0.000	0.000	0.000	0.000
465	A	651	HOH	0	-0.016	-0.015	38.009	0.014	0.014	0.000	0.000	0.000	0.000
466	A	658	HOH	0	0.001	0.003	15.611	0.224	0.224	0.000	0.000	0.000	0.000
467	A	659	HOH	0	-0.009	-0.035	18.075	-0.356	-0.356	0.000	0.000	0.000	0.000
468	A	664	HOH	0	-0.052	-0.035	27.991	-0.006	-0.006	0.000	0.000	0.000	0.000
469	A	670	HOH	0	-0.026	-0.016	11.124	0.908	0.908	0.000	0.000	0.000	0.000
470	A	671	HOH	0	-0.013	-0.006	26.647	0.087	0.087	0.000	0.000	0.000	0.000
471	A	680	HOH	0	-0.052	-0.026	11.082	0.172	0.172	0.000	0.000	0.000	0.000
472	A	682	HOH	0	-0.034	-0.014	18.327	0.236	0.236	0.000	0.000	0.000	0.000
473	A	683	HOH	0	-0.020	-0.023	26.828	0.100	0.100	0.000	0.000	0.000	0.000
474	A	687	HOH	0	0.019	0.015	25.536	-0.038	-0.038	0.000	0.000	0.000	0.000
475	A	688	HOH	0	-0.023	-0.029	33.684	0.010	0.010	0.000	0.000	0.000	0.000
476	A	713	HOH	0	-0.048	-0.023	12.400	0.085	0.085	0.000	0.000	0.000	0.000
477	A	715	HOH	0	-0.024	-0.023	3.064	-7.116	-6.053	0.106	-0.651	-0.518	-0.006
478	A	731	HOH	0	-0.059	-0.047	24.173	-0.113	-0.113	0.000	0.000	0.000	0.000
479	A	733	HOH	0	-0.063	-0.045	21.141	0.167	0.167	0.000	0.000	0.000	0.000
480	A	735	HOH	0	0.031	0.019	20.390	-0.061	-0.061	0.000	0.000	0.000	0.000
481	A	738	HOH	0	-0.041	-0.033	34.831	-0.032	-0.032	0.000	0.000	0.000	0.000
482	A	740	HOH	0	-0.053	-0.044	22.104	0.168	0.168	0.000	0.000	0.000	0.000
483	A	741	HOH	0	0.008	0.004	28.210	0.054	0.054	0.000	0.000	0.000	0.000
484	A	742	HOH	0	0.040	0.020	24.298	-0.168	-0.168	0.000	0.000	0.000	0.000

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