FMO DATABASE

FMODB ID: P379L

Calculation Name: 1CS1-A-Xray28

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid

ligand 3-letter code: LLP

PDB ID: 1CS1

Chain ID: A

ChEMBL ID:

UniProt ID: P00935

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

Apendix: None

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	621
LigandResidueName
LigandFragmentNumber	0
LigandCharge	LLP=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-7448443.992225
FMO2-HF: Nuclear repulsion	7284858.989792
FMO2-HF: Total energy	-163585.002433
FMO2-MP2: Total energy	-164058.050574

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:2:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.766	2.533	-0.01	-0.348	-0.409	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.022

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	4	LYS	1	1.007	1.014	3.872	1.425	2.192	-0.010	-0.348	-0.409
4	A	5	GLN	0	0.090	0.056	6.959	-0.049	-0.049	0.000	0.000	0.000
5	A	6	ALA	0	0.018	-0.001	9.770	0.022	0.022	0.000	0.000	0.000
6	A	7	THR	0	-0.062	-0.034	7.650	-0.008	-0.008	0.000	0.000	0.000
7	A	8	ILE	0	0.019	0.020	6.063	0.034	0.034	0.000	0.000	0.000
8	A	9	ALA	0	0.022	0.017	9.278	0.096	0.096	0.000	0.000	0.000
9	A	10	VAL	0	-0.013	0.003	12.664	0.050	0.050	0.000	0.000	0.000
10	A	11	ARG	1	0.923	0.934	10.744	0.525	0.525	0.000	0.000	0.000
11	A	12	SER	0	-0.010	0.015	10.931	0.053	0.053	0.000	0.000	0.000
12	A	13	GLY	0	0.065	0.016	12.197	0.032	0.032	0.000	0.000	0.000
13	A	14	LEU	0	-0.092	-0.039	14.628	0.025	0.025	0.000	0.000	0.000
14	A	15	ASN	0	-0.074	-0.050	15.637	0.006	0.006	0.000	0.000	0.000
15	A	16	ASP	-1	-0.769	-0.822	17.988	-0.068	-0.068	0.000	0.000	0.000
16	A	17	ASP	-1	-0.763	-0.871	18.752	-0.056	-0.056	0.000	0.000	0.000
17	A	18	GLU	-1	-0.851	-0.930	20.584	-0.048	-0.048	0.000	0.000	0.000
18	A	19	GLN	0	-0.094	-0.030	23.168	0.006	0.006	0.000	0.000	0.000
19	A	20	TYR	0	-0.031	-0.040	26.289	0.003	0.003	0.000	0.000	0.000
20	A	21	GLY	0	0.000	0.034	23.267	-0.002	-0.002	0.000	0.000	0.000
21	A	22	CYS	0	-0.068	-0.019	23.642	-0.008	-0.008	0.000	0.000	0.000
22	A	23	VAL	0	0.072	0.035	18.976	-0.006	-0.006	0.000	0.000	0.000
23	A	24	VAL	0	-0.012	-0.003	19.639	-0.015	-0.015	0.000	0.000	0.000
24	A	25	PRO	0	0.015	0.031	19.498	0.013	0.013	0.000	0.000	0.000
25	A	26	PRO	0	0.061	0.068	22.295	-0.001	-0.001	0.000	0.000	0.000
26	A	27	ILE	0	0.019	0.018	25.120	0.000	0.000	0.000	0.000	0.000
27	A	28	HIS	0	-0.047	-0.025	24.121	0.007	0.007	0.000	0.000	0.000
28	A	29	LEU	0	0.062	0.016	28.510	0.003	0.003	0.000	0.000	0.000
29	A	30	SER	0	-0.047	-0.017	31.566	0.004	0.004	0.000	0.000	0.000
30	A	31	SER	0	0.039	0.025	32.034	0.000	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.019	0.007	34.002	0.003	0.003	0.000	0.000	0.000
32	A	33	TYR	0	0.029	0.012	29.075	-0.002	-0.002	0.000	0.000	0.000
33	A	34	ASN	0	0.037	0.039	33.415	0.004	0.004	0.000	0.000	0.000
34	A	35	PHE	0	0.011	0.008	33.780	0.000	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.035	-0.006	32.206	-0.003	-0.003	0.000	0.000	0.000
36	A	37	GLY	0	0.045	0.017	34.663	-0.001	-0.001	0.000	0.000	0.000
37	A	38	PHE	0	-0.013	-0.016	37.774	0.001	0.001	0.000	0.000	0.000
38	A	39	ASN	0	-0.048	-0.038	38.355	0.001	0.001	0.000	0.000	0.000
39	A	40	GLU	-1	-0.928	-0.953	34.518	0.014	0.014	0.000	0.000	0.000
40	A	41	PRO	0	0.008	0.017	32.181	-0.003	-0.003	0.000	0.000	0.000
41	A	42	ARG	1	0.900	0.927	28.616	0.010	0.010	0.000	0.000	0.000
42	A	43	ALA	0	0.043	0.028	24.522	0.002	0.002	0.000	0.000	0.000
43	A	44	HIS	0	-0.049	0.024	23.517	0.003	0.003	0.000	0.000	0.000
44	A	45	ASP	-1	-0.872	-0.940	28.438	0.007	0.007	0.000	0.000	0.000
45	A	46	TYR	0	-0.002	-0.025	31.197	-0.002	-0.002	0.000	0.000	0.000
46	A	47	SER	0	0.069	0.046	29.832	0.001	0.001	0.000	0.000	0.000
47	A	48	ARG	1	0.900	0.966	29.574	-0.001	-0.001	0.000	0.000	0.000
48	A	49	ARG	1	0.929	0.983	28.100	-0.011	-0.011	0.000	0.000	0.000
49	A	50	GLY	0	0.025	0.015	26.284	0.004	0.004	0.000	0.000	0.000
50	A	51	ASN	0	-0.008	-0.011	25.454	-0.006	-0.006	0.000	0.000	0.000
51	A	52	PRO	0	0.041	0.023	23.125	-0.001	-0.001	0.000	0.000	0.000
52	A	53	THR	0	0.049	0.010	21.781	-0.004	-0.004	0.000	0.000	0.000
53	A	54	ARG	1	0.774	0.878	21.642	0.008	0.008	0.000	0.000	0.000
54	A	55	ASP	-1	-0.781	-0.867	19.699	-0.009	-0.009	0.000	0.000	0.000
55	A	56	VAL	0	-0.021	0.016	16.755	0.000	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.042	0.024	16.431	-0.017	-0.017	0.000	0.000	0.000
57	A	58	GLN	0	0.026	0.042	17.236	-0.002	-0.002	0.000	0.000	0.000
58	A	59	ARG	1	0.903	0.944	13.417	0.054	0.054	0.000	0.000	0.000
59	A	60	ALA	0	0.022	0.022	12.591	-0.001	-0.001	0.000	0.000	0.000
60	A	61	LEU	0	0.001	-0.013	12.918	-0.016	-0.016	0.000	0.000	0.000
61	A	62	ALA	0	-0.014	0.006	13.588	0.009	0.009	0.000	0.000	0.000
62	A	63	GLU	-1	-0.787	-0.815	8.660	-0.251	-0.251	0.000	0.000	0.000
63	A	64	LEU	0	-0.027	0.007	9.555	0.006	0.006	0.000	0.000	0.000
64	A	65	GLU	-1	-0.688	-0.835	11.693	-0.001	-0.001	0.000	0.000	0.000
65	A	66	GLY	0	-0.018	0.034	10.058	0.036	0.036	0.000	0.000	0.000
66	A	67	GLY	0	-0.006	0.002	11.043	0.048	0.048	0.000	0.000	0.000
67	A	68	ALA	0	-0.039	-0.017	12.583	0.012	0.012	0.000	0.000	0.000
68	A	69	GLY	0	-0.009	-0.018	14.461	-0.008	-0.008	0.000	0.000	0.000
69	A	70	ALA	0	-0.023	-0.023	16.339	0.000	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.006	0.007	18.757	-0.003	-0.003	0.000	0.000	0.000
71	A	72	LEU	0	-0.026	-0.035	22.021	-0.002	-0.002	0.000	0.000	0.000
72	A	73	THR	0	0.006	-0.016	23.626	0.003	0.003	0.000	0.000	0.000
73	A	74	ASN	0	-0.002	-0.021	27.254	-0.003	-0.003	0.000	0.000	0.000
74	A	75	THR	0	0.018	0.023	29.861	-0.002	-0.002	0.000	0.000	0.000
75	A	76	GLY	0	0.116	0.034	27.831	0.003	0.003	0.000	0.000	0.000
76	A	77	MET	0	-0.097	-0.044	28.818	0.005	0.005	0.000	0.000	0.000
77	A	78	SER	0	-0.029	-0.022	30.795	0.004	0.004	0.000	0.000	0.000
78	A	79	ALA	0	0.038	0.031	26.300	0.004	0.004	0.000	0.000	0.000
79	A	80	ILE	0	0.006	-0.004	28.254	0.006	0.006	0.000	0.000	0.000
80	A	81	HIS	0	0.010	0.018	30.184	0.004	0.004	0.000	0.000	0.000
81	A	82	LEU	0	-0.009	0.018	26.814	0.002	0.002	0.000	0.000	0.000
82	A	83	VAL	0	0.021	0.003	26.512	0.004	0.004	0.000	0.000	0.000
83	A	84	THR	0	0.004	0.001	29.306	0.003	0.003	0.000	0.000	0.000
84	A	85	THR	0	-0.054	-0.018	32.850	0.001	0.001	0.000	0.000	0.000
85	A	86	VAL	0	-0.023	-0.005	28.859	0.001	0.001	0.000	0.000	0.000
86	A	87	PHE	0	-0.003	0.004	26.473	0.003	0.003	0.000	0.000	0.000
87	A	88	LEU	0	-0.007	0.020	32.461	0.001	0.001	0.000	0.000	0.000
88	A	89	LYS	1	0.960	1.010	36.018	-0.029	-0.029	0.000	0.000	0.000
89	A	90	PRO	0	0.031	0.005	39.439	0.000	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.003	0.013	42.918	0.001	0.001	0.000	0.000	0.000
91	A	92	ASP	-1	-0.810	-0.868	37.701	0.028	0.028	0.000	0.000	0.000
92	A	93	LEU	0	-0.021	-0.006	38.291	-0.002	-0.002	0.000	0.000	0.000
93	A	94	LEU	0	0.005	0.015	33.211	0.003	0.003	0.000	0.000	0.000
94	A	95	VAL	0	0.003	0.001	34.477	-0.002	-0.002	0.000	0.000	0.000
95	A	96	ALA	0	-0.009	-0.019	33.595	0.001	0.001	0.000	0.000	0.000
96	A	97	PRO	0	-0.010	0.000	31.687	0.000	0.000	0.000	0.000	0.000
97	A	98	HIS	0	-0.018	-0.006	34.642	-0.001	-0.001	0.000	0.000	0.000
98	A	99	ASP	-1	-0.771	-0.870	34.599	0.001	0.001	0.000	0.000	0.000
99	A	100	CYS	0	-0.023	-0.001	33.144	-0.002	-0.002	0.000	0.000	0.000
100	A	101	TYR	0	-0.007	-0.009	32.127	-0.002	-0.002	0.000	0.000	0.000
101	A	102	GLY	0	0.094	0.044	34.163	0.002	0.002	0.000	0.000	0.000
102	A	103	GLY	0	-0.038	-0.030	35.833	0.001	0.001	0.000	0.000	0.000
103	A	104	SER	0	0.008	-0.035	31.984	0.001	0.001	0.000	0.000	0.000
104	A	105	TYR	0	0.052	0.037	35.037	0.002	0.002	0.000	0.000	0.000
105	A	106	ARG	1	0.976	0.990	37.377	0.009	0.009	0.000	0.000	0.000
106	A	107	LEU	0	-0.026	-0.010	34.855	0.000	0.000	0.000	0.000	0.000
107	A	108	PHE	0	0.048	0.018	32.830	0.001	0.001	0.000	0.000	0.000
108	A	109	ASP	-1	-0.814	-0.893	38.878	0.004	0.004	0.000	0.000	0.000
109	A	110	SER	0	-0.083	-0.041	41.359	0.000	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.028	0.011	38.688	0.000	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.040	0.039	41.833	0.001	0.001	0.000	0.000	0.000
112	A	113	LYS	1	0.876	0.948	43.411	-0.002	-0.002	0.000	0.000	0.000
113	A	114	ARG	1	0.823	0.903	45.078	-0.005	-0.005	0.000	0.000	0.000
114	A	115	GLY	0	0.011	0.013	46.201	0.000	0.000	0.000	0.000	0.000
115	A	116	CYS	0	-0.035	-0.016	41.496	0.001	0.001	0.000	0.000	0.000
116	A	117	TYR	0	0.034	0.031	37.331	0.001	0.001	0.000	0.000	0.000
117	A	118	ARG	1	0.920	0.956	40.760	-0.022	-0.022	0.000	0.000	0.000
118	A	119	VAL	0	0.014	0.003	37.810	0.002	0.002	0.000	0.000	0.000
119	A	120	LEU	0	0.014	0.003	38.800	-0.001	-0.001	0.000	0.000	0.000
120	A	121	PHE	0	-0.035	-0.002	37.292	0.001	0.001	0.000	0.000	0.000
121	A	122	VAL	0	-0.002	-0.012	37.115	0.000	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.711	-0.810	36.735	0.010	0.010	0.000	0.000	0.000
123	A	124	GLN	0	0.012	-0.045	31.356	0.002	0.002	0.000	0.000	0.000
124	A	125	GLY	0	-0.012	-0.013	33.480	0.003	0.003	0.000	0.000	0.000
125	A	126	ASP	-1	-0.825	-0.900	34.801	0.016	0.016	0.000	0.000	0.000
126	A	127	GLU	-1	-0.830	-0.914	34.777	0.034	0.034	0.000	0.000	0.000
127	A	128	GLN	0	0.084	0.053	37.116	0.001	0.001	0.000	0.000	0.000
128	A	129	ALA	0	0.015	0.024	39.642	0.001	0.001	0.000	0.000	0.000
129	A	130	LEU	0	0.017	-0.002	32.537	0.001	0.001	0.000	0.000	0.000
130	A	131	ARG	1	0.839	0.899	35.229	-0.034	-0.034	0.000	0.000	0.000
131	A	132	ALA	0	0.040	0.041	38.148	0.002	0.002	0.000	0.000	0.000
132	A	133	ALA	0	0.042	0.027	37.679	0.000	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.030	-0.027	33.176	0.001	0.001	0.000	0.000	0.000
134	A	135	ALA	0	-0.001	0.014	36.916	0.002	0.002	0.000	0.000	0.000
135	A	136	GLU	-1	-0.935	-0.953	40.023	0.021	0.021	0.000	0.000	0.000
136	A	137	LYS	1	0.791	0.918	35.885	-0.042	-0.042	0.000	0.000	0.000
137	A	138	PRO	0	0.020	0.029	34.396	-0.001	-0.001	0.000	0.000	0.000
138	A	139	LYS	1	0.926	0.981	34.018	-0.033	-0.033	0.000	0.000	0.000
139	A	140	LEU	0	-0.034	0.005	28.649	0.004	0.004	0.000	0.000	0.000
140	A	141	VAL	0	0.018	0.004	29.843	-0.003	-0.003	0.000	0.000	0.000
141	A	142	LEU	0	-0.016	0.000	28.156	0.003	0.003	0.000	0.000	0.000
142	A	143	VAL	0	-0.016	0.001	26.583	-0.001	-0.001	0.000	0.000	0.000
143	A	144	GLU	-1	-0.759	-0.854	27.206	-0.007	-0.007	0.000	0.000	0.000
144	A	145	SER	0	-0.002	0.013	26.420	-0.001	-0.001	0.000	0.000	0.000
145	A	146	PRO	0	0.067	0.025	25.218	0.000	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.001	0.023	28.427	-0.002	-0.002	0.000	0.000	0.000
147	A	148	ASN	0	0.050	0.056	31.735	-0.006	-0.006	0.000	0.000	0.000
148	A	149	PRO	0	0.013	-0.002	33.879	0.002	0.002	0.000	0.000	0.000
149	A	150	LEU	0	0.022	0.020	35.904	-0.002	-0.002	0.000	0.000	0.000
150	A	151	LEU	0	-0.015	0.005	29.838	0.000	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.813	0.934	31.384	-0.006	-0.006	0.000	0.000	0.000
152	A	153	VAL	0	-0.021	-0.021	27.013	0.000	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.005	0.013	28.631	0.002	0.002	0.000	0.000	0.000
154	A	155	ASP	-1	-0.737	-0.873	26.000	0.041	0.041	0.000	0.000	0.000
155	A	156	ILE	0	0.038	0.011	22.471	0.004	0.004	0.000	0.000	0.000
156	A	157	ALA	0	0.026	0.019	22.211	0.005	0.005	0.000	0.000	0.000
157	A	158	LYS	1	0.898	0.969	23.803	-0.030	-0.030	0.000	0.000	0.000
158	A	159	ILE	0	-0.009	-0.005	27.459	0.001	0.001	0.000	0.000	0.000
159	A	160	CYS	0	-0.004	0.005	24.269	0.000	0.000	0.000	0.000	0.000
160	A	161	HIS	0	0.020	0.036	25.897	0.007	0.007	0.000	0.000	0.000
161	A	162	LEU	0	-0.012	-0.011	27.060	-0.001	-0.001	0.000	0.000	0.000
162	A	163	ALA	0	-0.008	0.002	28.370	-0.002	-0.002	0.000	0.000	0.000
163	A	164	ARG	1	0.865	0.922	22.475	-0.094	-0.094	0.000	0.000	0.000
164	A	165	GLU	-1	-0.854	-0.883	28.531	0.070	0.070	0.000	0.000	0.000
165	A	166	VAL	0	-0.051	-0.027	31.481	-0.002	-0.002	0.000	0.000	0.000
166	A	167	GLY	0	0.018	0.010	30.946	-0.004	-0.004	0.000	0.000	0.000
167	A	168	ALA	0	-0.041	0.002	31.239	-0.001	-0.001	0.000	0.000	0.000
168	A	169	VAL	0	0.002	0.016	25.964	0.005	0.005	0.000	0.000	0.000
169	A	170	SER	0	0.005	-0.029	24.866	-0.006	-0.006	0.000	0.000	0.000
170	A	171	VAL	0	-0.010	-0.014	24.495	0.005	0.005	0.000	0.000	0.000
171	A	172	VAL	0	0.047	0.011	22.440	-0.003	-0.003	0.000	0.000	0.000
172	A	173	ASP	-1	-0.714	-0.812	23.465	-0.013	-0.013	0.000	0.000	0.000
173	A	174	ASN	0	-0.002	-0.004	18.924	0.002	0.002	0.000	0.000	0.000
174	A	175	THR	0	-0.017	-0.027	22.353	-0.011	-0.011	0.000	0.000	0.000
175	A	176	PHE	0	0.030	-0.005	24.286	-0.009	-0.009	0.000	0.000	0.000
176	A	177	LEU	0	0.022	0.037	21.431	-0.005	-0.005	0.000	0.000	0.000
177	A	178	SER	0	0.019	0.019	19.296	-0.023	-0.023	0.000	0.000	0.000
178	A	179	PRO	0	0.009	-0.007	15.019	0.002	0.002	0.000	0.000	0.000
179	A	180	ALA	0	-0.039	-0.021	15.099	-0.008	-0.008	0.000	0.000	0.000
180	A	181	LEU	0	0.006	0.000	16.222	-0.009	-0.009	0.000	0.000	0.000
181	A	182	GLN	0	0.046	0.033	17.742	0.017	0.017	0.000	0.000	0.000
182	A	183	ASN	0	-0.025	-0.002	13.580	-0.013	-0.013	0.000	0.000	0.000
183	A	184	PRO	0	0.069	0.017	16.358	0.022	0.022	0.000	0.000	0.000
184	A	185	LEU	0	-0.011	0.024	14.914	0.008	0.008	0.000	0.000	0.000
185	A	186	ALA	0	-0.008	0.007	13.690	0.021	0.021	0.000	0.000	0.000
186	A	187	LEU	0	-0.042	-0.010	15.491	0.005	0.005	0.000	0.000	0.000
187	A	188	GLY	0	0.039	0.013	18.703	-0.007	-0.007	0.000	0.000	0.000
188	A	189	ALA	0	0.041	0.029	20.334	-0.002	-0.002	0.000	0.000	0.000
189	A	190	ASP	-1	-0.766	-0.849	19.907	0.102	0.102	0.000	0.000	0.000
190	A	191	LEU	0	-0.005	-0.012	20.559	0.006	0.006	0.000	0.000	0.000
191	A	192	VAL	0	0.021	0.027	17.683	-0.003	-0.003	0.000	0.000	0.000
192	A	193	LEU	0	-0.042	-0.010	20.919	-0.001	-0.001	0.000	0.000	0.000
193	A	194	HIS	0	0.005	-0.019	18.661	-0.009	-0.009	0.000	0.000	0.000
194	A	195	SER	0	0.052	0.030	23.630	0.000	0.000	0.000	0.000	0.000
195	A	196	CYS	0	-0.079	-0.080	22.698	-0.004	-0.004	0.000	0.000	0.000
196	A	197	THR	0	0.035	0.008	24.494	-0.009	-0.009	0.000	0.000	0.000
197	A	198	LLP	-1	-0.842	-0.865	26.152	-0.026	-0.026	0.000	0.000	0.000
198	A	199	TYR	0	0.057	0.016	22.549	-0.005	-0.005	0.000	0.000	0.000
199	A	200	LEU	0	-0.030	-0.017	18.516	-0.014	-0.014	0.000	0.000	0.000
200	A	201	ASN	0	-0.009	-0.024	21.328	-0.021	-0.021	0.000	0.000	0.000
201	A	202	GLY	0	0.000	0.001	23.932	-0.010	-0.010	0.000	0.000	0.000
202	A	203	HIS	0	-0.050	-0.026	23.981	-0.005	-0.005	0.000	0.000	0.000
203	A	204	SER	0	0.022	0.006	28.289	0.002	0.002	0.000	0.000	0.000
204	A	205	ASP	-1	-0.844	-0.908	29.188	-0.065	-0.065	0.000	0.000	0.000
205	A	206	VAL	0	-0.050	0.004	26.353	0.001	0.001	0.000	0.000	0.000
206	A	207	VAL	0	-0.001	0.012	29.418	0.000	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.005	-0.018	25.904	0.000	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.009	0.025	25.745	-0.002	-0.002	0.000	0.000	0.000
209	A	210	VAL	0	-0.042	-0.012	19.808	-0.002	-0.002	0.000	0.000	0.000
210	A	211	VAL	0	0.026	0.025	22.418	0.001	0.001	0.000	0.000	0.000
211	A	212	ILE	0	-0.034	-0.016	15.714	0.001	0.001	0.000	0.000	0.000
212	A	213	ALA	0	0.027	0.010	18.261	0.002	0.002	0.000	0.000	0.000
213	A	214	LYS	1	0.928	0.985	16.105	-0.119	-0.119	0.000	0.000	0.000
214	A	215	ASP	-1	-0.836	-0.881	16.658	0.145	0.145	0.000	0.000	0.000
215	A	216	PRO	0	0.052	0.013	17.199	-0.016	-0.016	0.000	0.000	0.000
216	A	217	ASP	-1	-0.776	-0.887	19.266	0.085	0.085	0.000	0.000	0.000
217	A	218	VAL	0	-0.008	0.015	22.103	-0.013	-0.013	0.000	0.000	0.000
218	A	219	VAL	0	-0.028	0.003	18.311	-0.011	-0.011	0.000	0.000	0.000
219	A	220	THR	0	-0.065	-0.042	21.742	-0.011	-0.011	0.000	0.000	0.000
220	A	221	GLU	-1	-0.787	-0.877	24.238	0.034	0.034	0.000	0.000	0.000
221	A	222	LEU	0	-0.026	-0.020	23.000	-0.008	-0.008	0.000	0.000	0.000
222	A	223	ALA	0	0.026	0.013	24.100	-0.007	-0.007	0.000	0.000	0.000
223	A	224	TRP	0	0.006	0.006	26.100	-0.007	-0.007	0.000	0.000	0.000
224	A	225	TRP	0	0.056	0.005	29.336	-0.008	-0.008	0.000	0.000	0.000
225	A	226	ALA	0	0.004	0.007	27.919	-0.003	-0.003	0.000	0.000	0.000
226	A	227	ASN	0	-0.020	-0.012	29.911	-0.007	-0.007	0.000	0.000	0.000
227	A	228	ASN	0	-0.100	-0.031	31.569	-0.004	-0.004	0.000	0.000	0.000
228	A	229	ILE	0	-0.029	-0.019	32.770	-0.001	-0.001	0.000	0.000	0.000
229	A	230	GLY	0	-0.048	-0.014	33.834	-0.002	-0.002	0.000	0.000	0.000
230	A	231	VAL	0	-0.003	0.005	29.911	-0.002	-0.002	0.000	0.000	0.000
231	A	232	THR	0	-0.040	-0.018	27.608	-0.003	-0.003	0.000	0.000	0.000
232	A	233	GLY	0	0.011	0.009	27.134	-0.002	-0.002	0.000	0.000	0.000
233	A	234	GLY	0	0.030	0.011	27.988	0.001	0.001	0.000	0.000	0.000
234	A	235	ALA	0	-0.002	-0.001	26.929	-0.004	-0.004	0.000	0.000	0.000
235	A	236	PHE	0	0.026	0.005	26.802	-0.007	-0.007	0.000	0.000	0.000
236	A	237	ASP	-1	-0.707	-0.842	27.652	-0.048	-0.048	0.000	0.000	0.000
237	A	238	SER	0	-0.019	-0.017	23.361	-0.006	-0.006	0.000	0.000	0.000
238	A	239	TYR	0	-0.052	-0.019	22.818	-0.012	-0.012	0.000	0.000	0.000
239	A	240	LEU	0	0.035	0.015	23.484	-0.014	-0.014	0.000	0.000	0.000
240	A	241	LEU	0	0.027	0.039	21.059	-0.008	-0.008	0.000	0.000	0.000
241	A	242	LEU	0	-0.039	-0.017	16.834	-0.013	-0.013	0.000	0.000	0.000
242	A	243	ARG	1	0.942	0.965	19.463	0.083	0.083	0.000	0.000	0.000
243	A	244	GLY	0	0.039	0.036	21.490	-0.014	-0.014	0.000	0.000	0.000
244	A	245	LEU	0	0.001	0.004	16.081	-0.012	-0.012	0.000	0.000	0.000
245	A	246	ARG	1	0.773	0.888	14.792	0.206	0.206	0.000	0.000	0.000
246	A	247	THR	0	-0.004	-0.010	17.349	-0.030	-0.030	0.000	0.000	0.000
247	A	248	LEU	0	0.030	0.011	15.801	0.007	0.007	0.000	0.000	0.000
248	A	249	VAL	0	-0.024	-0.020	13.721	0.006	0.006	0.000	0.000	0.000
249	A	250	PRO	0	0.002	0.003	17.145	0.017	0.017	0.000	0.000	0.000
250	A	251	ARG	1	0.817	0.911	19.878	0.142	0.142	0.000	0.000	0.000
251	A	252	MET	0	-0.009	0.000	19.557	0.014	0.014	0.000	0.000	0.000
252	A	253	GLU	-1	-0.891	-0.934	17.393	-0.190	-0.190	0.000	0.000	0.000
253	A	254	LEU	0	-0.026	0.004	21.339	0.010	0.010	0.000	0.000	0.000
254	A	255	ALA	0	0.071	0.048	24.648	0.010	0.010	0.000	0.000	0.000
255	A	256	GLN	0	0.007	-0.009	21.089	0.017	0.017	0.000	0.000	0.000
256	A	257	ARG	1	0.874	0.936	24.405	0.110	0.110	0.000	0.000	0.000
257	A	258	ASN	0	0.059	0.051	26.570	0.006	0.006	0.000	0.000	0.000
258	A	259	ALA	0	0.013	0.024	28.511	0.006	0.006	0.000	0.000	0.000
259	A	260	GLN	0	0.018	0.004	27.018	0.005	0.005	0.000	0.000	0.000
260	A	261	ALA	0	0.033	0.029	30.155	0.005	0.005	0.000	0.000	0.000
261	A	262	ILE	0	0.046	0.016	32.655	0.004	0.004	0.000	0.000	0.000
262	A	263	VAL	0	-0.017	-0.002	31.892	0.004	0.004	0.000	0.000	0.000
263	A	264	LYS	1	0.962	0.979	33.677	0.042	0.042	0.000	0.000	0.000
264	A	265	TYR	0	-0.010	-0.030	35.795	0.002	0.002	0.000	0.000	0.000
265	A	266	LEU	0	0.027	0.009	37.153	0.002	0.002	0.000	0.000	0.000
266	A	267	GLN	0	0.002	0.025	36.231	-0.001	-0.001	0.000	0.000	0.000
267	A	268	THR	0	-0.094	-0.030	40.047	0.002	0.002	0.000	0.000	0.000
268	A	269	GLN	0	0.006	0.055	42.795	0.001	0.001	0.000	0.000	0.000
269	A	270	PRO	0	0.004	0.000	44.724	0.001	0.001	0.000	0.000	0.000
270	A	271	LEU	0	-0.017	-0.006	47.637	0.001	0.001	0.000	0.000	0.000
271	A	272	VAL	0	-0.047	0.005	41.286	0.000	0.000	0.000	0.000	0.000
272	A	273	LYS	1	0.872	0.944	44.676	0.013	0.013	0.000	0.000	0.000
273	A	274	LYS	1	0.836	0.913	41.022	0.012	0.012	0.000	0.000	0.000
274	A	275	LEU	0	0.023	0.027	36.576	-0.001	-0.001	0.000	0.000	0.000
275	A	276	TYR	0	-0.041	-0.030	35.498	0.003	0.003	0.000	0.000	0.000
276	A	277	HIS	0	0.034	-0.002	28.048	0.001	0.001	0.000	0.000	0.000
277	A	278	PRO	0	0.008	0.020	27.531	0.002	0.002	0.000	0.000	0.000
278	A	279	SER	0	-0.019	0.005	28.357	0.004	0.004	0.000	0.000	0.000
279	A	280	LEU	0	-0.002	0.020	29.396	0.001	0.001	0.000	0.000	0.000
280	A	281	PRO	0	0.019	0.001	32.788	0.003	0.003	0.000	0.000	0.000
281	A	282	GLU	-1	-0.812	-0.911	33.727	-0.012	-0.012	0.000	0.000	0.000
282	A	283	ASN	0	-0.022	-0.008	32.373	0.000	0.000	0.000	0.000	0.000
283	A	284	GLN	0	0.041	0.011	33.677	0.005	0.005	0.000	0.000	0.000
284	A	285	GLY	0	0.071	0.021	31.214	-0.001	-0.001	0.000	0.000	0.000
285	A	286	HIS	0	-0.022	0.005	29.043	0.003	0.003	0.000	0.000	0.000
286	A	287	GLU	-1	-0.805	-0.890	28.116	0.020	0.020	0.000	0.000	0.000
287	A	288	ILE	0	0.019	0.034	26.188	0.002	0.002	0.000	0.000	0.000
288	A	289	ALA	0	-0.020	0.001	24.914	0.002	0.002	0.000	0.000	0.000
289	A	290	ALA	0	-0.016	-0.012	23.537	-0.003	-0.003	0.000	0.000	0.000
290	A	291	ARG	1	0.783	0.891	22.546	-0.034	-0.034	0.000	0.000	0.000
291	A	292	GLN	0	0.025	0.029	20.479	0.015	0.015	0.000	0.000	0.000
292	A	293	GLN	0	-0.019	-0.004	19.684	0.007	0.007	0.000	0.000	0.000
293	A	294	LYS	1	0.797	0.913	12.936	0.098	0.098	0.000	0.000	0.000
294	A	295	GLY	0	0.047	0.022	18.116	-0.018	-0.018	0.000	0.000	0.000
295	A	296	PHE	0	-0.014	0.008	21.206	0.009	0.009	0.000	0.000	0.000
296	A	297	GLY	0	0.043	0.018	23.899	0.006	0.006	0.000	0.000	0.000
297	A	298	ALA	0	0.003	-0.011	25.183	0.000	0.000	0.000	0.000	0.000
298	A	299	MET	0	-0.045	0.029	27.437	0.000	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.038	0.019	30.132	0.002	0.002	0.000	0.000	0.000
300	A	301	SER	0	-0.007	-0.030	33.205	0.000	0.000	0.000	0.000	0.000
301	A	302	PHE	0	0.010	0.011	36.867	0.001	0.001	0.000	0.000	0.000
302	A	303	GLU	-1	-0.763	-0.867	40.103	-0.011	-0.011	0.000	0.000	0.000
303	A	304	LEU	0	0.015	0.018	43.747	0.000	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.888	-0.940	46.336	-0.012	-0.012	0.000	0.000	0.000
305	A	306	GLY	0	0.062	0.036	49.521	-0.001	-0.001	0.000	0.000	0.000
306	A	307	ASP	-1	-0.865	-0.919	52.228	-0.012	-0.012	0.000	0.000	0.000
307	A	308	GLU	-1	-0.818	-0.913	51.798	-0.014	-0.014	0.000	0.000	0.000
308	A	309	GLN	0	-0.006	-0.012	52.392	-0.001	-0.001	0.000	0.000	0.000
309	A	310	THR	0	-0.013	-0.006	50.709	-0.001	-0.001	0.000	0.000	0.000
310	A	311	LEU	0	0.032	0.017	46.192	-0.001	-0.001	0.000	0.000	0.000
311	A	312	ARG	1	0.842	0.915	48.674	0.015	0.015	0.000	0.000	0.000
312	A	313	ARG	1	0.847	0.947	50.649	0.015	0.015	0.000	0.000	0.000
313	A	314	PHE	0	0.028	0.028	42.581	-0.001	-0.001	0.000	0.000	0.000
314	A	315	LEU	0	0.011	0.001	43.933	-0.001	-0.001	0.000	0.000	0.000
315	A	316	GLY	0	-0.030	-0.006	46.707	-0.001	-0.001	0.000	0.000	0.000
316	A	317	GLY	0	-0.058	-0.026	48.341	0.000	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.050	-0.019	41.804	-0.001	-0.001	0.000	0.000	0.000
318	A	319	SER	0	-0.087	-0.052	43.244	0.000	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.058	-0.017	38.318	-0.001	-0.001	0.000	0.000	0.000
320	A	321	PHE	0	-0.014	0.007	35.921	-0.003	-0.003	0.000	0.000	0.000
321	A	322	THR	0	-0.032	-0.012	38.101	0.002	0.002	0.000	0.000	0.000
322	A	323	LEU	0	-0.018	-0.016	38.992	0.000	0.000	0.000	0.000	0.000
323	A	324	ALA	0	-0.009	-0.015	38.208	0.001	0.001	0.000	0.000	0.000
324	A	325	GLU	-1	-0.846	-0.924	37.519	-0.022	-0.022	0.000	0.000	0.000
325	A	326	SER	0	-0.037	-0.029	32.187	-0.002	-0.002	0.000	0.000	0.000
326	A	327	LEU	0	0.000	0.004	28.254	0.001	0.001	0.000	0.000	0.000
327	A	328	GLY	0	0.022	-0.006	27.132	0.000	0.000	0.000	0.000	0.000
328	A	329	GLY	0	0.036	0.046	26.541	-0.009	-0.009	0.000	0.000	0.000
329	A	330	VAL	0	-0.005	0.006	26.559	-0.001	-0.001	0.000	0.000	0.000
330	A	331	GLU	-1	-0.766	-0.852	28.792	-0.060	-0.060	0.000	0.000	0.000
331	A	332	SER	0	0.011	0.003	32.412	0.001	0.001	0.000	0.000	0.000
332	A	333	LEU	0	-0.052	-0.007	33.721	0.002	0.002	0.000	0.000	0.000
333	A	334	ILE	0	-0.008	-0.012	35.903	0.000	0.000	0.000	0.000	0.000
334	A	335	SER	0	-0.007	-0.011	37.666	0.002	0.002	0.000	0.000	0.000
335	A	336	HIS	0	0.026	0.005	40.004	0.000	0.000	0.000	0.000	0.000
336	A	337	ALA	0	0.057	0.015	40.417	0.001	0.001	0.000	0.000	0.000
337	A	338	ALA	0	-0.036	-0.014	41.949	0.001	0.001	0.000	0.000	0.000
338	A	339	THR	0	-0.020	-0.038	45.081	0.001	0.001	0.000	0.000	0.000
339	A	340	MET	0	-0.075	0.016	40.456	0.000	0.000	0.000	0.000	0.000
340	A	341	THR	0	0.022	-0.001	37.207	0.000	0.000	0.000	0.000	0.000
341	A	342	HIS	0	-0.006	0.011	37.595	0.000	0.000	0.000	0.000	0.000
342	A	343	ALA	0	0.078	0.057	42.323	0.001	0.001	0.000	0.000	0.000
343	A	344	GLY	0	-0.048	-0.015	44.068	0.001	0.001	0.000	0.000	0.000
344	A	345	MET	0	-0.042	-0.002	43.100	0.001	0.001	0.000	0.000	0.000
345	A	346	ALA	0	0.054	0.024	45.664	-0.001	-0.001	0.000	0.000	0.000
346	A	347	PRO	0	0.039	0.035	48.280	0.000	0.000	0.000	0.000	0.000
347	A	348	GLU	-1	-0.820	-0.921	49.521	-0.003	-0.003	0.000	0.000	0.000
348	A	349	ALA	0	0.081	0.043	46.570	0.000	0.000	0.000	0.000	0.000
349	A	350	ARG	1	0.866	0.928	44.762	0.009	0.009	0.000	0.000	0.000
350	A	351	ALA	0	0.019	0.020	45.178	0.000	0.000	0.000	0.000	0.000
351	A	352	ALA	0	-0.059	-0.025	46.915	0.000	0.000	0.000	0.000	0.000
352	A	353	ALA	0	-0.092	-0.031	41.704	0.001	0.001	0.000	0.000	0.000
353	A	354	GLY	0	0.014	0.017	41.653	0.000	0.000	0.000	0.000	0.000
354	A	355	ILE	0	-0.012	0.003	40.323	-0.002	-0.002	0.000	0.000	0.000
355	A	356	SER	0	0.019	0.025	43.300	0.000	0.000	0.000	0.000	0.000
356	A	357	GLU	-1	-0.745	-0.873	45.439	-0.011	-0.011	0.000	0.000	0.000
357	A	358	THR	0	-0.073	-0.008	46.925	0.000	0.000	0.000	0.000	0.000
358	A	359	LEU	0	-0.054	-0.006	39.414	-0.001	-0.001	0.000	0.000	0.000
359	A	360	LEU	0	0.025	0.009	41.130	0.000	0.000	0.000	0.000	0.000
360	A	361	ARG	1	0.815	0.885	33.908	0.028	0.028	0.000	0.000	0.000
361	A	362	ILE	0	0.008	-0.005	33.771	0.000	0.000	0.000	0.000	0.000
362	A	363	SER	0	-0.004	-0.006	30.894	-0.001	-0.001	0.000	0.000	0.000
363	A	364	THR	0	-0.018	-0.030	29.669	0.001	0.001	0.000	0.000	0.000
364	A	365	GLY	0	0.066	0.047	29.270	-0.004	-0.004	0.000	0.000	0.000
365	A	366	ILE	0	-0.043	-0.041	25.770	-0.003	-0.003	0.000	0.000	0.000
366	A	367	GLU	-1	-0.695	-0.837	29.138	-0.067	-0.067	0.000	0.000	0.000
367	A	368	ASP	-1	-0.783	-0.873	31.719	-0.069	-0.069	0.000	0.000	0.000
368	A	369	GLY	0	0.025	-0.005	32.437	0.004	0.004	0.000	0.000	0.000
369	A	370	GLU	-1	-0.870	-0.901	33.569	-0.049	-0.049	0.000	0.000	0.000
370	A	371	ASP	-1	-0.816	-0.896	36.886	-0.050	-0.050	0.000	0.000	0.000
371	A	372	LEU	0	-0.017	-0.004	33.273	0.004	0.004	0.000	0.000	0.000
372	A	373	ILE	0	-0.004	-0.010	35.389	0.003	0.003	0.000	0.000	0.000
373	A	374	ALA	0	0.001	0.011	38.850	0.003	0.003	0.000	0.000	0.000
374	A	375	ASP	-1	-0.654	-0.808	40.644	-0.034	-0.034	0.000	0.000	0.000
375	A	376	LEU	0	0.009	0.001	38.001	0.003	0.003	0.000	0.000	0.000
376	A	377	GLU	-1	-0.881	-0.904	42.288	-0.025	-0.025	0.000	0.000	0.000
377	A	378	ASN	0	-0.003	0.004	44.849	0.003	0.003	0.000	0.000	0.000
378	A	379	GLY	0	0.082	0.063	45.524	0.002	0.002	0.000	0.000	0.000
379	A	380	PHE	0	0.006	-0.017	42.296	0.002	0.002	0.000	0.000	0.000
380	A	381	ARG	1	0.874	0.942	47.515	0.029	0.029	0.000	0.000	0.000
381	A	382	ALA	0	-0.041	-0.010	50.062	0.001	0.001	0.000	0.000	0.000
382	A	383	ALA	0	0.042	0.012	49.626	0.001	0.001	0.000	0.000	0.000
383	A	384	ASN	0	-0.020	-0.007	51.621	0.002	0.002	0.000	0.000	0.000
384	A	385	LYS	1	0.904	0.962	53.861	0.021	0.021	0.000	0.000	0.000
385	A	386	GLY	-1	-0.863	-0.902	56.673	-0.014	-0.014	0.000	0.000	0.000
386	A	387	HOH	0	-0.007	0.017	28.623	0.000	0.000	0.000	0.000	0.000
387	A	388	HOH	0	-0.029	-0.024	26.697	-0.002	-0.002	0.000	0.000	0.000
388	A	389	HOH	0	-0.013	-0.014	23.029	-0.003	-0.003	0.000	0.000	0.000
389	A	390	HOH	0	-0.014	-0.013	27.441	-0.002	-0.002	0.000	0.000	0.000
390	A	391	HOH	0	-0.018	-0.012	21.744	-0.005	-0.005	0.000	0.000	0.000
391	A	392	HOH	0	-0.010	-0.016	29.961	0.002	0.002	0.000	0.000	0.000
392	A	393	HOH	0	-0.014	-0.040	35.236	0.000	0.000	0.000	0.000	0.000
393	A	394	HOH	0	-0.016	-0.011	22.225	0.005	0.005	0.000	0.000	0.000
394	A	395	HOH	0	-0.011	-0.011	23.008	-0.004	-0.004	0.000	0.000	0.000
395	A	396	HOH	0	-0.017	-0.003	28.734	-0.002	-0.002	0.000	0.000	0.000
396	A	397	HOH	0	-0.034	-0.013	25.562	0.000	0.000	0.000	0.000	0.000
397	A	398	HOH	0	-0.017	-0.009	29.277	-0.002	-0.002	0.000	0.000	0.000
398	A	399	HOH	0	-0.026	-0.022	25.503	-0.004	-0.004	0.000	0.000	0.000
399	A	401	HOH	0	-0.051	-0.072	30.081	0.002	0.002	0.000	0.000	0.000
400	A	402	HOH	0	-0.005	0.000	30.427	0.001	0.001	0.000	0.000	0.000
401	A	403	HOH	0	-0.009	-0.009	30.761	0.000	0.000	0.000	0.000	0.000
402	A	404	HOH	0	-0.034	-0.043	14.678	0.004	0.004	0.000	0.000	0.000
403	A	405	HOH	0	-0.002	-0.008	25.347	-0.001	-0.001	0.000	0.000	0.000
404	A	406	HOH	0	-0.017	-0.003	29.818	0.001	0.001	0.000	0.000	0.000
405	A	407	HOH	0	-0.042	-0.035	27.328	-0.004	-0.004	0.000	0.000	0.000
406	A	408	HOH	0	-0.012	-0.027	23.999	0.002	0.002	0.000	0.000	0.000
407	A	409	HOH	0	0.017	0.013	30.193	-0.002	-0.002	0.000	0.000	0.000
408	A	410	HOH	0	0.013	0.007	30.399	-0.001	-0.001	0.000	0.000	0.000
409	A	411	HOH	0	0.011	0.017	13.768	0.005	0.005	0.000	0.000	0.000
410	A	412	HOH	0	-0.042	-0.044	32.100	0.001	0.001	0.000	0.000	0.000
411	A	413	HOH	0	-0.019	-0.029	35.239	0.000	0.000	0.000	0.000	0.000
412	A	414	HOH	0	0.009	0.004	16.761	-0.006	-0.006	0.000	0.000	0.000
413	A	415	HOH	0	0.001	0.004	30.436	0.001	0.001	0.000	0.000	0.000
414	A	416	HOH	0	-0.018	-0.013	38.505	0.000	0.000	0.000	0.000	0.000
415	A	417	HOH	0	0.009	0.013	44.042	0.001	0.001	0.000	0.000	0.000
416	A	418	HOH	0	-0.030	-0.024	32.547	-0.001	-0.001	0.000	0.000	0.000
417	A	419	HOH	0	-0.050	-0.043	31.848	-0.001	-0.001	0.000	0.000	0.000
418	A	422	HOH	0	-0.021	-0.032	23.622	0.003	0.003	0.000	0.000	0.000
419	A	423	HOH	0	-0.028	-0.019	39.774	0.001	0.001	0.000	0.000	0.000
420	A	424	HOH	0	-0.037	-0.027	27.687	-0.001	-0.001	0.000	0.000	0.000
421	A	425	HOH	0	-0.017	-0.008	31.410	0.000	0.000	0.000	0.000	0.000
422	A	426	HOH	0	-0.023	-0.009	32.236	-0.001	-0.001	0.000	0.000	0.000
423	A	427	HOH	0	-0.042	-0.028	26.736	-0.002	-0.002	0.000	0.000	0.000
424	A	428	HOH	0	0.018	0.040	30.627	0.000	0.000	0.000	0.000	0.000
425	A	429	HOH	0	-0.035	-0.020	35.524	0.000	0.000	0.000	0.000	0.000
426	A	430	HOH	0	0.016	0.027	31.783	0.002	0.002	0.000	0.000	0.000
427	A	431	HOH	0	-0.003	-0.005	20.426	0.004	0.004	0.000	0.000	0.000
428	A	433	HOH	0	-0.042	-0.039	29.101	0.000	0.000	0.000	0.000	0.000
429	A	434	HOH	0	0.000	0.007	30.857	-0.001	-0.001	0.000	0.000	0.000
430	A	436	HOH	0	0.001	-0.016	23.313	-0.002	-0.002	0.000	0.000	0.000
431	A	437	HOH	0	-0.007	-0.006	18.759	0.003	0.003	0.000	0.000	0.000
432	A	438	HOH	0	-0.007	-0.015	36.724	-0.001	-0.001	0.000	0.000	0.000
433	A	440	HOH	0	-0.028	-0.037	25.226	0.001	0.001	0.000	0.000	0.000
434	A	441	HOH	0	0.022	0.015	39.847	0.000	0.000	0.000	0.000	0.000
435	A	442	HOH	0	-0.034	-0.040	26.004	0.002	0.002	0.000	0.000	0.000
436	A	443	HOH	0	-0.024	-0.039	30.909	0.000	0.000	0.000	0.000	0.000
437	A	444	HOH	0	-0.015	-0.009	24.247	0.000	0.000	0.000	0.000	0.000
438	A	446	HOH	0	0.002	-0.005	41.273	0.000	0.000	0.000	0.000	0.000
439	A	447	HOH	0	-0.032	-0.034	30.305	0.001	0.001	0.000	0.000	0.000
440	A	448	HOH	0	-0.054	-0.044	60.463	0.000	0.000	0.000	0.000	0.000
441	A	449	HOH	0	-0.018	-0.031	31.637	-0.001	-0.001	0.000	0.000	0.000
442	A	450	HOH	0	-0.008	-0.011	25.226	0.002	0.002	0.000	0.000	0.000
443	A	452	HOH	0	0.040	0.029	43.296	0.000	0.000	0.000	0.000	0.000
444	A	454	HOH	0	-0.039	-0.030	28.949	-0.001	-0.001	0.000	0.000	0.000
445	A	457	HOH	0	-0.051	-0.033	33.292	-0.001	-0.001	0.000	0.000	0.000
446	A	458	HOH	0	0.034	0.019	28.312	0.000	0.000	0.000	0.000	0.000
447	A	459	HOH	0	0.066	0.046	11.205	-0.020	-0.020	0.000	0.000	0.000
448	A	460	HOH	0	0.042	0.027	16.357	-0.004	-0.004	0.000	0.000	0.000
449	A	462	HOH	0	-0.005	0.000	35.770	0.001	0.001	0.000	0.000	0.000
450	A	463	HOH	0	-0.058	-0.046	40.964	0.000	0.000	0.000	0.000	0.000
451	A	464	HOH	0	-0.020	-0.031	21.149	0.001	0.001	0.000	0.000	0.000
452	A	468	HOH	0	-0.007	-0.004	15.211	0.012	0.012	0.000	0.000	0.000
453	A	469	HOH	0	-0.040	-0.030	31.598	-0.001	-0.001	0.000	0.000	0.000
454	A	470	HOH	0	-0.037	-0.037	11.953	0.004	0.004	0.000	0.000	0.000
455	A	473	HOH	0	-0.021	-0.023	15.628	0.000	0.000	0.000	0.000	0.000
456	A	475	HOH	0	-0.045	-0.042	37.967	0.001	0.001	0.000	0.000	0.000
457	A	476	HOH	0	0.016	0.005	33.629	0.000	0.000	0.000	0.000	0.000
458	A	477	HOH	0	-0.055	-0.058	14.698	0.013	0.013	0.000	0.000	0.000
459	A	478	HOH	0	-0.037	-0.021	22.112	-0.006	-0.006	0.000	0.000	0.000
460	A	479	HOH	0	-0.030	-0.017	21.055	0.004	0.004	0.000	0.000	0.000
461	A	480	HOH	0	-0.042	-0.030	34.226	0.000	0.000	0.000	0.000	0.000
462	A	481	HOH	0	0.004	0.011	10.894	-0.044	-0.044	0.000	0.000	0.000
463	A	483	HOH	0	0.011	-0.010	38.583	0.000	0.000	0.000	0.000	0.000
464	A	484	HOH	0	-0.027	-0.018	36.891	-0.001	-0.001	0.000	0.000	0.000
465	A	486	HOH	0	-0.043	-0.033	46.174	0.000	0.000	0.000	0.000	0.000
466	A	487	HOH	0	-0.030	-0.017	27.503	-0.002	-0.002	0.000	0.000	0.000
467	A	491	HOH	0	-0.048	-0.041	17.715	0.005	0.005	0.000	0.000	0.000
468	A	493	HOH	0	0.022	0.018	31.617	0.000	0.000	0.000	0.000	0.000
469	A	496	HOH	0	0.004	-0.008	31.587	0.002	0.002	0.000	0.000	0.000
470	A	497	HOH	0	-0.028	-0.018	41.113	0.000	0.000	0.000	0.000	0.000
471	A	498	HOH	0	-0.051	-0.048	34.630	-0.001	-0.001	0.000	0.000	0.000
472	A	500	HOH	0	-0.042	-0.041	32.783	0.000	0.000	0.000	0.000	0.000
473	A	503	HOH	0	-0.001	0.008	32.128	0.001	0.001	0.000	0.000	0.000
474	A	505	HOH	0	0.022	0.021	20.199	-0.009	-0.009	0.000	0.000	0.000
475	A	506	HOH	0	0.011	-0.008	12.005	-0.018	-0.018	0.000	0.000	0.000
476	A	507	HOH	0	-0.050	-0.036	32.476	0.002	0.002	0.000	0.000	0.000
477	A	508	HOH	0	0.002	-0.011	14.949	0.001	0.001	0.000	0.000	0.000
478	A	509	HOH	0	-0.021	-0.019	29.516	0.000	0.000	0.000	0.000	0.000
479	A	511	HOH	0	0.009	-0.001	22.491	0.000	0.000	0.000	0.000	0.000
480	A	513	HOH	0	-0.031	-0.026	36.098	0.001	0.001	0.000	0.000	0.000
481	A	514	HOH	0	-0.032	-0.020	22.626	0.003	0.003	0.000	0.000	0.000
482	A	515	HOH	0	0.008	0.007	22.418	0.004	0.004	0.000	0.000	0.000
483	A	517	HOH	0	-0.032	-0.013	41.875	0.000	0.000	0.000	0.000	0.000
484	A	519	HOH	0	-0.007	-0.016	42.340	0.000	0.000	0.000	0.000	0.000
485	A	523	HOH	0	-0.122	-0.115	20.582	0.000	0.000	0.000	0.000	0.000
486	A	525	HOH	0	-0.046	-0.033	50.140	0.000	0.000	0.000	0.000	0.000
487	A	526	HOH	0	-0.050	-0.043	30.605	0.000	0.000	0.000	0.000	0.000
488	A	529	HOH	0	-0.029	-0.034	30.552	0.001	0.001	0.000	0.000	0.000
489	A	531	HOH	0	-0.051	-0.046	31.477	-0.002	-0.002	0.000	0.000	0.000
490	A	532	HOH	0	0.005	-0.008	51.362	0.000	0.000	0.000	0.000	0.000
491	A	533	HOH	0	0.028	0.041	31.666	0.000	0.000	0.000	0.000	0.000
492	A	534	HOH	0	-0.019	-0.017	48.019	0.000	0.000	0.000	0.000	0.000
493	A	535	HOH	0	-0.058	-0.045	29.916	0.002	0.002	0.000	0.000	0.000
494	A	538	HOH	0	-0.025	-0.034	21.927	0.000	0.000	0.000	0.000	0.000
495	A	540	HOH	0	-0.049	-0.044	41.522	0.001	0.001	0.000	0.000	0.000
496	A	542	HOH	0	-0.052	-0.026	42.969	0.000	0.000	0.000	0.000	0.000
497	A	543	HOH	0	0.050	0.033	48.732	0.000	0.000	0.000	0.000	0.000
498	A	544	HOH	0	0.011	-0.033	46.870	0.000	0.000	0.000	0.000	0.000
499	A	547	HOH	0	-0.024	-0.033	30.832	-0.001	-0.001	0.000	0.000	0.000
500	A	550	HOH	0	-0.048	-0.032	33.716	-0.001	-0.001	0.000	0.000	0.000
501	A	552	HOH	0	0.019	0.017	30.852	0.001	0.001	0.000	0.000	0.000
502	A	553	HOH	0	-0.024	-0.028	49.605	0.000	0.000	0.000	0.000	0.000
503	A	555	HOH	0	-0.041	-0.043	33.249	-0.002	-0.002	0.000	0.000	0.000
504	A	556	HOH	0	0.012	0.012	26.227	-0.001	-0.001	0.000	0.000	0.000
505	A	557	HOH	0	-0.033	-0.015	34.526	-0.002	-0.002	0.000	0.000	0.000
506	A	560	HOH	0	-0.064	-0.046	41.500	0.000	0.000	0.000	0.000	0.000
507	A	562	HOH	0	-0.029	-0.037	24.865	0.003	0.003	0.000	0.000	0.000
508	A	568	HOH	0	-0.065	-0.050	46.164	0.000	0.000	0.000	0.000	0.000
509	A	569	HOH	0	-0.033	-0.021	20.012	0.000	0.000	0.000	0.000	0.000
510	A	573	HOH	0	-0.005	-0.005	49.758	0.000	0.000	0.000	0.000	0.000
511	A	574	HOH	0	-0.008	-0.019	12.571	-0.005	-0.005	0.000	0.000	0.000
512	A	575	HOH	0	-0.046	-0.039	32.025	-0.002	-0.002	0.000	0.000	0.000
513	A	576	HOH	0	-0.033	-0.022	48.228	0.000	0.000	0.000	0.000	0.000
514	A	578	HOH	0	-0.025	-0.023	43.442	0.000	0.000	0.000	0.000	0.000
515	A	580	HOH	0	-0.044	-0.033	29.648	-0.002	-0.002	0.000	0.000	0.000
516	A	581	HOH	0	-0.005	-0.020	13.521	-0.016	-0.016	0.000	0.000	0.000
517	A	582	HOH	0	-0.022	-0.023	35.353	0.001	0.001	0.000	0.000	0.000
518	A	583	HOH	0	-0.056	-0.045	44.345	0.000	0.000	0.000	0.000	0.000
519	A	584	HOH	0	-0.045	-0.031	19.587	0.005	0.005	0.000	0.000	0.000
520	A	585	HOH	0	-0.035	-0.024	12.448	-0.006	-0.006	0.000	0.000	0.000
521	A	587	HOH	0	0.032	0.072	19.439	-0.003	-0.003	0.000	0.000	0.000
522	A	588	HOH	0	-0.033	-0.024	23.332	-0.001	-0.001	0.000	0.000	0.000
523	A	590	HOH	0	-0.040	-0.023	41.026	0.001	0.001	0.000	0.000	0.000
524	A	591	HOH	0	-0.023	-0.015	45.075	0.000	0.000	0.000	0.000	0.000
525	A	593	HOH	0	0.005	-0.005	9.473	0.004	0.004	0.000	0.000	0.000
526	A	594	HOH	0	0.013	-0.002	47.372	0.000	0.000	0.000	0.000	0.000
527	A	597	HOH	0	-0.046	-0.039	51.174	0.000	0.000	0.000	0.000	0.000
528	A	600	HOH	0	-0.060	-0.045	17.577	-0.007	-0.007	0.000	0.000	0.000
529	A	603	HOH	0	-0.026	-0.021	51.718	0.000	0.000	0.000	0.000	0.000
530	A	606	HOH	0	-0.031	-0.017	42.057	0.001	0.001	0.000	0.000	0.000
531	A	607	HOH	0	-0.023	-0.019	10.466	0.008	0.008	0.000	0.000	0.000
532	A	608	HOH	0	-0.024	-0.017	42.124	0.000	0.000	0.000	0.000	0.000
533	A	610	HOH	0	-0.038	-0.031	52.519	0.000	0.000	0.000	0.000	0.000
534	A	611	HOH	0	-0.035	-0.031	27.535	0.002	0.002	0.000	0.000	0.000
535	A	613	HOH	0	-0.076	-0.052	18.406	-0.004	-0.004	0.000	0.000	0.000
536	A	614	HOH	0	-0.042	-0.037	50.417	0.000	0.000	0.000	0.000	0.000
537	A	617	HOH	0	0.003	-0.029	25.461	-0.001	-0.001	0.000	0.000	0.000
538	A	620	HOH	0	-0.022	-0.019	39.404	0.000	0.000	0.000	0.000	0.000
539	A	622	HOH	0	-0.042	-0.046	26.919	-0.001	-0.001	0.000	0.000	0.000
540	A	623	HOH	0	-0.047	-0.028	16.755	-0.004	-0.004	0.000	0.000	0.000
541	A	626	HOH	0	-0.061	-0.039	37.676	0.001	0.001	0.000	0.000	0.000
542	A	628	HOH	0	-0.036	-0.027	36.763	0.000	0.000	0.000	0.000	0.000
543	A	629	HOH	0	-0.027	-0.041	40.461	0.000	0.000	0.000	0.000	0.000
544	A	632	HOH	0	-0.026	-0.019	23.375	-0.001	-0.001	0.000	0.000	0.000
545	A	638	HOH	0	-0.035	-0.018	26.286	0.000	0.000	0.000	0.000	0.000
546	A	639	HOH	0	-0.050	-0.043	45.117	0.000	0.000	0.000	0.000	0.000
547	A	643	HOH	0	-0.058	-0.082	6.515	-0.054	-0.054	0.000	0.000	0.000
548	A	646	HOH	0	-0.020	-0.017	38.145	-0.001	-0.001	0.000	0.000	0.000
549	A	650	HOH	0	-0.009	-0.023	43.352	0.000	0.000	0.000	0.000	0.000
550	A	656	HOH	0	-0.003	-0.011	29.574	-0.002	-0.002	0.000	0.000	0.000
551	A	661	HOH	0	-0.026	-0.035	43.979	0.000	0.000	0.000	0.000	0.000
552	A	664	HOH	0	-0.028	-0.018	15.881	-0.010	-0.010	0.000	0.000	0.000
553	A	665	HOH	0	-0.040	-0.023	44.158	0.000	0.000	0.000	0.000	0.000
554	A	670	HOH	0	-0.002	-0.007	8.523	-0.064	-0.064	0.000	0.000	0.000
555	A	671	HOH	0	0.037	0.023	11.327	-0.045	-0.045	0.000	0.000	0.000
556	A	672	HOH	0	0.037	0.020	11.519	-0.028	-0.028	0.000	0.000	0.000
557	A	673	HOH	0	-0.101	-0.105	20.677	-0.004	-0.004	0.000	0.000	0.000
558	A	674	HOH	0	-0.033	-0.033	21.270	-0.002	-0.002	0.000	0.000	0.000
559	A	675	HOH	0	0.031	0.026	40.457	0.000	0.000	0.000	0.000	0.000
560	A	676	HOH	0	-0.023	-0.037	26.677	0.001	0.001	0.000	0.000	0.000
561	A	678	HOH	0	-0.029	-0.024	13.842	0.006	0.006	0.000	0.000	0.000
562	A	679	HOH	0	0.013	0.011	33.984	0.001	0.001	0.000	0.000	0.000
563	A	681	HOH	0	0.034	0.021	43.940	0.000	0.000	0.000	0.000	0.000
564	A	682	HOH	0	-0.026	-0.036	39.410	0.000	0.000	0.000	0.000	0.000
565	A	683	HOH	0	0.023	0.015	43.977	0.000	0.000	0.000	0.000	0.000
566	A	686	HOH	0	-0.006	-0.012	35.188	0.000	0.000	0.000	0.000	0.000
567	A	688	HOH	0	0.029	0.021	31.080	0.000	0.000	0.000	0.000	0.000
568	A	692	HOH	0	-0.016	-0.012	46.216	0.000	0.000	0.000	0.000	0.000
569	A	693	HOH	0	0.023	0.016	37.307	0.000	0.000	0.000	0.000	0.000
570	A	695	HOH	0	-0.046	-0.044	44.694	0.000	0.000	0.000	0.000	0.000
571	A	696	HOH	0	-0.002	0.001	31.767	0.000	0.000	0.000	0.000	0.000
572	A	697	HOH	0	-0.016	-0.003	43.940	0.000	0.000	0.000	0.000	0.000
573	A	698	HOH	0	-0.031	-0.023	25.786	0.002	0.002	0.000	0.000	0.000
574	A	700	HOH	0	-0.045	-0.024	31.608	0.000	0.000	0.000	0.000	0.000
575	A	705	HOH	0	0.064	0.080	20.797	-0.005	-0.005	0.000	0.000	0.000
576	A	707	HOH	0	0.007	0.006	34.877	0.000	0.000	0.000	0.000	0.000
577	A	708	HOH	0	-0.060	-0.049	28.129	-0.001	-0.001	0.000	0.000	0.000
578	A	709	HOH	0	-0.036	-0.019	57.492	0.000	0.000	0.000	0.000	0.000
579	A	710	HOH	0	-0.046	-0.050	35.712	0.000	0.000	0.000	0.000	0.000
580	A	711	HOH	0	-0.009	-0.010	37.562	0.001	0.001	0.000	0.000	0.000
581	A	712	HOH	0	-0.055	-0.058	7.863	0.032	0.032	0.000	0.000	0.000
582	A	713	HOH	0	-0.040	-0.023	38.625	0.001	0.001	0.000	0.000	0.000
583	A	714	HOH	0	0.023	0.017	49.259	0.000	0.000	0.000	0.000	0.000
584	A	720	HOH	0	-0.022	-0.017	32.334	0.001	0.001	0.000	0.000	0.000
585	A	723	HOH	0	0.008	-0.010	39.442	0.001	0.001	0.000	0.000	0.000
586	A	725	HOH	0	-0.014	-0.013	19.052	0.001	0.001	0.000	0.000	0.000
587	A	729	HOH	0	-0.048	-0.041	48.991	0.000	0.000	0.000	0.000	0.000
588	A	733	HOH	0	-0.027	-0.030	28.292	0.002	0.002	0.000	0.000	0.000
589	A	734	HOH	0	-0.013	-0.019	46.647	0.000	0.000	0.000	0.000	0.000
590	A	736	HOH	0	-0.044	-0.029	28.232	-0.001	-0.001	0.000	0.000	0.000
591	A	737	HOH	0	-0.003	-0.018	49.672	0.000	0.000	0.000	0.000	0.000
592	A	744	HOH	0	-0.011	-0.012	21.986	0.001	0.001	0.000	0.000	0.000
593	A	745	HOH	0	-0.032	-0.022	29.331	0.000	0.000	0.000	0.000	0.000
594	A	750	HOH	0	-0.002	-0.005	31.837	0.001	0.001	0.000	0.000	0.000
595	A	751	HOH	0	-0.029	-0.015	49.841	0.000	0.000	0.000	0.000	0.000
596	A	757	HOH	0	0.007	0.003	40.016	0.001	0.001	0.000	0.000	0.000
597	A	758	HOH	0	-0.021	-0.006	34.770	0.001	0.001	0.000	0.000	0.000
598	A	759	HOH	0	0.003	0.005	13.427	-0.007	-0.007	0.000	0.000	0.000
599	A	760	HOH	0	0.008	0.010	24.342	0.001	0.001	0.000	0.000	0.000
600	A	761	HOH	0	-0.048	-0.024	40.166	0.001	0.001	0.000	0.000	0.000
601	A	763	HOH	0	-0.076	-0.074	46.267	0.000	0.000	0.000	0.000	0.000
602	A	765	HOH	0	-0.012	0.001	34.567	-0.001	-0.001	0.000	0.000	0.000
603	A	768	HOH	0	-0.045	-0.028	42.964	-0.001	-0.001	0.000	0.000	0.000
604	A	769	HOH	0	-0.016	-0.009	35.901	-0.001	-0.001	0.000	0.000	0.000
605	A	770	HOH	0	0.004	0.009	45.766	0.000	0.000	0.000	0.000	0.000
606	A	771	HOH	0	-0.059	-0.048	38.626	0.001	0.001	0.000	0.000	0.000
607	A	775	HOH	0	0.010	-0.023	22.151	-0.004	-0.004	0.000	0.000	0.000
608	A	778	HOH	0	-0.076	-0.064	21.521	0.006	0.006	0.000	0.000	0.000
609	A	783	HOH	0	-0.012	-0.019	25.681	-0.002	-0.002	0.000	0.000	0.000
610	A	784	HOH	0	-0.009	-0.014	23.472	0.001	0.001	0.000	0.000	0.000
611	A	785	HOH	0	-0.035	-0.016	46.164	0.000	0.000	0.000	0.000	0.000
612	B	411	HOH	0	0.037	0.023	31.207	0.000	0.000	0.000	0.000	0.000
613	C	422	HOH	0	0.027	0.017	39.389	0.000	0.000	0.000	0.000	0.000
614	C	424	HOH	0	0.012	0.007	40.389	-0.001	-0.001	0.000	0.000	0.000
615	C	440	HOH	0	-0.002	-0.019	33.161	0.001	0.001	0.000	0.000	0.000
616	C	485	HOH	0	-0.042	-0.027	35.298	0.001	0.001	0.000	0.000	0.000
617	C	539	HOH	0	-0.029	-0.024	45.549	0.000	0.000	0.000	0.000	0.000
618	C	556	HOH	0	-0.022	-0.009	37.450	0.000	0.000	0.000	0.000	0.000
619	C	560	HOH	0	-0.050	-0.030	36.480	-0.001	-0.001	0.000	0.000	0.000
620	D	1503	HOH	0	-0.013	-0.011	22.057	-0.003	-0.003	0.000	0.000	0.000
621	D	1523	HOH	0	-0.048	-0.033	26.004	-0.001	-0.001	0.000	0.000	0.000

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