FMO DATABASE

FMODB ID: PG5K1

Calculation Name: 1X54-A-Xray26

Preferred Name:

Target Type:

Ligand Name: 4-amino-1,4-dioxobutan-2-aminium adenosine-5'-monophosphate

ligand 3-letter code: 4AD

PDB ID: 1X54

Chain ID: A

ChEMBL ID:

UniProt ID: O57980

Base Structure: X-ray

Registration Date: 2018-07-26

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	670
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-9478056.001194
FMO2-HF: Nuclear repulsion	9283372.797081
FMO2-HF: Total energy	-194683.204113
FMO2-MP2: Total energy	-195248.968604

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:MET)

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

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.
-13.616	-8.766	1.552	-2.371	-4.026	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.021

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	GLU	-1	-0.869	-0.939	2.568	-14.534	-10.608	1.535	-2.218	-3.242	-0.015
4	A	4	LYS	1	0.751	0.882	3.807	0.376	0.658	0.000	0.004	-0.286	0.000
5	A	5	VAL	0	0.018	0.016	6.071	-0.322	-0.322	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.000	0.006	5.621	0.619	0.619	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.013	-0.013	11.447	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.012	0.009	14.127	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.795	-0.880	11.346	-0.751	-0.751	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.018	0.003	14.948	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.985	1.015	17.182	0.345	0.345	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.059	0.028	20.512	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.832	-0.929	21.618	-0.233	-0.233	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.093	-0.033	15.814	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.856	-0.919	19.844	-0.174	-0.174	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.027	0.007	21.865	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.868	0.942	16.810	0.395	0.395	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.927	0.951	14.450	0.357	0.357	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.004	0.007	12.047	-0.109	-0.109	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.925	0.955	4.481	0.149	0.268	-0.001	-0.007	-0.111	0.000
21	A	21	LEU	0	0.002	0.001	8.914	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.005	-0.010	7.392	0.088	0.088	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.006	0.014	9.373	0.071	0.071	0.000	0.000	0.000	0.000
24	A	24	TRP	0	-0.011	-0.001	10.554	0.038	0.038	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.035	-0.003	15.413	-0.066	-0.066	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.016	0.010	18.669	0.012	0.012	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.019	0.002	21.074	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.023	-0.011	22.861	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	29	MET	0	0.025	0.008	24.871	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.977	1.009	27.538	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.048	0.046	29.048	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.017	0.026	30.924	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.906	0.934	32.340	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.947	0.999	27.103	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.004	0.019	23.794	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.017	-0.009	24.080	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.032	0.013	18.988	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.006	0.000	20.470	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.014	0.001	14.199	0.037	0.037	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.846	0.905	15.106	-0.508	-0.508	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.655	-0.834	11.302	0.389	0.389	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.030	-0.024	11.713	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.050	-0.025	12.285	-0.107	-0.107	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.053	0.041	15.100	-0.069	-0.069	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.063	-0.037	16.728	0.064	0.064	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.044	0.043	16.310	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.041	-0.011	18.823	0.052	0.052	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.022	0.012	17.775	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.015	-0.008	19.816	0.025	0.025	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.033	0.013	20.525	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.002	-0.014	23.099	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.931	0.956	25.421	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.024	-0.004	27.257	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.058	0.051	22.575	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.004	0.019	20.824	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.044	0.052	23.037	0.019	0.019	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.950	-1.008	25.404	0.112	0.112	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.914	-0.949	23.566	0.224	0.224	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.031	0.004	19.881	0.029	0.029	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.036	-0.015	22.399	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.816	-0.900	24.896	0.137	0.137	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.903	0.954	19.044	-0.289	-0.289	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.041	0.020	21.501	0.016	0.016	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.794	0.886	22.441	-0.116	-0.116	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.908	0.968	24.331	-0.237	-0.237	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.025	0.015	18.569	0.020	0.020	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.094	0.055	22.232	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.855	0.915	21.344	-0.182	-0.182	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.725	-0.837	17.949	0.443	0.443	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.002	0.007	17.684	0.055	0.055	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.010	0.019	12.426	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.008	-0.016	12.950	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.024	0.018	7.531	0.119	0.119	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.033	-0.019	10.788	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.872	-0.924	10.422	-0.307	-0.307	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.030	-0.001	13.400	0.070	0.070	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.013	0.013	15.857	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.018	0.007	16.918	0.047	0.047	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.801	0.899	19.482	0.049	0.049	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.003	-0.002	23.228	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.852	-0.950	25.194	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.844	-0.923	27.130	-0.080	-0.080	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.873	0.957	29.663	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.061	-0.023	24.388	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.042	0.017	22.972	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.053	0.034	22.702	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.041	0.052	23.716	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.038	0.019	21.260	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.728	-0.823	21.040	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.017	0.007	15.919	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	91	HIS	0	-0.100	-0.051	19.148	0.041	0.041	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.014	-0.012	17.305	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.911	-0.947	17.367	-0.076	-0.076	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.947	0.981	12.457	-0.238	-0.238	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.010	-0.002	15.193	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.986	-0.983	10.292	0.780	0.780	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.025	-0.026	13.383	0.041	0.041	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.032	-0.005	9.219	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.016	-0.018	13.542	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.007	-0.008	16.651	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.025	-0.010	19.144	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.032	-0.017	21.796	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.888	-0.940	25.373	0.203	0.203	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.004	0.005	21.267	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.045	0.019	24.655	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.045	0.007	24.552	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.044	0.025	26.690	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.920	-0.981	26.508	0.156	0.156	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.034	0.030	27.225	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.023	-0.026	26.561	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.920	-0.955	29.440	0.079	0.079	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.011	-0.008	32.633	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.054	-0.019	31.891	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.021	0.009	33.897	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.071	0.020	33.397	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.753	-0.866	33.081	0.111	0.111	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.020	0.029	30.241	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.043	-0.029	28.443	0.017	0.017	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.032	-0.015	28.393	0.015	0.015	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.835	-0.885	29.461	0.160	0.160	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.071	-0.035	26.272	0.022	0.022	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.857	0.924	25.070	-0.146	-0.146	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.065	0.021	21.517	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.051	-0.020	20.654	0.049	0.049	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.065	0.023	21.795	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.009	0.020	19.172	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.844	0.934	17.397	-0.495	-0.495	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.055	0.002	19.013	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.062	0.023	21.193	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.991	1.007	22.195	-0.085	-0.085	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.014	0.021	23.212	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.027	-0.034	18.727	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.005	0.004	20.510	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.004	0.009	22.538	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.049	-0.016	19.910	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.917	0.970	16.402	-0.086	-0.086	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.021	0.010	20.369	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.816	0.903	23.150	-0.082	-0.082	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.836	-0.909	16.982	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.007	0.000	21.334	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.014	0.022	22.807	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.009	-0.005	23.546	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.027	0.006	21.029	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.020	0.013	23.271	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.046	0.008	26.509	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.905	0.946	21.302	0.073	0.073	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.786	-0.832	24.236	-0.167	-0.167	0.000	0.000	0.000	0.000
148	A	148	TRP	0	0.019	0.013	27.241	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.018	0.002	29.494	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.020	0.002	26.342	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.932	0.971	30.089	0.120	0.120	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.736	-0.824	32.175	-0.070	-0.070	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.016	0.002	33.769	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	TRP	0	-0.020	-0.021	33.136	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	HIS	0	-0.040	-0.024	32.181	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.781	-0.865	26.083	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.009	0.008	30.377	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.004	0.002	25.554	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.048	0.039	30.412	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.019	0.047	32.332	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.033	0.007	30.768	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.034	-0.015	34.150	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.005	0.004	36.776	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.007	-0.023	40.076	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.076	0.059	43.202	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.045	-0.013	43.184	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.015	0.011	41.036	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.721	-0.817	41.907	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.074	0.060	44.705	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.040	-0.001	45.712	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.024	-0.011	46.763	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.034	-0.013	42.128	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.012	0.027	41.668	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.022	-0.001	37.350	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.941	0.986	40.778	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.006	-0.003	36.802	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.918	0.945	40.930	-0.067	-0.067	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.012	0.000	36.643	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.019	0.010	36.717	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.909	-0.954	42.218	0.044	0.044	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.943	0.973	43.878	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.057	-0.035	43.664	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.018	0.022	39.746	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.025	-0.001	40.800	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.044	-0.006	34.645	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.163	-0.114	35.424	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.053	0.008	36.422	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.029	-0.042	36.802	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.085	0.028	34.733	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLN	0	0.012	0.023	36.862	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.010	0.002	39.750	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.023	0.006	37.782	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.025	-0.006	34.731	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.716	-0.808	38.692	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.022	0.010	41.231	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.014	0.005	37.556	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.001	-0.002	39.659	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.032	-0.012	41.348	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.040	0.001	40.869	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.038	-0.030	35.093	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.871	-0.913	38.754	-0.058	-0.058	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.844	0.935	37.683	0.071	0.071	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.021	-0.001	35.132	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.002	-0.022	26.381	0.009	0.009	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.008	0.005	30.484	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.004	0.007	25.111	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.033	-0.017	27.914	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.008	0.020	27.841	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.020	-0.009	30.191	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.025	-0.022	30.773	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.826	0.896	35.893	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.017	-0.003	38.856	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.895	-0.951	40.402	0.039	0.039	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.963	0.962	41.474	-0.046	-0.046	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.010	0.008	43.828	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.963	0.989	41.082	-0.075	-0.075	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.004	-0.030	41.346	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	ARG	1	1.000	0.994	38.526	-0.034	-0.034	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.864	0.923	37.540	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	220	HIS	0	0.060	0.073	38.002	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.006	0.019	31.338	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.022	-0.028	34.971	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.835	-0.909	28.563	0.105	0.105	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.042	-0.019	30.824	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	TRP	0	0.015	0.005	24.945	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.004	-0.009	29.689	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.008	0.005	29.334	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.715	-0.802	31.899	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.010	0.010	33.667	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.729	-0.860	36.618	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.027	0.007	39.262	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.036	0.010	41.734	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	TRP	0	-0.099	-0.060	44.771	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.031	0.011	41.179	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.815	-0.872	46.661	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.028	0.007	46.972	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	TRP	0	0.002	0.000	46.998	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.765	-0.877	45.593	-0.037	-0.037	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.002	-0.004	40.665	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	MET	0	-0.018	0.003	42.156	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.859	0.946	42.730	0.043	0.043	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.011	0.012	37.945	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.773	-0.866	38.273	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.699	-0.835	37.983	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.837	-0.897	37.821	-0.059	-0.059	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.028	0.027	31.629	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.003	-0.011	33.409	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	SER	0	0.005	-0.001	34.083	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.052	-0.022	27.688	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.069	-0.033	29.033	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.021	0.012	29.564	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.015	-0.011	31.143	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.787	0.882	24.059	0.153	0.153	0.000	0.000	0.000	0.000
254	A	254	THR	0	0.012	-0.025	25.899	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.027	-0.009	27.178	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.904	-0.928	26.997	-0.141	-0.141	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.026	0.002	22.418	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.821	0.910	20.153	0.079	0.079	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.965	1.002	24.920	0.067	0.067	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.942	0.980	20.183	0.033	0.033	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.756	-0.880	21.389	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.036	0.014	25.574	0.012	0.012	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.826	-0.906	28.989	-0.025	-0.025	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.134	-0.046	24.658	0.007	0.007	0.000	0.000	0.000	0.000
265	A	265	PHE	0	-0.071	-0.043	26.587	0.014	0.014	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.744	0.865	31.770	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.880	-0.927	34.484	0.011	0.011	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.879	-0.930	37.247	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.028	-0.030	32.975	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.025	-0.025	36.739	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.026	-0.019	39.081	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.028	-0.003	32.716	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.916	0.952	33.815	0.053	0.053	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.052	-0.023	37.732	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.078	-0.038	36.699	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.798	-0.909	37.564	-0.068	-0.068	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.034	0.015	39.242	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	PRO	0	-0.039	-0.012	42.489	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.032	-0.014	38.621	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	PRO	0	-0.010	0.005	44.860	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.798	0.882	45.526	0.029	0.029	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.003	0.008	49.815	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	SER	0	0.033	0.029	51.740	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	TYR	0	0.017	-0.033	52.976	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.764	-0.876	54.385	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.815	-0.904	55.616	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.022	-0.007	52.813	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.013	-0.002	54.663	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.881	-0.929	57.498	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.046	-0.026	54.006	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.009	0.001	52.780	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	GLN	0	-0.032	-0.025	56.762	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.134	-0.074	58.987	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.725	0.846	52.911	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.041	-0.017	58.759	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.030	-0.011	55.208	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.054	-0.028	58.423	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.010	-0.001	55.846	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.885	-0.938	58.943	0.006	0.006	0.000	0.000	0.000	0.000
300	A	300	TRP	0	-0.037	-0.035	59.247	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.007	-0.021	58.363	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.813	-0.878	56.369	0.013	0.013	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.869	-0.915	50.196	0.013	0.013	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.015	0.011	49.926	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.062	0.040	48.731	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	ALA	0	-0.060	-0.053	44.987	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	ASP	-1	-0.955	-0.982	46.649	0.021	0.021	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.790	-0.887	49.348	0.016	0.016	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.747	-0.852	44.791	0.011	0.011	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.891	0.946	43.019	-0.025	-0.025	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.075	0.055	47.368	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.039	0.028	49.299	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.105	-0.071	44.403	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.920	-0.940	47.287	0.007	0.007	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.870	-0.913	49.372	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.026	-0.001	46.391	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.804	-0.884	44.796	-0.018	-0.018	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.840	0.882	41.577	0.025	0.025	0.000	0.000	0.000	0.000
319	A	319	PRO	0	-0.014	-0.014	38.724	0.003	0.003	0.000	0.000	0.000	0.000
320	A	320	PHE	0	0.014	0.019	41.876	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	321	PHE	0	-0.023	-0.009	42.449	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	VAL	0	0.011	0.018	46.450	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	TYR	0	-0.014	-0.039	48.511	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.013	0.018	50.779	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	TYR	0	-0.015	-0.033	48.385	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.035	0.029	53.640	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.898	0.928	54.684	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	HIS	0	-0.002	-0.021	54.485	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	ILE	0	-0.032	0.019	52.624	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.841	0.922	47.030	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.002	0.001	47.335	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	PHE	0	0.063	0.011	47.161	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	TYR	0	-0.036	-0.014	44.319	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	334	MET	0	-0.049	-0.002	46.597	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.800	0.909	50.582	0.015	0.015	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.824	-0.898	53.061	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.850	-0.938	56.320	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.067	-0.027	56.922	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	ASN	0	-0.024	-0.020	59.786	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.786	-0.850	60.479	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	341	PRO	0	0.059	0.033	59.950	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.768	0.876	60.231	0.004	0.004	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.812	0.899	56.361	0.007	0.007	0.000	0.000	0.000	0.000
344	A	344	VAL	0	-0.003	0.008	52.091	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.009	-0.011	51.423	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.012	-0.014	48.357	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	SER	0	0.023	-0.007	45.101	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.493	-0.647	43.996	0.004	0.004	0.000	0.000	0.000	0.000
349	A	349	MET	0	-0.009	0.017	39.249	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.014	-0.014	41.514	0.004	0.004	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.000	-0.004	38.636	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	352	PRO	0	0.050	0.024	39.950	0.003	0.003	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.703	-0.819	39.602	0.003	0.003	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.031	0.019	42.107	0.004	0.004	0.000	0.000	0.000	0.000
355	A	355	TYR	0	-0.107	-0.053	36.713	0.002	0.002	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.061	0.045	40.787	0.003	0.003	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.524	-0.774	40.930	0.009	0.009	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.037	-0.032	36.496	0.005	0.005	0.000	0.000	0.000	0.000
359	A	359	ILE	0	-0.007	-0.001	36.941	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	GLY	0	0.058	0.049	39.384	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.036	0.018	41.180	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	362	SER	0	0.013	0.000	43.323	0.003	0.003	0.000	0.000	0.000	0.000
363	A	363	GLN	0	0.058	0.038	45.699	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.716	0.843	41.945	0.014	0.014	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.685	-0.785	48.751	-0.010	-0.010	0.000	0.000	0.000	0.000
366	A	366	ASP	-1	-0.750	-0.862	51.100	-0.016	-0.016	0.000	0.000	0.000	0.000
367	A	367	ASP	-1	-0.771	-0.878	52.661	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	368	TYR	0	0.003	-0.013	54.995	0.002	0.002	0.000	0.000	0.000	0.000
369	A	369	ASP	-1	-0.912	-0.949	56.370	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	370	LYS	1	0.878	0.945	57.294	0.010	0.010	0.000	0.000	0.000	0.000
371	A	371	LEU	0	0.030	0.021	50.873	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	LEU	0	-0.024	-0.010	55.060	0.002	0.002	0.000	0.000	0.000	0.000
373	A	373	ASN	0	-0.067	-0.053	56.815	0.002	0.002	0.000	0.000	0.000	0.000
374	A	374	ARG	1	0.779	0.890	53.736	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	375	ILE	0	-0.011	-0.018	51.758	0.002	0.002	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.044	-0.025	54.945	0.002	0.002	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.904	-0.937	58.382	0.006	0.006	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.914	-0.951	53.756	0.012	0.012	0.000	0.000	0.000	0.000
379	A	379	GLY	0	-0.060	-0.021	55.259	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	MET	0	-0.104	-0.036	49.692	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.868	-0.954	53.076	0.015	0.015	0.000	0.000	0.000	0.000
382	A	382	PRO	0	0.023	-0.006	52.681	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	LYS	1	0.920	0.961	52.813	-0.012	-0.012	0.000	0.000	0.000	0.000
384	A	384	ASP	-1	-0.883	-0.926	48.552	0.021	0.021	0.000	0.000	0.000	0.000
385	A	385	TYR	0	-0.074	-0.046	46.796	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.897	-0.932	49.574	0.002	0.002	0.000	0.000	0.000	0.000
387	A	387	TRP	0	-0.025	-0.022	42.293	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	388	TYR	0	-0.054	-0.054	45.225	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	LEU	0	0.011	-0.002	47.915	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	390	ASP	-1	-0.732	-0.858	49.354	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	391	LEU	0	-0.059	-0.013	44.951	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	392	ARG	1	0.751	0.879	47.560	0.006	0.006	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.874	0.940	52.523	0.005	0.005	0.000	0.000	0.000	0.000
394	A	394	TYR	0	-0.092	-0.058	50.752	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.010	0.013	50.904	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	396	SER	0	-0.010	-0.008	50.656	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	397	VAL	0	-0.005	0.010	47.479	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	398	PRO	0	0.001	0.009	49.762	0.002	0.002	0.000	0.000	0.000	0.000
399	A	399	HIS	1	0.745	0.858	44.860	0.016	0.016	0.000	0.000	0.000	0.000
400	A	400	SER	0	0.036	0.003	44.818	0.004	0.004	0.000	0.000	0.000	0.000
401	A	401	GLY	0	0.011	0.008	41.228	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	402	PHE	0	0.019	0.002	36.121	0.003	0.003	0.000	0.000	0.000	0.000
403	A	403	GLY	0	-0.016	-0.005	36.572	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	404	LEU	0	0.009	0.004	31.853	0.002	0.002	0.000	0.000	0.000	0.000
405	A	405	GLY	0	0.023	0.010	33.545	0.003	0.003	0.000	0.000	0.000	0.000
406	A	406	VAL	0	-0.005	-0.008	27.186	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	GLU	-1	-0.792	-0.895	28.529	0.052	0.052	0.000	0.000	0.000	0.000
408	A	408	ARG	1	0.853	0.931	30.890	-0.026	-0.026	0.000	0.000	0.000	0.000
409	A	409	LEU	0	0.064	0.042	30.657	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	VAL	0	-0.026	-0.019	27.468	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	ALA	0	-0.024	-0.022	30.326	0.001	0.001	0.000	0.000	0.000	0.000
412	A	412	TRP	0	0.029	0.020	32.991	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	VAL	0	0.012	0.009	29.903	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	414	LEU	0	-0.041	-0.023	27.149	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	415	LYS	1	0.955	0.986	31.765	-0.010	-0.010	0.000	0.000	0.000	0.000
416	A	416	LEU	0	-0.052	-0.005	29.683	0.006	0.006	0.000	0.000	0.000	0.000
417	A	417	ASP	-1	-0.836	-0.912	34.006	0.067	0.067	0.000	0.000	0.000	0.000
418	A	418	HIS	0	-0.025	-0.022	34.702	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	ILE	0	0.046	0.026	32.957	0.004	0.004	0.000	0.000	0.000	0.000
420	A	420	ARG	1	0.860	0.910	31.563	-0.087	-0.087	0.000	0.000	0.000	0.000
421	A	421	TRP	0	-0.107	-0.049	29.016	0.017	0.017	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.057	0.028	27.532	0.007	0.007	0.000	0.000	0.000	0.000
423	A	423	ALA	0	0.036	0.028	26.772	-0.006	-0.006	0.000	0.000	0.000	0.000
424	A	424	LEU	0	0.032	0.017	19.691	0.009	0.009	0.000	0.000	0.000	0.000
425	A	425	PHE	0	-0.006	-0.004	21.050	0.025	0.025	0.000	0.000	0.000	0.000
426	A	426	PRO	0	0.003	0.020	26.137	-0.008	-0.008	0.000	0.000	0.000	0.000
427	A	427	ARG	1	0.868	0.964	27.642	-0.146	-0.146	0.000	0.000	0.000	0.000
428	A	428	THR	0	0.006	-0.004	32.359	-0.010	-0.010	0.000	0.000	0.000	0.000
429	A	429	PRO	0	-0.003	-0.003	35.971	0.005	0.005	0.000	0.000	0.000	0.000
430	A	430	ALA	0	-0.083	-0.038	38.589	0.001	0.001	0.000	0.000	0.000	0.000
431	A	431	ARG	1	0.678	0.818	33.140	-0.126	-0.126	0.000	0.000	0.000	0.000
432	A	432	LEU	0	0.043	0.012	32.206	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	433	TYR	0	0.007	0.006	28.499	0.011	0.011	0.000	0.000	0.000	0.000
434	A	434	PRO	-1	-0.785	-0.844	25.749	0.191	0.191	0.000	0.000	0.000	0.000
435	A	2000	MG2	2	0.447	1.518	43.409	-0.024	-0.024	0.000	0.000	0.000	0.000
436	A	2001	4AD	0	0.040	-0.093	34.910	0.020	0.020	0.000	0.000	0.000	0.000
437	A	2002	MPD	0	-0.040	-0.017	53.898	0.000	0.000	0.000	0.000	0.000	0.000
438	A	1001	HOH	0	-0.013	-0.012	32.811	0.002	0.002	0.000	0.000	0.000	0.000
439	A	1002	HOH	0	-0.020	-0.019	27.566	0.005	0.005	0.000	0.000	0.000	0.000
440	A	1003	HOH	0	-0.003	-0.012	38.828	0.002	0.002	0.000	0.000	0.000	0.000
441	A	1004	HOH	0	-0.048	-0.034	25.312	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	1005	HOH	0	0.014	0.003	31.284	0.003	0.003	0.000	0.000	0.000	0.000
443	A	1006	HOH	0	-0.036	-0.029	27.458	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	1007	HOH	0	0.003	0.001	25.513	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	1008	HOH	0	0.006	-0.016	42.791	0.000	0.000	0.000	0.000	0.000	0.000
446	A	1009	HOH	0	-0.021	-0.019	50.597	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	1010	HOH	0	-0.032	-0.020	33.171	0.000	0.000	0.000	0.000	0.000	0.000
448	A	1011	HOH	0	-0.003	-0.007	10.853	0.077	0.077	0.000	0.000	0.000	0.000
449	A	1012	HOH	0	0.019	0.015	29.105	0.001	0.001	0.000	0.000	0.000	0.000
450	A	1013	HOH	0	-0.005	-0.012	30.297	0.004	0.004	0.000	0.000	0.000	0.000
451	A	1015	HOH	0	0.018	0.001	33.384	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	1016	HOH	0	0.004	-0.006	17.585	0.010	0.010	0.000	0.000	0.000	0.000
453	A	1017	HOH	0	-0.057	-0.044	16.745	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	1018	HOH	0	-0.040	-0.031	45.769	0.001	0.001	0.000	0.000	0.000	0.000
455	A	1019	HOH	0	-0.049	-0.034	31.148	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	1020	HOH	0	-0.021	-0.031	5.581	0.181	0.181	0.000	0.000	0.000	0.000
457	A	1021	HOH	0	-0.049	-0.039	34.033	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	1022	HOH	0	0.015	0.009	20.895	0.011	0.011	0.000	0.000	0.000	0.000
459	A	1023	HOH	0	-0.036	-0.021	27.940	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	1024	HOH	0	-0.010	-0.007	47.539	0.000	0.000	0.000	0.000	0.000	0.000
461	A	1025	HOH	0	-0.022	-0.028	29.483	0.001	0.001	0.000	0.000	0.000	0.000
462	A	1026	HOH	0	-0.018	-0.023	49.774	0.000	0.000	0.000	0.000	0.000	0.000
463	A	1027	HOH	0	-0.004	-0.009	39.510	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	1028	HOH	0	0.004	-0.006	29.166	0.002	0.002	0.000	0.000	0.000	0.000
465	A	1029	HOH	0	0.006	0.000	56.020	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	1030	HOH	0	-0.039	-0.027	36.245	0.002	0.002	0.000	0.000	0.000	0.000
467	A	1031	HOH	0	0.015	0.007	58.585	0.000	0.000	0.000	0.000	0.000	0.000
468	A	1032	HOH	0	-0.011	-0.014	22.221	0.004	0.004	0.000	0.000	0.000	0.000
469	A	1033	HOH	0	-0.006	-0.011	39.138	0.001	0.001	0.000	0.000	0.000	0.000
470	A	1034	HOH	0	-0.067	-0.043	18.257	0.003	0.003	0.000	0.000	0.000	0.000
471	A	1035	HOH	0	0.009	-0.020	42.085	0.001	0.001	0.000	0.000	0.000	0.000
472	A	1036	HOH	0	-0.062	-0.040	34.111	0.003	0.003	0.000	0.000	0.000	0.000
473	A	1037	HOH	0	-0.046	-0.031	26.042	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	1038	HOH	0	-0.056	-0.040	36.153	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	1039	HOH	0	-0.064	-0.052	28.374	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	1040	HOH	0	-0.010	-0.007	27.701	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	1041	HOH	0	-0.005	-0.014	43.145	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	1042	HOH	0	-0.004	-0.014	21.446	0.012	0.012	0.000	0.000	0.000	0.000
479	A	1045	HOH	0	-0.035	-0.039	30.481	0.002	0.002	0.000	0.000	0.000	0.000
480	A	1046	HOH	0	-0.066	-0.054	43.612	0.001	0.001	0.000	0.000	0.000	0.000
481	A	1047	HOH	0	0.039	0.034	11.588	0.051	0.051	0.000	0.000	0.000	0.000
482	A	1048	HOH	0	-0.018	-0.015	22.076	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	1049	HOH	0	-0.019	-0.011	48.946	0.001	0.001	0.000	0.000	0.000	0.000
484	A	1050	HOH	0	-0.029	-0.025	16.132	0.010	0.010	0.000	0.000	0.000	0.000
485	A	1051	HOH	0	0.012	0.001	37.562	0.000	0.000	0.000	0.000	0.000	0.000
486	A	1052	HOH	0	-0.016	-0.004	52.867	0.001	0.001	0.000	0.000	0.000	0.000
487	A	1054	HOH	0	-0.028	-0.021	26.270	0.005	0.005	0.000	0.000	0.000	0.000
488	A	1055	HOH	0	-0.026	-0.019	27.350	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	1056	HOH	0	0.052	0.028	20.634	0.006	0.006	0.000	0.000	0.000	0.000
490	A	1057	HOH	0	0.002	0.000	33.317	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	1058	HOH	0	-0.029	-0.027	55.951	0.001	0.001	0.000	0.000	0.000	0.000
492	A	1059	HOH	0	0.011	-0.001	18.290	0.002	0.002	0.000	0.000	0.000	0.000
493	A	1061	HOH	0	0.009	0.007	26.941	0.007	0.007	0.000	0.000	0.000	0.000
494	A	1063	HOH	0	0.001	-0.009	29.826	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	1065	HOH	0	-0.004	-0.005	45.211	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	1066	HOH	0	0.008	0.017	40.098	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	1067	HOH	0	-0.031	-0.029	31.318	0.000	0.000	0.000	0.000	0.000	0.000
498	A	1069	HOH	0	0.011	0.008	45.399	0.001	0.001	0.000	0.000	0.000	0.000
499	A	1070	HOH	0	0.002	-0.001	32.826	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	1071	HOH	0	-0.036	-0.031	42.676	0.000	0.000	0.000	0.000	0.000	0.000
501	A	1072	HOH	0	-0.017	-0.020	23.567	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	1073	HOH	0	0.020	0.012	52.127	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	1074	HOH	0	0.081	-0.037	44.950	0.000	0.000	0.000	0.000	0.000	0.000
504	A	1077	HOH	0	-0.040	-0.031	27.586	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	1078	HOH	0	-0.046	-0.042	43.930	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	1079	HOH	0	-0.052	-0.055	20.399	-0.016	-0.016	0.000	0.000	0.000	0.000
507	A	1080	HOH	0	0.047	0.024	16.241	-0.022	-0.022	0.000	0.000	0.000	0.000
508	A	1081	HOH	0	-0.016	-0.024	42.720	0.001	0.001	0.000	0.000	0.000	0.000
509	A	1083	HOH	0	0.059	0.035	44.797	0.000	0.000	0.000	0.000	0.000	0.000
510	A	1084	HOH	0	0.002	-0.013	23.518	0.006	0.006	0.000	0.000	0.000	0.000
511	A	1086	HOH	0	-0.031	-0.027	20.620	0.006	0.006	0.000	0.000	0.000	0.000
512	A	1087	HOH	0	-0.014	-0.012	59.933	0.001	0.001	0.000	0.000	0.000	0.000
513	A	1089	HOH	0	0.031	0.020	40.509	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	1090	HOH	0	0.015	0.013	35.806	0.000	0.000	0.000	0.000	0.000	0.000
515	A	1091	HOH	0	-0.041	-0.031	45.735	0.000	0.000	0.000	0.000	0.000	0.000
516	A	1092	HOH	0	0.032	0.017	40.965	0.000	0.000	0.000	0.000	0.000	0.000
517	A	1094	HOH	0	-0.065	-0.052	29.032	-0.003	-0.003	0.000	0.000	0.000	0.000
518	A	1095	HOH	0	0.034	0.023	18.897	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	1096	HOH	0	-0.036	-0.034	39.103	0.002	0.002	0.000	0.000	0.000	0.000
520	A	1097	HOH	0	0.010	0.007	37.548	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	1098	HOH	0	0.028	0.017	26.802	0.005	0.005	0.000	0.000	0.000	0.000
522	A	1099	HOH	0	-0.005	0.007	31.613	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	1101	HOH	0	-0.023	-0.019	41.240	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	1102	HOH	0	-0.035	-0.023	48.470	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	1103	HOH	0	-0.020	-0.012	57.342	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	1104	HOH	0	0.009	-0.009	28.074	0.006	0.006	0.000	0.000	0.000	0.000
527	A	1106	HOH	0	0.016	0.009	47.363	0.001	0.001	0.000	0.000	0.000	0.000
528	A	1107	HOH	0	-0.004	-0.005	45.730	0.001	0.001	0.000	0.000	0.000	0.000
529	A	1108	HOH	0	0.017	0.006	25.961	0.009	0.009	0.000	0.000	0.000	0.000
530	A	1109	HOH	0	-0.048	-0.020	27.235	0.005	0.005	0.000	0.000	0.000	0.000
531	A	1110	HOH	0	0.010	0.003	35.678	0.002	0.002	0.000	0.000	0.000	0.000
532	A	1112	HOH	0	-0.016	-0.009	35.471	0.000	0.000	0.000	0.000	0.000	0.000
533	A	1113	HOH	0	-0.013	-0.029	53.428	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	1114	HOH	0	-0.044	-0.034	22.315	-0.008	-0.008	0.000	0.000	0.000	0.000
535	A	1115	HOH	0	-0.032	-0.028	27.816	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	1116	HOH	0	-0.003	-0.006	38.939	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	1117	HOH	0	0.007	0.001	24.253	0.008	0.008	0.000	0.000	0.000	0.000
538	A	1118	HOH	0	-0.012	-0.028	56.364	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	1119	HOH	0	-0.039	-0.026	37.311	0.000	0.000	0.000	0.000	0.000	0.000
540	A	1121	HOH	0	0.010	0.010	36.533	0.001	0.001	0.000	0.000	0.000	0.000
541	A	1125	HOH	0	-0.031	-0.054	44.661	0.001	0.001	0.000	0.000	0.000	0.000
542	A	1126	HOH	0	0.116	0.147	34.713	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	1127	HOH	0	-0.035	-0.021	38.396	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	1128	HOH	0	-0.029	-0.020	32.144	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	1129	HOH	0	-0.049	-0.045	20.203	0.011	0.011	0.000	0.000	0.000	0.000
546	A	1131	HOH	0	-0.042	-0.031	41.014	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	1133	HOH	0	-0.030	-0.023	25.081	0.004	0.004	0.000	0.000	0.000	0.000
548	A	1134	HOH	0	0.001	-0.013	47.366	0.000	0.000	0.000	0.000	0.000	0.000
549	A	1136	HOH	0	0.006	-0.013	46.667	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	1138	HOH	0	-0.028	-0.015	43.536	0.001	0.001	0.000	0.000	0.000	0.000
551	A	1139	HOH	0	0.020	0.009	34.235	0.001	0.001	0.000	0.000	0.000	0.000
552	A	1141	HOH	0	-0.037	-0.015	63.964	0.000	0.000	0.000	0.000	0.000	0.000
553	A	1142	HOH	0	-0.003	-0.006	56.758	0.000	0.000	0.000	0.000	0.000	0.000
554	A	1143	HOH	0	-0.020	-0.003	20.067	0.010	0.010	0.000	0.000	0.000	0.000
555	A	1145	HOH	0	-0.005	-0.010	19.716	-0.016	-0.016	0.000	0.000	0.000	0.000
556	A	1148	HOH	0	-0.023	-0.021	30.765	0.005	0.005	0.000	0.000	0.000	0.000
557	A	1150	HOH	0	0.018	0.011	33.377	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	1151	HOH	0	0.017	0.020	51.182	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	1152	HOH	0	0.027	0.017	16.453	0.014	0.014	0.000	0.000	0.000	0.000
560	A	1155	HOH	0	-0.024	-0.025	29.854	0.003	0.003	0.000	0.000	0.000	0.000
561	A	1157	HOH	0	-0.063	-0.048	27.427	0.002	0.002	0.000	0.000	0.000	0.000
562	A	1158	HOH	0	0.043	0.029	38.239	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	1159	HOH	0	-0.020	-0.026	58.132	0.000	0.000	0.000	0.000	0.000	0.000
564	A	1160	HOH	0	-0.036	-0.028	16.202	0.032	0.032	0.000	0.000	0.000	0.000
565	A	1161	HOH	0	0.039	0.021	33.872	0.002	0.002	0.000	0.000	0.000	0.000
566	A	1164	HOH	0	0.010	-0.007	30.878	-0.005	-0.005	0.000	0.000	0.000	0.000
567	A	1166	HOH	0	-0.063	-0.048	8.587	-0.123	-0.123	0.000	0.000	0.000	0.000
568	A	1167	HOH	0	-0.010	-0.043	24.925	-0.004	-0.004	0.000	0.000	0.000	0.000
569	A	1168	HOH	0	-0.023	-0.032	28.821	0.001	0.001	0.000	0.000	0.000	0.000
570	A	1169	HOH	0	-0.033	-0.018	45.610	0.000	0.000	0.000	0.000	0.000	0.000
571	A	1170	HOH	0	-0.035	-0.023	59.767	0.000	0.000	0.000	0.000	0.000	0.000
572	A	1173	HOH	0	-0.007	-0.017	3.745	0.689	0.815	0.003	-0.032	-0.095	0.000
573	A	1174	HOH	0	-0.034	-0.034	31.647	0.003	0.003	0.000	0.000	0.000	0.000
574	A	1175	HOH	0	-0.086	-0.059	51.067	0.001	0.001	0.000	0.000	0.000	0.000
575	A	1176	HOH	0	-0.050	-0.048	21.345	-0.009	-0.009	0.000	0.000	0.000	0.000
576	A	1177	HOH	0	0.030	0.017	51.336	0.000	0.000	0.000	0.000	0.000	0.000
577	A	1178	HOH	0	-0.008	-0.018	54.131	0.000	0.000	0.000	0.000	0.000	0.000
578	A	1179	HOH	0	-0.014	-0.007	6.767	-0.122	-0.122	0.000	0.000	0.000	0.000
579	A	1180	HOH	0	0.035	0.024	32.469	0.000	0.000	0.000	0.000	0.000	0.000
580	A	1181	HOH	0	-0.030	-0.011	46.862	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	1183	HOH	0	-0.051	-0.052	54.981	0.000	0.000	0.000	0.000	0.000	0.000
582	A	1184	HOH	0	0.028	0.019	35.666	0.000	0.000	0.000	0.000	0.000	0.000
583	A	1186	HOH	0	0.039	0.035	3.403	-1.270	-1.001	0.014	-0.096	-0.185	0.001
584	A	1187	HOH	0	0.003	-0.008	56.439	0.000	0.000	0.000	0.000	0.000	0.000
585	A	1188	HOH	0	0.004	-0.001	19.114	-0.003	-0.003	0.000	0.000	0.000	0.000
586	A	1189	HOH	0	0.031	0.041	3.698	1.100	1.228	0.001	-0.022	-0.107	0.000
587	A	1190	HOH	0	-0.025	-0.019	56.567	0.001	0.001	0.000	0.000	0.000	0.000
588	A	1193	HOH	0	-0.002	-0.016	30.721	-0.002	-0.002	0.000	0.000	0.000	0.000
589	A	1194	HOH	0	-0.036	-0.022	60.929	0.000	0.000	0.000	0.000	0.000	0.000
590	A	1195	HOH	0	-0.072	-0.051	22.364	-0.011	-0.011	0.000	0.000	0.000	0.000
591	A	1199	HOH	0	0.006	-0.016	32.192	-0.005	-0.005	0.000	0.000	0.000	0.000
592	A	1200	HOH	0	0.000	-0.006	38.808	-0.002	-0.002	0.000	0.000	0.000	0.000
593	A	1202	HOH	0	-0.020	-0.013	28.815	-0.002	-0.002	0.000	0.000	0.000	0.000
594	A	1208	HOH	0	-0.014	0.004	54.322	0.000	0.000	0.000	0.000	0.000	0.000
595	A	1211	HOH	0	-0.043	-0.036	18.575	-0.012	-0.012	0.000	0.000	0.000	0.000
596	A	1212	HOH	0	0.024	0.017	19.636	0.006	0.006	0.000	0.000	0.000	0.000
597	A	1214	HOH	0	-0.058	-0.053	49.896	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	1215	HOH	0	-0.032	-0.020	44.262	0.001	0.001	0.000	0.000	0.000	0.000
599	A	1216	HOH	0	-0.034	-0.024	19.000	0.004	0.004	0.000	0.000	0.000	0.000
600	A	1218	HOH	0	-0.015	-0.008	20.648	0.012	0.012	0.000	0.000	0.000	0.000
601	A	1219	HOH	0	0.007	0.013	56.656	0.000	0.000	0.000	0.000	0.000	0.000
602	A	1220	HOH	0	0.016	0.012	52.676	0.001	0.001	0.000	0.000	0.000	0.000
603	A	1221	HOH	0	-0.029	-0.019	60.829	0.000	0.000	0.000	0.000	0.000	0.000
604	A	1225	HOH	0	-0.059	-0.030	63.023	0.000	0.000	0.000	0.000	0.000	0.000
605	A	1226	HOH	0	0.038	0.026	50.136	-0.001	-0.001	0.000	0.000	0.000	0.000
606	A	1229	HOH	0	0.028	0.020	28.879	0.002	0.002	0.000	0.000	0.000	0.000
607	A	1230	HOH	0	0.012	0.002	18.769	-0.005	-0.005	0.000	0.000	0.000	0.000
608	A	1232	HOH	0	-0.060	-0.035	26.812	-0.004	-0.004	0.000	0.000	0.000	0.000
609	A	1234	HOH	0	-0.029	-0.029	53.043	0.001	0.001	0.000	0.000	0.000	0.000
610	A	1236	HOH	0	0.007	-0.002	39.155	0.001	0.001	0.000	0.000	0.000	0.000
611	A	1237	HOH	0	0.026	0.021	32.225	0.003	0.003	0.000	0.000	0.000	0.000
612	A	1239	HOH	0	-0.037	-0.028	19.141	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	1240	HOH	0	-0.018	-0.014	58.423	0.000	0.000	0.000	0.000	0.000	0.000
614	A	1243	HOH	0	-0.037	-0.024	14.037	0.007	0.007	0.000	0.000	0.000	0.000
615	A	1244	HOH	0	-0.010	-0.016	40.112	0.001	0.001	0.000	0.000	0.000	0.000
616	A	1245	HOH	0	-0.022	-0.019	14.273	-0.010	-0.010	0.000	0.000	0.000	0.000
617	A	1247	HOH	0	0.014	0.011	42.440	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	1249	HOH	0	-0.012	-0.015	61.492	0.000	0.000	0.000	0.000	0.000	0.000
619	A	1250	HOH	0	-0.029	-0.019	38.608	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	1251	HOH	0	-0.037	-0.032	20.602	-0.002	-0.002	0.000	0.000	0.000	0.000
621	A	1252	HOH	0	-0.061	-0.045	38.382	0.002	0.002	0.000	0.000	0.000	0.000
622	A	1254	HOH	0	0.029	0.031	28.771	0.004	0.004	0.000	0.000	0.000	0.000
623	A	1255	HOH	0	-0.035	-0.023	36.614	-0.003	-0.003	0.000	0.000	0.000	0.000
624	A	1257	HOH	0	-0.023	-0.026	17.694	0.010	0.010	0.000	0.000	0.000	0.000
625	A	1259	HOH	0	-0.004	-0.009	41.480	-0.002	-0.002	0.000	0.000	0.000	0.000
626	A	1260	HOH	0	0.033	0.019	34.528	0.000	0.000	0.000	0.000	0.000	0.000
627	A	1261	HOH	0	-0.001	-0.014	41.016	0.000	0.000	0.000	0.000	0.000	0.000
628	A	1264	HOH	0	0.025	0.021	23.684	0.000	0.000	0.000	0.000	0.000	0.000
629	A	1265	HOH	0	-0.012	-0.001	27.279	0.003	0.003	0.000	0.000	0.000	0.000
630	A	1266	HOH	0	0.044	0.025	63.058	0.000	0.000	0.000	0.000	0.000	0.000
631	A	1273	HOH	0	-0.027	-0.017	27.828	0.004	0.004	0.000	0.000	0.000	0.000
632	A	1274	HOH	0	-0.018	-0.005	39.898	0.001	0.001	0.000	0.000	0.000	0.000
633	A	1285	HOH	0	-0.028	-0.044	41.045	0.002	0.002	0.000	0.000	0.000	0.000
634	A	1286	HOH	0	0.041	0.020	42.889	0.000	0.000	0.000	0.000	0.000	0.000
635	A	1293	HOH	0	0.029	0.027	60.219	0.000	0.000	0.000	0.000	0.000	0.000
636	A	1302	HOH	0	-0.028	-0.017	12.993	0.053	0.053	0.000	0.000	0.000	0.000
637	A	1338	HOH	0	0.062	0.040	27.907	0.007	0.007	0.000	0.000	0.000	0.000
638	A	1350	HOH	0	-0.017	-0.017	50.281	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	1358	HOH	0	-0.012	-0.005	54.231	0.001	0.001	0.000	0.000	0.000	0.000
640	A	1368	HOH	0	-0.034	-0.027	54.334	0.000	0.000	0.000	0.000	0.000	0.000
641	A	1372	HOH	0	0.014	0.011	15.941	-0.024	-0.024	0.000	0.000	0.000	0.000
642	A	1373	HOH	0	0.017	-0.007	43.237	0.001	0.001	0.000	0.000	0.000	0.000
643	A	1374	HOH	0	-0.045	-0.031	39.561	0.001	0.001	0.000	0.000	0.000	0.000
644	A	1402	HOH	0	0.001	-0.013	55.004	0.001	0.001	0.000	0.000	0.000	0.000
645	A	1404	HOH	0	-0.042	-0.029	42.181	0.000	0.000	0.000	0.000	0.000	0.000
646	A	1405	HOH	0	-0.025	-0.022	26.805	-0.005	-0.005	0.000	0.000	0.000	0.000
647	A	1420	HOH	0	-0.060	-0.038	60.526	0.000	0.000	0.000	0.000	0.000	0.000
648	A	1431	HOH	0	0.006	0.016	57.973	0.001	0.001	0.000	0.000	0.000	0.000
649	A	1443	HOH	0	-0.009	-0.011	17.607	0.007	0.007	0.000	0.000	0.000	0.000
650	A	1449	HOH	0	-0.028	-0.023	24.381	0.000	0.000	0.000	0.000	0.000	0.000
651	A	1453	HOH	0	-0.030	-0.040	37.603	0.003	0.003	0.000	0.000	0.000	0.000
652	A	1462	HOH	0	0.034	0.021	45.394	0.001	0.001	0.000	0.000	0.000	0.000
653	A	1467	HOH	0	-0.036	-0.030	27.553	0.003	0.003	0.000	0.000	0.000	0.000
654	A	1476	HOH	0	-0.014	0.003	46.441	-0.001	-0.001	0.000	0.000	0.000	0.000
655	A	1484	HOH	0	-0.036	-0.023	20.870	0.004	0.004	0.000	0.000	0.000	0.000
656	A	1491	HOH	0	-0.009	-0.023	37.561	-0.001	-0.001	0.000	0.000	0.000	0.000
657	A	1502	HOH	0	-0.028	-0.027	49.302	0.000	0.000	0.000	0.000	0.000	0.000
658	A	1515	HOH	0	-0.030	-0.015	18.341	0.008	0.008	0.000	0.000	0.000	0.000
659	A	1519	HOH	0	-0.021	-0.023	31.601	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	1526	HOH	0	-0.044	-0.034	6.764	0.238	0.238	0.000	0.000	0.000	0.000
661	A	1534	HOH	0	-0.030	-0.031	53.039	0.000	0.000	0.000	0.000	0.000	0.000
662	A	1562	HOH	0	-0.037	-0.031	27.103	0.002	0.002	0.000	0.000	0.000	0.000
663	A	1567	HOH	0	0.003	0.001	23.059	0.001	0.001	0.000	0.000	0.000	0.000
664	A	1618	HOH	0	-0.048	-0.057	20.904	-0.003	-0.003	0.000	0.000	0.000	0.000
665	A	1702	HOH	0	0.066	-0.029	44.457	0.002	0.002	0.000	0.000	0.000	0.000
666	A	1703	HOH	0	0.080	0.005	41.830	-0.002	-0.002	0.000	0.000	0.000	0.000
667	A	1704	HOH	0	0.005	0.002	55.683	0.000	0.000	0.000	0.000	0.000	0.000
668	A	1705	HOH	0	0.104	-0.005	44.672	0.000	0.000	0.000	0.000	0.000	0.000
669	A	1708	HOH	0	0.005	-0.038	36.321	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	1710	HOH	0	-0.007	0.012	53.382	-0.001	-0.001	0.000	0.000	0.000	0.000

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