FMO DATABASE

FMODB ID: PZVMN

Calculation Name: 2GQ1-A-Xray26

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GQ1

Chain ID: A

ChEMBL ID:

UniProt ID: P0A993

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	534
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5946965.622558
FMO2-HF: Nuclear repulsion	5803392.572275
FMO2-HF: Total energy	-143573.050283
FMO2-MP2: Total energy	-143976.819953

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.
-19.764	-35.109	48.867	-14.992	-18.534	-0.007

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 : -0.047 / q_NPA : 0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	THR	0	0.017	-0.026	2.386	0.232	1.224	2.770	-0.115	-3.647	-0.008
4	A	4	LEU	0	-0.003	-0.002	4.366	-0.650	-0.620	0.016	0.076	-0.123	0.000
5	A	5	GLY	0	0.051	0.021	7.656	-0.130	-0.130	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.805	-0.903	4.779	-1.413	-1.371	-0.001	-0.018	-0.023	0.000
7	A	7	PHE	0	-0.007	-0.006	8.131	0.034	0.034	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.016	0.002	9.685	-0.095	-0.095	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.006	0.005	11.865	-0.047	-0.047	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.846	-0.910	10.466	1.356	1.356	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.832	0.932	12.359	-0.923	-0.923	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.023	-0.010	15.689	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.024	-0.031	18.431	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.803	-0.893	16.921	0.537	0.537	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.021	0.003	20.135	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.015	-0.009	22.072	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.083	-0.019	22.265	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.045	0.054	22.518	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.011	-0.012	16.383	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.016	0.014	17.634	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.803	-0.900	18.837	0.104	0.104	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.026	0.022	16.482	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.028	0.000	13.633	0.028	0.028	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.005	0.017	15.452	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.009	0.004	18.065	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.060	0.017	13.888	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.060	-0.035	13.885	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.019	0.000	14.919	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.019	0.022	16.572	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.863	0.958	9.284	-0.323	-0.323	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.066	-0.025	14.351	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.036	0.008	16.035	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.058	0.033	15.228	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.840	0.921	9.830	0.052	0.052	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.058	-0.027	15.668	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.051	0.028	19.178	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.073	0.063	15.302	0.024	0.024	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.840	0.917	14.938	0.095	0.095	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.924	-0.973	19.177	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.019	0.028	21.164	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.132	-0.065	18.718	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	NME	0	-0.056	-0.013	21.740	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	63	ACE	0	0.048	0.013	35.119	0.001	0.001	0.000	0.000	0.000	0.000
44	A	64	LYS	1	0.896	0.938	31.466	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	65	LEU	0	0.043	0.022	26.446	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	66	ASP	-1	-0.740	-0.848	27.865	0.063	0.063	0.000	0.000	0.000	0.000
47	A	67	LEU	0	0.021	0.007	29.185	0.002	0.002	0.000	0.000	0.000	0.000
48	A	68	PHE	0	-0.019	-0.005	23.573	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	69	ALA	0	0.036	0.005	24.720	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	70	ASN	0	0.019	0.016	25.204	0.017	0.017	0.000	0.000	0.000	0.000
51	A	71	GLU	-1	-0.849	-0.914	27.358	0.019	0.019	0.000	0.000	0.000	0.000
52	A	72	LYS	1	0.897	0.957	22.695	0.016	0.016	0.000	0.000	0.000	0.000
53	A	73	LEU	0	0.055	0.029	20.552	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	74	LYS	1	0.833	0.928	23.461	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	75	ALA	0	-0.010	-0.005	25.095	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	76	ALA	0	-0.032	-0.013	20.153	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	77	LEU	0	0.077	0.032	21.861	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	78	LYS	1	0.893	0.962	23.448	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	79	ALA	0	-0.060	-0.036	22.651	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	80	ARG	1	0.837	0.912	16.282	0.003	0.003	0.000	0.000	0.000	0.000
61	A	81	ASP	-1	-0.875	-0.916	22.411	0.014	0.014	0.000	0.000	0.000	0.000
62	A	82	ILE	0	-0.018	0.007	21.768	0.003	0.003	0.000	0.000	0.000	0.000
63	A	83	VAL	0	-0.024	-0.018	24.278	0.013	0.013	0.000	0.000	0.000	0.000
64	A	84	ALA	0	0.015	0.015	27.033	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	85	GLY	0	0.038	0.007	30.062	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	86	ILE	0	-0.058	-0.034	27.133	0.010	0.010	0.000	0.000	0.000	0.000
67	A	87	ALA	0	0.036	0.033	30.190	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	88	SER	0	-0.025	-0.054	29.895	0.014	0.014	0.000	0.000	0.000	0.000
69	A	89	GLU	-1	-0.725	-0.852	30.617	0.075	0.075	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.925	-0.959	30.664	0.058	0.058	0.000	0.000	0.000	0.000
71	A	91	GLU	-1	-0.834	-0.899	32.816	0.034	0.034	0.000	0.000	0.000	0.000
72	A	92	ASP	-1	-0.933	-0.963	35.645	0.048	0.048	0.000	0.000	0.000	0.000
73	A	93	GLU	-1	-0.903	-0.935	38.311	0.046	0.046	0.000	0.000	0.000	0.000
74	A	94	ILE	0	-0.017	0.001	35.127	0.002	0.002	0.000	0.000	0.000	0.000
75	A	95	VAL	0	-0.026	-0.008	32.311	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	96	VAL	0	0.005	0.004	33.047	0.005	0.005	0.000	0.000	0.000	0.000
77	A	97	PHE	0	-0.033	-0.019	27.473	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	98	GLU	-1	-0.942	-0.958	32.609	0.002	0.002	0.000	0.000	0.000	0.000
79	A	99	GLY	0	-0.045	-0.025	33.017	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	100	CYS	0	-0.027	-0.004	29.297	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	101	GLU	-1	-0.837	-0.908	31.668	0.034	0.034	0.000	0.000	0.000	0.000
82	A	102	HIS	0	-0.120	-0.054	28.534	0.010	0.010	0.000	0.000	0.000	0.000
83	A	103	ALA	0	0.011	0.029	28.637	0.004	0.004	0.000	0.000	0.000	0.000
84	A	104	LYS	1	0.886	0.924	27.359	-0.102	-0.102	0.000	0.000	0.000	0.000
85	A	105	TYR	0	-0.067	-0.050	24.764	0.012	0.012	0.000	0.000	0.000	0.000
86	A	106	VAL	0	0.005	0.019	28.269	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	107	VAL	0	-0.026	-0.027	24.114	0.015	0.015	0.000	0.000	0.000	0.000
88	A	108	LEU	0	-0.007	0.015	27.109	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	109	MET	0	-0.071	-0.060	25.280	0.020	0.020	0.000	0.000	0.000	0.000
90	A	110	ASP	-1	-0.766	-0.865	25.960	0.106	0.106	0.000	0.000	0.000	0.000
91	A	111	PRO	0	-0.051	-0.048	24.838	0.016	0.016	0.000	0.000	0.000	0.000
92	A	112	LEU	0	-0.085	-0.044	24.043	0.009	0.009	0.000	0.000	0.000	0.000
93	A	113	ASP	-1	-0.704	-0.848	25.035	0.138	0.138	0.000	0.000	0.000	0.000
94	A	114	GLY	0	0.028	0.004	26.211	0.004	0.004	0.000	0.000	0.000	0.000
95	A	115	SER	0	-0.013	-0.013	27.939	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	116	SER	0	-0.024	-0.026	28.950	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	117	ASN	0	-0.059	-0.030	27.379	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	118	ILE	0	-0.006	0.004	25.186	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	119	ASP	-1	-0.937	-0.958	28.009	0.019	0.019	0.000	0.000	0.000	0.000
100	A	120	VAL	0	-0.072	-0.029	29.379	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	121	ASN	0	-0.043	-0.026	24.460	0.006	0.006	0.000	0.000	0.000	0.000
102	A	122	VAL	0	-0.034	0.005	25.070	0.006	0.006	0.000	0.000	0.000	0.000
103	A	123	SER	0	-0.031	-0.029	21.629	0.003	0.003	0.000	0.000	0.000	0.000
104	A	124	VAL	0	0.054	0.063	22.209	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	125	GLY	0	-0.016	-0.038	21.185	0.025	0.025	0.000	0.000	0.000	0.000
106	A	126	THR	0	-0.036	-0.001	20.254	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	127	ILE	0	0.024	0.012	21.120	0.042	0.042	0.000	0.000	0.000	0.000
108	A	128	PHE	0	-0.019	-0.011	17.634	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	129	SER	0	-0.020	-0.032	23.215	0.020	0.020	0.000	0.000	0.000	0.000
110	A	130	ILE	0	0.008	0.001	21.228	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	131	TYR	0	0.035	0.008	25.554	0.012	0.012	0.000	0.000	0.000	0.000
112	A	132	ARG	1	0.923	0.964	28.675	-0.115	-0.115	0.000	0.000	0.000	0.000
113	A	133	ARG	1	0.784	0.885	30.159	-0.061	-0.061	0.000	0.000	0.000	0.000
114	A	134	VAL	0	0.019	-0.001	33.311	0.003	0.003	0.000	0.000	0.000	0.000
115	A	135	THR	0	-0.018	-0.013	36.712	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	136	PRO	0	-0.010	-0.008	37.094	0.003	0.003	0.000	0.000	0.000	0.000
117	A	137	VAL	0	0.027	0.050	34.025	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	138	GLY	0	-0.027	-0.029	35.781	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	139	THR	0	-0.035	-0.030	37.517	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	140	PRO	0	0.003	0.022	37.194	0.004	0.004	0.000	0.000	0.000	0.000
121	A	141	VAL	0	0.008	0.007	33.438	0.001	0.001	0.000	0.000	0.000	0.000
122	A	142	THR	0	0.018	-0.002	36.811	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	143	GLU	-1	-0.710	-0.859	37.472	0.063	0.063	0.000	0.000	0.000	0.000
124	A	144	GLU	-1	-0.865	-0.901	38.010	0.071	0.071	0.000	0.000	0.000	0.000
125	A	145	ASP	-1	-0.726	-0.838	34.266	0.079	0.079	0.000	0.000	0.000	0.000
126	A	146	PHE	0	-0.014	-0.009	31.168	0.009	0.009	0.000	0.000	0.000	0.000
127	A	147	LEU	0	0.017	0.037	34.594	0.005	0.005	0.000	0.000	0.000	0.000
128	A	148	GLN	0	0.020	0.032	33.216	0.002	0.002	0.000	0.000	0.000	0.000
129	A	149	PRO	0	0.022	0.021	34.506	0.003	0.003	0.000	0.000	0.000	0.000
130	A	150	GLY	0	0.076	0.025	31.313	0.005	0.005	0.000	0.000	0.000	0.000
131	A	151	ASN	0	0.025	0.005	30.254	0.011	0.011	0.000	0.000	0.000	0.000
132	A	152	LYS	1	0.923	0.974	31.385	-0.122	-0.122	0.000	0.000	0.000	0.000
133	A	153	GLN	0	-0.036	0.020	26.417	0.004	0.004	0.000	0.000	0.000	0.000
134	A	154	VAL	0	-0.009	0.009	24.592	0.010	0.010	0.000	0.000	0.000	0.000
135	A	155	ALA	0	-0.015	-0.036	20.749	0.029	0.029	0.000	0.000	0.000	0.000
136	A	156	ALA	0	0.007	0.027	21.263	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	157	GLY	0	0.021	-0.011	18.874	0.050	0.050	0.000	0.000	0.000	0.000
138	A	158	TYR	0	-0.001	-0.025	17.641	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	159	VAL	0	-0.036	-0.019	15.619	0.072	0.072	0.000	0.000	0.000	0.000
140	A	160	VAL	0	0.019	0.017	16.130	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	161	TYR	0	-0.036	-0.030	16.510	0.039	0.039	0.000	0.000	0.000	0.000
142	A	162	GLY	0	0.077	0.032	17.271	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	163	SER	0	-0.017	-0.001	17.166	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	164	SER	0	-0.012	-0.006	12.292	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	165	THR	0	-0.009	-0.032	13.221	0.004	0.004	0.000	0.000	0.000	0.000
146	A	166	MET	0	-0.068	-0.027	11.211	0.076	0.076	0.000	0.000	0.000	0.000
147	A	167	LEU	0	0.008	0.025	11.980	-0.080	-0.080	0.000	0.000	0.000	0.000
148	A	168	VAL	0	-0.024	-0.021	12.700	0.147	0.147	0.000	0.000	0.000	0.000
149	A	169	TYR	0	0.002	-0.025	12.575	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	170	THR	0	-0.029	-0.016	16.915	0.047	0.047	0.000	0.000	0.000	0.000
151	A	171	THR	0	0.049	0.007	18.637	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	172	GLY	0	0.040	0.037	21.098	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	173	CYS	0	-0.069	-0.019	19.464	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	174	GLY	0	-0.026	-0.009	18.340	0.058	0.058	0.000	0.000	0.000	0.000
155	A	175	VAL	0	-0.033	-0.006	16.837	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	176	HIS	1	0.753	0.865	12.207	-0.689	-0.689	0.000	0.000	0.000	0.000
157	A	177	ALA	0	0.017	-0.001	11.589	-0.082	-0.082	0.000	0.000	0.000	0.000
158	A	178	PHE	0	0.028	0.003	7.161	0.208	0.208	0.000	0.000	0.000	0.000
159	A	179	THR	0	0.027	0.000	7.207	-0.375	-0.375	0.000	0.000	0.000	0.000
160	A	180	TYR	0	-0.034	0.000	7.118	0.433	0.433	0.000	0.000	0.000	0.000
161	A	181	ASP	-1	-0.725	-0.867	5.895	-0.996	-0.996	0.000	0.000	0.000	0.000
162	A	182	PRO	0	-0.032	-0.041	7.937	-0.174	-0.174	0.000	0.000	0.000	0.000
163	A	183	SER	0	-0.045	-0.030	8.915	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	184	LEU	0	-0.023	-0.007	2.932	-0.647	-0.216	0.072	-0.079	-0.425	0.000
165	A	185	GLY	0	-0.014	0.016	6.858	-0.091	-0.091	0.000	0.000	0.000	0.000
166	A	186	VAL	0	-0.045	-0.035	3.453	-0.379	0.020	0.031	-0.105	-0.326	0.000
167	A	187	PHE	0	-0.001	-0.009	6.697	0.234	0.234	0.000	0.000	0.000	0.000
168	A	188	CYS	0	-0.026	-0.043	2.193	0.995	-14.785	28.743	-6.947	-6.016	0.033
169	A	189	LEU	0	0.005	0.008	4.391	-1.961	-1.899	0.002	0.168	-0.232	0.001
170	A	190	CYS	0	-0.081	-0.025	5.082	-0.245	-0.129	-0.001	-0.004	-0.111	0.000
171	A	191	GLN	0	-0.002	0.002	7.578	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	192	GLU	-1	-0.768	-0.870	10.125	1.175	1.175	0.000	0.000	0.000	0.000
173	A	193	ARG	1	0.950	0.984	11.519	-0.606	-0.606	0.000	0.000	0.000	0.000
174	A	194	MET	0	0.002	0.008	15.132	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	195	ARG	1	0.866	0.931	16.538	-0.404	-0.404	0.000	0.000	0.000	0.000
176	A	196	PHE	0	0.036	0.061	20.103	0.005	0.005	0.000	0.000	0.000	0.000
177	A	197	PRO	0	-0.004	0.016	22.536	0.006	0.006	0.000	0.000	0.000	0.000
178	A	198	GLU	-1	-0.876	-0.932	24.016	0.208	0.208	0.000	0.000	0.000	0.000
179	A	199	LYS	1	0.907	0.965	27.246	-0.180	-0.180	0.000	0.000	0.000	0.000
180	A	200	GLY	0	0.059	0.037	27.760	0.014	0.014	0.000	0.000	0.000	0.000
181	A	201	LYS	1	0.861	0.945	28.702	-0.182	-0.182	0.000	0.000	0.000	0.000
182	A	202	THR	0	0.016	0.004	28.174	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	203	TYR	0	-0.030	-0.020	30.452	0.008	0.008	0.000	0.000	0.000	0.000
184	A	204	SER	0	-0.029	-0.027	29.108	0.000	0.000	0.000	0.000	0.000	0.000
185	A	205	ILE	0	0.023	0.021	31.478	0.003	0.003	0.000	0.000	0.000	0.000
186	A	206	ASN	0	0.048	0.036	34.482	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	207	GLU	-1	-0.814	-0.882	36.515	0.079	0.079	0.000	0.000	0.000	0.000
188	A	208	GLY	0	0.032	0.019	39.116	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	209	ASN	0	-0.016	-0.012	40.012	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	210	TYR	0	0.021	0.032	42.486	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	211	ILE	0	-0.092	-0.062	43.647	0.001	0.001	0.000	0.000	0.000	0.000
192	A	212	LYS	1	0.874	0.946	43.821	-0.057	-0.057	0.000	0.000	0.000	0.000
193	A	213	PHE	0	0.041	0.042	39.125	0.000	0.000	0.000	0.000	0.000	0.000
194	A	214	PRO	0	0.069	0.054	42.874	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	215	ASN	0	-0.009	-0.005	45.268	0.002	0.002	0.000	0.000	0.000	0.000
196	A	216	GLY	0	0.058	0.022	45.026	0.000	0.000	0.000	0.000	0.000	0.000
197	A	217	VAL	0	0.016	0.008	39.868	0.004	0.004	0.000	0.000	0.000	0.000
198	A	218	LYS	1	0.857	0.935	41.979	-0.059	-0.059	0.000	0.000	0.000	0.000
199	A	219	LYS	1	0.863	0.942	44.216	-0.066	-0.066	0.000	0.000	0.000	0.000
200	A	220	TYR	0	0.104	0.076	35.107	0.001	0.001	0.000	0.000	0.000	0.000
201	A	221	ILE	0	0.020	0.011	39.168	0.002	0.002	0.000	0.000	0.000	0.000
202	A	222	LYS	1	0.827	0.910	40.809	-0.065	-0.065	0.000	0.000	0.000	0.000
203	A	223	PHE	0	0.054	0.052	38.859	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	224	CYS	0	-0.061	-0.027	37.387	0.005	0.005	0.000	0.000	0.000	0.000
205	A	225	GLN	0	0.021	0.014	38.665	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	226	GLU	-1	-0.782	-0.825	41.035	0.079	0.079	0.000	0.000	0.000	0.000
207	A	227	GLU	-1	-0.864	-0.933	41.401	0.073	0.073	0.000	0.000	0.000	0.000
208	A	228	ASP	-1	-0.771	-0.851	41.208	0.098	0.098	0.000	0.000	0.000	0.000
209	A	229	LYS	1	0.979	0.982	38.769	-0.080	-0.080	0.000	0.000	0.000	0.000
210	A	230	SER	0	-0.091	-0.041	37.740	0.008	0.008	0.000	0.000	0.000	0.000
211	A	231	THR	0	-0.032	-0.033	36.782	0.008	0.008	0.000	0.000	0.000	0.000
212	A	232	ASN	0	-0.062	-0.040	32.970	0.002	0.002	0.000	0.000	0.000	0.000
213	A	233	ARG	1	0.840	0.960	35.404	-0.099	-0.099	0.000	0.000	0.000	0.000
214	A	234	PRO	0	-0.004	-0.005	38.075	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	235	TYR	0	-0.003	0.008	33.628	0.004	0.004	0.000	0.000	0.000	0.000
216	A	236	THR	0	-0.059	-0.029	30.203	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	237	SER	0	-0.016	-0.012	32.254	0.008	0.008	0.000	0.000	0.000	0.000
218	A	238	ARG	1	0.845	0.903	27.165	-0.122	-0.122	0.000	0.000	0.000	0.000
219	A	239	TYR	0	-0.026	-0.037	29.809	0.013	0.013	0.000	0.000	0.000	0.000
220	A	240	ILE	0	-0.060	-0.034	24.014	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	241	GLY	0	0.031	0.029	28.267	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	242	SER	0	0.008	0.026	25.128	0.001	0.001	0.000	0.000	0.000	0.000
223	A	243	LEU	0	0.029	0.018	26.110	0.017	0.017	0.000	0.000	0.000	0.000
224	A	244	VAL	0	0.014	0.001	20.655	0.022	0.022	0.000	0.000	0.000	0.000
225	A	245	ALA	0	-0.004	0.001	21.506	0.027	0.027	0.000	0.000	0.000	0.000
226	A	246	ASP	-1	-0.781	-0.901	22.496	0.156	0.156	0.000	0.000	0.000	0.000
227	A	247	PHE	0	0.017	0.019	21.415	0.012	0.012	0.000	0.000	0.000	0.000
228	A	248	HIS	0	0.061	0.052	15.146	0.016	0.016	0.000	0.000	0.000	0.000
229	A	249	ARG	1	0.792	0.889	19.964	-0.151	-0.151	0.000	0.000	0.000	0.000
230	A	250	ASN	0	0.006	-0.011	21.592	0.009	0.009	0.000	0.000	0.000	0.000
231	A	251	LEU	0	-0.005	0.027	18.683	0.005	0.005	0.000	0.000	0.000	0.000
232	A	252	LEU	0	-0.024	-0.018	15.495	0.020	0.020	0.000	0.000	0.000	0.000
233	A	253	LYS	1	0.878	0.931	19.631	-0.273	-0.273	0.000	0.000	0.000	0.000
234	A	254	GLY	0	0.048	0.018	22.729	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	255	GLY	0	-0.049	-0.034	25.470	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	256	ILE	0	-0.010	0.005	28.257	0.008	0.008	0.000	0.000	0.000	0.000
237	A	257	TYR	0	-0.017	-0.026	28.437	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	258	LEU	0	-0.023	-0.024	30.478	0.000	0.000	0.000	0.000	0.000	0.000
239	A	259	TYR	0	0.011	-0.006	33.148	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	260	PRO	0	-0.020	-0.011	35.400	0.000	0.000	0.000	0.000	0.000	0.000
241	A	261	SER	0	0.046	0.040	39.026	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	262	THR	0	-0.064	-0.047	41.867	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	263	ALA	0	0.023	-0.005	44.417	0.000	0.000	0.000	0.000	0.000	0.000
244	A	264	SER	0	-0.042	-0.028	44.429	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	265	HIS	0	0.026	0.030	40.942	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	266	PRO	0	0.022	0.019	42.954	0.005	0.005	0.000	0.000	0.000	0.000
247	A	267	ASP	-1	-0.823	-0.884	42.478	0.072	0.072	0.000	0.000	0.000	0.000
248	A	268	GLY	0	-0.015	0.003	39.011	0.005	0.005	0.000	0.000	0.000	0.000
249	A	269	LYS	1	0.932	0.971	34.932	-0.085	-0.085	0.000	0.000	0.000	0.000
250	A	270	LEU	0	0.024	0.025	31.155	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	271	ARG	1	0.831	0.918	32.558	-0.081	-0.081	0.000	0.000	0.000	0.000
252	A	272	LEU	0	-0.014	-0.023	32.668	0.011	0.011	0.000	0.000	0.000	0.000
253	A	273	LEU	0	-0.050	-0.026	32.329	0.012	0.012	0.000	0.000	0.000	0.000
254	A	274	TYR	0	0.040	0.004	29.382	0.012	0.012	0.000	0.000	0.000	0.000
255	A	275	GLU	-1	-0.730	-0.846	28.041	0.129	0.129	0.000	0.000	0.000	0.000
256	A	276	CYS	0	-0.044	-0.020	28.245	0.013	0.013	0.000	0.000	0.000	0.000
257	A	277	ASN	0	0.077	0.013	29.475	0.017	0.017	0.000	0.000	0.000	0.000
258	A	278	PRO	0	0.024	0.026	24.688	0.017	0.017	0.000	0.000	0.000	0.000
259	A	279	MET	0	-0.008	-0.006	22.810	0.036	0.036	0.000	0.000	0.000	0.000
260	A	280	ALA	0	0.019	0.003	25.741	0.014	0.014	0.000	0.000	0.000	0.000
261	A	281	PHE	0	0.004	0.016	24.441	0.015	0.015	0.000	0.000	0.000	0.000
262	A	282	LEU	0	-0.027	-0.015	19.628	0.028	0.028	0.000	0.000	0.000	0.000
263	A	283	ALA	0	-0.012	-0.009	22.864	0.023	0.023	0.000	0.000	0.000	0.000
264	A	284	GLU	-1	-0.693	-0.805	25.064	0.208	0.208	0.000	0.000	0.000	0.000
265	A	285	GLN	0	0.051	0.036	21.634	0.037	0.037	0.000	0.000	0.000	0.000
266	A	286	ALA	0	-0.008	-0.007	20.956	0.038	0.038	0.000	0.000	0.000	0.000
267	A	287	GLY	0	-0.068	-0.048	22.110	0.006	0.006	0.000	0.000	0.000	0.000
268	A	288	GLY	0	0.010	0.026	25.387	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	289	LYS	1	0.805	0.895	27.371	-0.156	-0.156	0.000	0.000	0.000	0.000
270	A	290	ALA	0	0.019	0.002	29.529	0.002	0.002	0.000	0.000	0.000	0.000
271	A	291	SER	0	-0.002	-0.009	31.506	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	292	ASP	-1	-0.670	-0.804	35.091	0.108	0.108	0.000	0.000	0.000	0.000
273	A	293	GLY	0	-0.039	-0.033	37.554	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	294	LYS	1	0.884	0.948	39.569	-0.083	-0.083	0.000	0.000	0.000	0.000
275	A	295	GLU	-1	-0.770	-0.876	39.609	0.099	0.099	0.000	0.000	0.000	0.000
276	A	296	ARG	1	0.692	0.816	31.115	-0.166	-0.166	0.000	0.000	0.000	0.000
277	A	297	ILE	0	0.030	0.017	32.236	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	298	LEU	0	-0.032	-0.018	29.200	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	299	ASP	-1	-0.794	-0.870	33.352	0.136	0.136	0.000	0.000	0.000	0.000
280	A	300	ILE	0	-0.041	0.020	36.727	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	301	ILE	0	0.014	0.010	37.588	0.004	0.004	0.000	0.000	0.000	0.000
282	A	302	PRO	0	-0.020	0.002	36.324	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	303	GLU	-1	-0.859	-0.904	39.173	0.071	0.071	0.000	0.000	0.000	0.000
284	A	304	THR	0	-0.032	-0.002	40.464	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	305	LEU	0	0.023	0.007	35.559	0.006	0.006	0.000	0.000	0.000	0.000
286	A	306	HIS	0	0.017	0.027	36.156	0.008	0.008	0.000	0.000	0.000	0.000
287	A	307	GLN	0	0.024	0.033	37.979	0.001	0.001	0.000	0.000	0.000	0.000
288	A	308	ARG	1	0.824	0.916	37.135	-0.067	-0.067	0.000	0.000	0.000	0.000
289	A	309	ARG	1	0.804	0.876	36.231	-0.097	-0.097	0.000	0.000	0.000	0.000
290	A	310	SER	0	-0.019	0.000	36.569	0.001	0.001	0.000	0.000	0.000	0.000
291	A	311	PHE	0	-0.004	-0.003	28.844	0.005	0.005	0.000	0.000	0.000	0.000
292	A	312	PHE	0	-0.023	-0.013	33.426	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	313	VAL	0	0.033	0.021	27.495	0.006	0.006	0.000	0.000	0.000	0.000
294	A	314	GLY	0	0.033	0.010	27.271	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	315	ASN	0	-0.009	-0.014	26.829	0.005	0.005	0.000	0.000	0.000	0.000
296	A	316	ASP	-1	-0.723	-0.853	29.075	0.190	0.190	0.000	0.000	0.000	0.000
297	A	317	HIS	0	-0.017	-0.010	31.348	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	318	MET	0	-0.078	-0.014	31.495	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	319	VAL	0	0.014	0.005	31.903	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	320	GLU	-1	-0.784	-0.890	34.792	0.147	0.147	0.000	0.000	0.000	0.000
301	A	321	ASP	-1	-0.757	-0.842	37.261	0.116	0.116	0.000	0.000	0.000	0.000
302	A	322	VAL	0	-0.041	-0.010	36.505	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	323	GLU	-1	-0.742	-0.837	37.924	0.125	0.125	0.000	0.000	0.000	0.000
304	A	324	ARG	1	0.918	0.970	40.776	-0.109	-0.109	0.000	0.000	0.000	0.000
305	A	325	PHE	0	-0.012	-0.014	41.812	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	326	ILE	0	-0.021	-0.009	41.013	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	327	ARG	1	0.812	0.902	42.586	-0.101	-0.101	0.000	0.000	0.000	0.000
308	A	328	GLU	-1	-0.876	-0.934	47.018	0.080	0.080	0.000	0.000	0.000	0.000
309	A	329	PHE	0	-0.095	-0.051	47.454	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	330	PRO	0	0.040	0.031	48.070	0.002	0.002	0.000	0.000	0.000	0.000
311	A	331	ASP	-1	-0.911	-0.937	49.235	0.058	0.058	0.000	0.000	0.000	0.000
312	A	332	ALA	-1	-0.831	-0.892	48.008	0.064	0.064	0.000	0.000	0.000	0.000
313	A	342	SO4	-2	-1.802	-1.909	36.666	0.134	0.134	0.000	0.000	0.000	0.000
314	A	343	SO4	-2	-1.813	-1.893	48.227	0.162	0.162	0.000	0.000	0.000	0.000
315	A	344	SO4	-2	-1.680	-1.819	6.301	-0.426	-0.426	0.000	0.000	0.000	0.000
316	A	345	SO4	-2	-1.668	-1.787	34.584	0.164	0.164	0.000	0.000	0.000	0.000
317	A	346	SO4	-2	-1.820	-1.917	21.939	0.222	0.222	0.000	0.000	0.000	0.000
318	A	347	SO4	-2	-1.846	-1.909	31.593	0.346	0.346	0.000	0.000	0.000	0.000
319	A	348	SO4	-2	-1.703	-1.856	31.387	0.156	0.156	0.000	0.000	0.000	0.000
320	A	349	HOH	0	-0.047	-0.040	44.381	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	350	HOH	0	-0.051	-0.042	42.343	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	351	HOH	0	-0.016	-0.017	41.577	0.000	0.000	0.000	0.000	0.000	0.000
323	A	352	HOH	0	0.040	0.026	24.888	0.004	0.004	0.000	0.000	0.000	0.000
324	A	353	HOH	0	-0.053	-0.039	47.153	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	354	HOH	0	0.006	0.007	34.732	0.001	0.001	0.000	0.000	0.000	0.000
326	A	355	HOH	0	0.006	-0.016	36.164	0.001	0.001	0.000	0.000	0.000	0.000
327	A	356	HOH	0	-0.011	-0.013	36.849	0.002	0.002	0.000	0.000	0.000	0.000
328	A	357	HOH	0	-0.036	-0.040	38.827	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	358	HOH	0	-0.032	-0.032	11.636	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	359	HOH	0	0.029	0.008	11.743	0.016	0.016	0.000	0.000	0.000	0.000
331	A	360	HOH	0	-0.069	-0.045	25.374	0.002	0.002	0.000	0.000	0.000	0.000
332	A	361	HOH	0	-0.018	-0.025	16.329	-0.017	-0.017	0.000	0.000	0.000	0.000
333	A	362	HOH	0	-0.031	-0.018	23.926	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	363	HOH	0	-0.012	-0.019	33.223	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	364	HOH	0	-0.028	-0.018	14.477	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	365	HOH	0	-0.036	-0.026	25.843	0.001	0.001	0.000	0.000	0.000	0.000
337	A	366	HOH	0	0.040	0.005	25.729	0.001	0.001	0.000	0.000	0.000	0.000
338	A	367	HOH	0	-0.017	-0.011	19.939	0.001	0.001	0.000	0.000	0.000	0.000
339	A	368	HOH	0	-0.064	-0.037	48.129	0.001	0.001	0.000	0.000	0.000	0.000
340	A	369	HOH	0	-0.011	-0.006	50.615	0.000	0.000	0.000	0.000	0.000	0.000
341	A	372	HOH	0	0.008	-0.002	41.745	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	373	HOH	0	-0.013	-0.002	47.251	0.002	0.002	0.000	0.000	0.000	0.000
343	A	375	HOH	0	0.030	0.036	30.591	0.005	0.005	0.000	0.000	0.000	0.000
344	A	377	HOH	0	-0.003	-0.010	34.425	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	378	HOH	0	0.010	-0.003	39.977	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	379	HOH	0	-0.010	-0.011	36.209	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	380	HOH	0	-0.011	-0.003	40.817	0.000	0.000	0.000	0.000	0.000	0.000
348	A	381	HOH	0	-0.007	-0.026	42.722	0.002	0.002	0.000	0.000	0.000	0.000
349	A	382	HOH	0	0.007	0.004	40.921	0.002	0.002	0.000	0.000	0.000	0.000
350	A	384	HOH	0	-0.013	-0.003	43.526	0.001	0.001	0.000	0.000	0.000	0.000
351	A	385	HOH	0	-0.082	-0.060	42.577	0.000	0.000	0.000	0.000	0.000	0.000
352	A	386	HOH	0	-0.001	0.001	18.306	0.018	0.018	0.000	0.000	0.000	0.000
353	A	387	HOH	0	-0.006	-0.010	44.479	0.002	0.002	0.000	0.000	0.000	0.000
354	A	389	HOH	0	-0.031	-0.031	45.949	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	390	HOH	0	-0.036	-0.027	45.360	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	391	HOH	0	-0.047	-0.042	46.112	0.001	0.001	0.000	0.000	0.000	0.000
357	A	394	HOH	0	-0.003	-0.029	35.700	0.003	0.003	0.000	0.000	0.000	0.000
358	A	395	HOH	0	0.025	0.014	35.414	0.004	0.004	0.000	0.000	0.000	0.000
359	A	396	HOH	0	-0.043	-0.027	37.355	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	397	HOH	0	-0.039	-0.027	40.187	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	399	HOH	0	-0.016	-0.011	35.246	0.000	0.000	0.000	0.000	0.000	0.000
362	A	400	HOH	0	0.003	-0.010	31.692	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	401	HOH	0	0.004	-0.008	31.666	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	402	HOH	0	-0.006	-0.001	34.130	0.001	0.001	0.000	0.000	0.000	0.000
365	A	404	HOH	0	-0.035	-0.025	26.076	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	405	HOH	0	0.001	0.002	27.901	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	406	HOH	0	0.002	-0.002	29.462	0.000	0.000	0.000	0.000	0.000	0.000
368	A	407	HOH	0	-0.008	-0.009	32.189	0.001	0.001	0.000	0.000	0.000	0.000
369	A	408	HOH	0	-0.027	-0.040	46.712	0.002	0.002	0.000	0.000	0.000	0.000
370	A	410	HOH	0	-0.049	-0.052	46.571	0.001	0.001	0.000	0.000	0.000	0.000
371	A	411	HOH	0	0.001	-0.005	46.954	0.000	0.000	0.000	0.000	0.000	0.000
372	A	412	HOH	0	0.048	0.026	40.884	0.001	0.001	0.000	0.000	0.000	0.000
373	A	414	HOH	0	-0.029	-0.034	41.076	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	415	HOH	0	0.049	0.038	44.223	0.002	0.002	0.000	0.000	0.000	0.000
375	A	416	HOH	0	0.034	0.028	30.068	0.002	0.002	0.000	0.000	0.000	0.000
376	A	417	HOH	0	0.010	0.008	16.791	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	418	HOH	0	-0.019	-0.022	13.758	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	419	HOH	0	0.003	0.006	12.686	0.035	0.035	0.000	0.000	0.000	0.000
379	A	420	HOH	0	0.009	0.005	7.298	0.129	0.129	0.000	0.000	0.000	0.000
380	A	421	HOH	0	-0.025	-0.012	7.475	0.067	0.067	0.000	0.000	0.000	0.000
381	A	422	HOH	0	-0.022	-0.013	30.157	0.000	0.000	0.000	0.000	0.000	0.000
382	A	423	HOH	0	-0.029	-0.028	33.350	0.004	0.004	0.000	0.000	0.000	0.000
383	A	424	HOH	0	-0.012	-0.018	33.953	0.004	0.004	0.000	0.000	0.000	0.000
384	A	425	HOH	0	-0.043	-0.026	38.866	0.002	0.002	0.000	0.000	0.000	0.000
385	A	426	HOH	0	-0.042	-0.024	40.120	0.001	0.001	0.000	0.000	0.000	0.000
386	A	427	HOH	0	-0.014	-0.005	42.321	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	428	HOH	0	0.036	0.021	41.626	0.001	0.001	0.000	0.000	0.000	0.000
388	A	429	HOH	0	-0.020	-0.017	42.780	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	430	HOH	0	0.021	0.007	41.051	0.002	0.002	0.000	0.000	0.000	0.000
390	A	431	HOH	0	-0.039	-0.034	39.700	0.000	0.000	0.000	0.000	0.000	0.000
391	A	432	HOH	0	0.061	0.031	33.619	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	433	HOH	0	0.016	0.006	34.720	0.002	0.002	0.000	0.000	0.000	0.000
393	A	434	HOH	0	-0.026	-0.049	33.024	0.000	0.000	0.000	0.000	0.000	0.000
394	A	435	HOH	0	-0.031	-0.014	52.499	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	436	HOH	0	-0.029	-0.035	42.571	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	440	HOH	0	0.036	0.011	47.262	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	441	HOH	0	-0.013	-0.012	44.815	0.000	0.000	0.000	0.000	0.000	0.000
398	A	442	HOH	0	-0.019	-0.006	28.474	0.001	0.001	0.000	0.000	0.000	0.000
399	A	443	HOH	0	-0.001	0.004	11.338	0.000	0.000	0.000	0.000	0.000	0.000
400	A	444	HOH	0	-0.034	-0.026	23.923	-0.007	-0.007	0.000	0.000	0.000	0.000
401	A	445	HOH	0	0.009	-0.001	27.688	0.009	0.009	0.000	0.000	0.000	0.000
402	A	447	HOH	0	-0.040	-0.031	38.443	0.000	0.000	0.000	0.000	0.000	0.000
403	A	448	HOH	0	-0.044	-0.037	40.552	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	449	HOH	0	0.002	0.006	42.230	0.000	0.000	0.000	0.000	0.000	0.000
405	A	451	HOH	0	-0.015	-0.016	41.760	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	453	HOH	0	-0.027	-0.022	47.366	0.001	0.001	0.000	0.000	0.000	0.000
407	A	456	HOH	0	0.014	0.013	21.152	0.013	0.013	0.000	0.000	0.000	0.000
408	A	457	HOH	0	0.004	-0.008	19.075	0.014	0.014	0.000	0.000	0.000	0.000
409	A	458	HOH	0	-0.006	0.003	26.904	0.001	0.001	0.000	0.000	0.000	0.000
410	A	459	HOH	0	-0.014	-0.019	36.230	0.001	0.001	0.000	0.000	0.000	0.000
411	A	461	HOH	0	-0.003	-0.007	32.327	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	462	HOH	0	-0.020	-0.023	33.521	0.002	0.002	0.000	0.000	0.000	0.000
413	A	463	HOH	0	0.022	0.028	30.927	0.004	0.004	0.000	0.000	0.000	0.000
414	A	464	HOH	0	-0.016	-0.020	35.231	0.003	0.003	0.000	0.000	0.000	0.000
415	A	465	HOH	0	-0.041	-0.029	30.824	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	466	HOH	0	-0.012	-0.012	28.587	0.000	0.000	0.000	0.000	0.000	0.000
417	A	467	HOH	0	-0.027	-0.010	30.223	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	468	HOH	0	0.026	0.016	40.213	0.001	0.001	0.000	0.000	0.000	0.000
419	A	471	HOH	0	0.038	0.024	45.338	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	472	HOH	0	0.042	0.031	29.917	0.003	0.003	0.000	0.000	0.000	0.000
421	A	473	HOH	0	-0.037	-0.028	32.970	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	474	HOH	0	-0.027	-0.017	41.018	0.001	0.001	0.000	0.000	0.000	0.000
423	A	475	HOH	0	-0.052	-0.037	42.123	0.000	0.000	0.000	0.000	0.000	0.000
424	A	476	HOH	0	-0.055	-0.040	39.455	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	477	HOH	0	-0.028	-0.021	32.794	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	478	HOH	0	-0.042	-0.027	36.436	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	479	HOH	0	-0.068	-0.047	28.374	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	481	HOH	0	-0.007	-0.007	23.785	-0.007	-0.007	0.000	0.000	0.000	0.000
429	A	482	HOH	0	-0.029	-0.018	26.242	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	484	HOH	0	0.005	-0.011	48.639	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	485	HOH	0	0.009	0.000	49.413	0.000	0.000	0.000	0.000	0.000	0.000
432	A	488	HOH	0	0.024	0.019	23.765	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	490	HOH	0	-0.007	-0.002	27.146	-0.007	-0.007	0.000	0.000	0.000	0.000
434	A	491	HOH	0	-0.016	-0.015	25.571	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	493	HOH	0	-0.046	-0.026	18.210	-0.010	-0.010	0.000	0.000	0.000	0.000
436	A	494	HOH	0	-0.010	0.002	46.316	0.001	0.001	0.000	0.000	0.000	0.000
437	A	495	HOH	0	0.011	-0.003	2.416	-2.421	-1.396	3.307	-2.216	-2.116	-0.024
438	A	496	HOH	0	-0.034	-0.023	14.041	-0.013	-0.013	0.000	0.000	0.000	0.000
439	A	497	HOH	0	-0.009	-0.025	47.394	0.000	0.000	0.000	0.000	0.000	0.000
440	A	498	HOH	0	-0.030	-0.012	36.923	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	499	HOH	0	-0.022	-0.019	27.750	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	501	HOH	0	-0.010	-0.008	32.205	0.004	0.004	0.000	0.000	0.000	0.000
443	A	502	HOH	0	-0.023	-0.025	33.904	0.003	0.003	0.000	0.000	0.000	0.000
444	A	504	HOH	0	-0.016	0.008	31.414	0.001	0.001	0.000	0.000	0.000	0.000
445	A	507	HOH	0	-0.034	-0.025	9.858	-0.052	-0.052	0.000	0.000	0.000	0.000
446	A	508	HOH	0	-0.051	-0.034	2.662	-3.225	-2.430	1.592	-1.039	-1.348	-0.010
447	A	509	HOH	0	-0.022	-0.017	2.127	-9.330	-11.053	5.823	-2.264	-1.837	0.024
448	A	510	HOH	0	-0.050	-0.030	5.899	0.415	0.415	0.000	0.000	0.000	0.000
449	A	513	HOH	0	-0.023	-0.008	15.802	0.023	0.023	0.000	0.000	0.000	0.000
450	A	514	HOH	0	-0.008	-0.012	15.333	0.008	0.008	0.000	0.000	0.000	0.000
451	A	515	HOH	0	0.020	0.018	8.457	0.088	0.088	0.000	0.000	0.000	0.000
452	A	516	HOH	0	-0.039	-0.024	21.731	-0.005	-0.005	0.000	0.000	0.000	0.000
453	A	517	HOH	0	0.004	-0.007	31.874	0.002	0.002	0.000	0.000	0.000	0.000
454	A	521	HOH	0	0.021	0.016	33.491	0.001	0.001	0.000	0.000	0.000	0.000
455	A	523	HOH	0	-0.037	-0.021	21.724	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	524	HOH	0	-0.027	-0.027	36.272	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	526	HOH	0	-0.014	-0.014	37.310	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	527	HOH	0	-0.022	-0.016	38.409	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	528	HOH	0	0.015	0.016	37.290	0.001	0.001	0.000	0.000	0.000	0.000
460	A	529	HOH	0	-0.031	-0.032	37.427	0.000	0.000	0.000	0.000	0.000	0.000
461	A	530	HOH	0	0.000	-0.004	29.075	0.001	0.001	0.000	0.000	0.000	0.000
462	A	531	HOH	0	-0.011	-0.007	32.812	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	533	HOH	0	-0.033	-0.023	29.567	0.000	0.000	0.000	0.000	0.000	0.000
464	A	534	HOH	0	0.007	0.005	21.604	0.000	0.000	0.000	0.000	0.000	0.000
465	A	535	HOH	0	-0.011	-0.016	23.034	0.005	0.005	0.000	0.000	0.000	0.000
466	A	537	HOH	0	-0.023	-0.023	35.856	0.001	0.001	0.000	0.000	0.000	0.000
467	A	540	HOH	0	-0.029	-0.028	38.487	0.000	0.000	0.000	0.000	0.000	0.000
468	A	548	HOH	0	-0.022	-0.009	33.338	0.002	0.002	0.000	0.000	0.000	0.000
469	A	550	HOH	0	-0.038	-0.030	39.400	0.001	0.001	0.000	0.000	0.000	0.000
470	A	553	HOH	0	-0.027	-0.026	38.248	0.000	0.000	0.000	0.000	0.000	0.000
471	A	556	HOH	0	-0.003	-0.014	37.232	0.003	0.003	0.000	0.000	0.000	0.000
472	A	557	HOH	0	0.011	0.014	38.297	0.003	0.003	0.000	0.000	0.000	0.000
473	A	559	HOH	0	0.002	0.005	39.284	0.001	0.001	0.000	0.000	0.000	0.000
474	A	560	HOH	0	-0.007	0.002	43.126	0.001	0.001	0.000	0.000	0.000	0.000
475	A	561	HOH	0	-0.032	-0.024	42.996	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	563	HOH	0	-0.032	-0.017	42.306	0.000	0.000	0.000	0.000	0.000	0.000
477	A	565	HOH	0	-0.065	-0.037	43.732	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	570	HOH	0	-0.040	-0.026	27.252	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	571	HOH	0	0.023	0.025	25.143	0.011	0.011	0.000	0.000	0.000	0.000
480	A	572	HOH	0	-0.027	-0.017	22.234	0.011	0.011	0.000	0.000	0.000	0.000
481	A	573	HOH	0	-0.012	-0.006	25.333	0.000	0.000	0.000	0.000	0.000	0.000
482	A	574	HOH	0	0.020	0.018	18.246	-0.023	-0.023	0.000	0.000	0.000	0.000
483	A	575	HOH	0	-0.052	-0.033	28.056	0.005	0.005	0.000	0.000	0.000	0.000
484	A	578	HOH	0	-0.033	-0.025	40.150	0.001	0.001	0.000	0.000	0.000	0.000
485	A	580	HOH	0	-0.031	-0.027	39.600	0.000	0.000	0.000	0.000	0.000	0.000
486	A	589	HOH	0	0.004	-0.006	34.595	0.003	0.003	0.000	0.000	0.000	0.000
487	A	592	HOH	0	-0.036	-0.016	17.417	-0.012	-0.012	0.000	0.000	0.000	0.000
488	A	593	HOH	0	0.012	0.002	22.564	0.006	0.006	0.000	0.000	0.000	0.000
489	A	594	HOH	0	-0.007	0.003	9.195	0.026	0.026	0.000	0.000	0.000	0.000
490	A	595	HOH	0	0.029	0.016	9.218	-0.092	-0.092	0.000	0.000	0.000	0.000
491	A	596	HOH	0	-0.052	-0.030	19.582	0.012	0.012	0.000	0.000	0.000	0.000
492	A	597	HOH	0	-0.035	-0.023	23.931	0.006	0.006	0.000	0.000	0.000	0.000
493	A	599	HOH	0	-0.027	-0.028	30.193	0.001	0.001	0.000	0.000	0.000	0.000
494	A	600	HOH	0	-0.059	-0.042	31.711	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	603	HOH	0	-0.047	-0.036	26.369	-0.007	-0.007	0.000	0.000	0.000	0.000
496	A	605	HOH	0	-0.024	-0.016	32.957	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	608	HOH	0	-0.009	-0.011	41.851	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	612	HOH	0	-0.008	-0.006	16.685	-0.022	-0.022	0.000	0.000	0.000	0.000
499	A	613	HOH	0	-0.007	-0.013	32.347	0.001	0.001	0.000	0.000	0.000	0.000
500	A	614	HOH	0	0.011	0.010	35.919	0.000	0.000	0.000	0.000	0.000	0.000
501	A	615	HOH	0	-0.035	-0.029	34.972	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	616	HOH	0	0.014	0.021	38.441	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	617	HOH	0	-0.060	-0.035	47.959	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	618	HOH	0	-0.020	-0.022	44.958	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	619	HOH	0	-0.060	-0.035	46.176	0.000	0.000	0.000	0.000	0.000	0.000
506	A	621	HOH	0	-0.032	-0.027	44.342	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	623	HOH	0	-0.008	-0.006	44.421	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	624	HOH	0	-0.004	-0.006	46.485	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	625	HOH	0	-0.035	-0.025	36.603	0.001	0.001	0.000	0.000	0.000	0.000
510	A	632	HOH	0	-0.027	-0.027	32.478	-0.002	-0.002	0.000	0.000	0.000	0.000
511	A	633	HOH	0	-0.051	-0.032	30.613	0.002	0.002	0.000	0.000	0.000	0.000
512	A	637	HOH	0	0.002	-0.012	15.768	0.017	0.017	0.000	0.000	0.000	0.000
513	A	641	HOH	0	-0.032	-0.024	34.472	0.003	0.003	0.000	0.000	0.000	0.000
514	A	642	HOH	0	-0.026	-0.016	31.424	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	645	HOH	0	-0.032	-0.023	23.412	0.007	0.007	0.000	0.000	0.000	0.000
516	A	650	HOH	0	0.016	0.019	50.849	0.001	0.001	0.000	0.000	0.000	0.000
517	A	653	HOH	0	0.008	0.013	44.425	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	655	HOH	0	-0.045	-0.023	45.631	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	656	HOH	0	-0.039	-0.024	47.601	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	657	HOH	0	-0.053	-0.034	42.284	0.002	0.002	0.000	0.000	0.000	0.000
521	A	658	HOH	0	-0.007	-0.008	47.527	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	662	HOH	0	-0.037	-0.020	44.355	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	671	HOH	0	-0.022	-0.037	41.797	0.000	0.000	0.000	0.000	0.000	0.000
524	A	675	HOH	0	0.001	0.001	51.365	0.001	0.001	0.000	0.000	0.000	0.000
525	A	678	HOH	0	-0.045	-0.032	34.971	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	685	HOH	0	0.019	0.008	18.489	-0.005	-0.005	0.000	0.000	0.000	0.000
527	A	688	HOH	0	-0.071	-0.034	32.917	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	691	HOH	0	-0.033	-0.020	39.442	0.001	0.001	0.000	0.000	0.000	0.000
529	A	693	HOH	0	-0.035	-0.017	5.547	-0.240	-0.240	0.000	0.000	0.000	0.000
530	A	694	HOH	0	0.007	0.006	2.050	-1.892	-3.626	6.513	-2.449	-2.330	-0.023
531	A	695	HOH	0	0.003	0.006	12.440	-0.032	-0.032	0.000	0.000	0.000	0.000
532	A	696	HOH	0	-0.028	-0.018	14.290	-0.012	-0.012	0.000	0.000	0.000	0.000
533	A	697	HOH	0	-0.029	-0.014	9.234	0.175	0.175	0.000	0.000	0.000	0.000
534	A	699	HOH	0	-0.042	-0.022	6.346	-0.027	-0.027	0.000	0.000	0.000	0.000

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