FMO DATABASE

FMODB ID: P4L8N

Calculation Name: 3H7I-A-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H7I

Chain ID: A

ChEMBL ID:

UniProt ID: P13319

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	531
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5781324.882128
FMO2-HF: Nuclear repulsion	5639326.958414
FMO2-HF: Total energy	-141997.923713
FMO2-MP2: Total energy	-142404.287259

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:3:ACE)

Summations of interaction energy for fragment #1(A:3: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.
1.682	2.705	-0.015	-0.431	-0.576	-0.001

Interaction energy analysis for fragmet #1(A:3:ACE)

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 : -0.022

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	MET	0	-0.010	-0.001	3.815	0.904	1.856	-0.014	-0.423	-0.515	-0.001
4	A	6	MET	0	-0.023	-0.005	6.878	0.413	0.413	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.076	-0.047	4.631	0.152	0.223	-0.001	-0.008	-0.061	0.000
6	A	8	ASP	-1	-0.971	-0.983	6.479	0.438	0.438	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.935	-0.940	8.105	-0.229	-0.229	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.865	-0.932	11.281	0.119	0.119	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.008	-0.002	13.174	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.843	0.935	16.241	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.797	-0.867	16.578	-0.075	-0.075	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.028	0.024	16.464	0.025	0.025	0.000	0.000	0.000	0.000
13	A	15	ILE	0	-0.051	-0.027	17.366	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	16	CYS	0	-0.056	-0.025	20.900	0.007	0.007	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.013	-0.001	22.472	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.036	0.005	25.780	0.002	0.002	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.769	-0.828	27.892	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.017	-0.003	30.918	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	21	SER	0	0.018	0.007	32.570	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.051	0.047	34.222	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.040	0.001	29.364	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.030	-0.013	33.853	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.064	0.031	36.457	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.009	-0.014	36.024	0.001	0.001	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.030	-0.002	35.364	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.006	-0.005	37.799	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.026	0.016	41.205	0.000	0.000	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.021	0.033	38.963	0.001	0.001	0.000	0.000	0.000	0.000
29	A	31	ASN	0	0.030	0.011	38.463	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	PHE	0	-0.021	0.001	42.526	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	PRO	0	0.069	0.068	45.736	0.001	0.001	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.860	-0.957	48.763	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.874	0.938	51.332	0.009	0.009	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.894	-0.929	49.504	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.855	0.946	51.767	0.018	0.018	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.016	-0.008	46.214	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	39	ASN	0	-0.018	-0.018	48.192	0.000	0.000	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.065	0.013	44.997	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.020	-0.020	44.688	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	42	MET	0	0.005	0.025	43.589	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.037	0.018	41.566	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.813	0.864	40.199	0.029	0.029	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.061	-0.034	38.869	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.023	0.025	37.269	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	47	ILE	0	0.040	0.005	35.575	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.023	0.008	34.360	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	49	ASN	0	-0.022	-0.020	33.096	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	50	SER	0	0.031	0.022	31.933	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.004	0.003	29.711	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.932	0.988	28.422	0.064	0.064	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.049	-0.014	26.804	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	54	ASN	0	0.038	-0.001	25.760	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.057	0.038	24.047	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.982	1.003	22.590	0.103	0.103	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.891	0.953	19.839	0.067	0.067	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.036	0.008	19.529	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.937	0.969	18.206	0.105	0.105	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.089	-0.030	16.665	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.077	-0.044	14.865	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.057	0.042	13.518	0.006	0.006	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.098	-0.061	14.547	0.018	0.018	0.000	0.000	0.000	0.000
62	A	64	THR	0	0.019	-0.027	17.344	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.908	0.972	19.677	0.047	0.047	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.035	-0.027	22.549	0.008	0.008	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.017	0.001	25.086	0.002	0.002	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.030	-0.012	27.892	0.001	0.001	0.000	0.000	0.000	0.000
67	A	69	CYS	0	-0.050	-0.016	29.725	0.003	0.003	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.004	0.000	32.443	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.703	-0.841	36.034	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	ASN	0	0.000	0.006	38.809	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.027	0.022	41.934	0.002	0.002	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.927	0.996	45.051	0.011	0.011	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.021	-0.061	47.561	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	GLY	0	-0.039	-0.004	47.956	0.001	0.001	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.022	-0.008	42.816	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	TRP	0	0.024	-0.002	40.073	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.815	0.897	38.293	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.787	0.887	45.757	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.821	-0.891	48.742	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	PHE	0	-0.050	-0.001	47.292	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.024	0.019	48.764	0.000	0.000	0.000	0.000	0.000	0.000
82	A	84	TYR	0	0.011	-0.034	50.254	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	TYR	0	0.018	0.030	49.381	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.012	-0.032	41.688	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.864	0.921	40.351	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.897	0.968	47.270	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	ASN	0	0.027	0.006	46.926	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.873	0.930	41.414	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.005	0.009	48.108	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.900	0.977	50.574	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.061	0.024	49.395	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.878	0.949	42.959	0.006	0.006	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.941	-0.967	50.657	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.910	-0.955	54.216	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	SER	0	-0.044	0.003	50.748	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.009	-0.038	53.084	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	TRP	0	-0.016	0.024	44.106	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.724	-0.847	50.283	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	101	TRP	0	0.019	-0.020	44.424	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.950	-0.958	48.530	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.091	0.048	50.013	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	TYR	0	-0.025	-0.030	40.070	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.007	-0.026	43.404	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.857	-0.902	45.908	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.051	0.013	45.603	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	SER	0	-0.016	-0.001	41.358	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	HIS	0	0.023	0.011	41.919	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.928	0.992	43.350	0.018	0.018	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.031	0.017	38.888	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	112	ILE	0	-0.002	-0.001	37.310	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.895	-0.941	39.006	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.790	-0.834	40.537	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.059	-0.036	34.669	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.912	0.969	35.956	0.015	0.015	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.020	0.020	37.505	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	TYR	0	-0.032	-0.038	37.342	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	MET	0	-0.031	0.023	32.205	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.002	0.010	28.753	0.003	0.003	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.017	-0.054	27.339	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	ILE	0	0.016	0.014	28.942	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	VAL	0	0.024	0.017	30.970	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.017	0.005	31.799	0.001	0.001	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.745	-0.886	34.602	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.015	0.004	38.199	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.744	-0.826	40.970	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.798	0.902	44.163	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	TYR	0	-0.044	-0.028	38.882	0.003	0.003	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.692	-0.797	38.243	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.027	0.011	33.567	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	ASN	0	0.010	-0.018	33.048	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.750	-0.832	33.442	0.010	0.010	0.000	0.000	0.000	0.000
132	A	134	HIS	0	0.003	-0.012	32.541	0.003	0.003	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.007	-0.007	27.833	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.011	0.020	29.039	0.003	0.003	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.018	0.015	30.279	0.004	0.004	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.016	0.000	27.936	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.001	0.010	24.590	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.904	0.963	25.529	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.851	0.917	27.042	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	142	PHE	0	-0.010	-0.021	22.958	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.024	-0.023	21.768	0.006	0.006	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.029	-0.009	22.130	0.011	0.011	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.890	-0.930	23.457	0.020	0.020	0.000	0.000	0.000	0.000
144	A	146	GLY	0	-0.009	-0.005	19.562	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	HIS	1	0.811	0.912	17.737	0.002	0.002	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.919	0.976	11.565	-0.157	-0.157	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.006	0.000	17.119	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.048	-0.011	18.793	0.011	0.011	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.038	0.018	20.530	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.026	-0.015	22.770	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.016	-0.043	25.458	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.021	0.004	28.132	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.756	-0.844	30.236	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.005	0.025	31.100	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.739	-0.815	30.279	0.029	0.029	0.000	0.000	0.000	0.000
156	A	158	PHE	0	0.031	0.006	27.669	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	THR	0	0.024	-0.009	28.207	0.005	0.005	0.000	0.000	0.000	0.000
158	A	160	GLN	0	0.046	0.036	29.287	0.007	0.007	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.040	-0.014	26.461	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	HIS	0	-0.040	-0.035	25.467	0.014	0.014	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.851	0.937	24.881	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.020	-0.013	23.694	0.008	0.008	0.000	0.000	0.000	0.000
163	A	165	PRO	0	0.020	0.032	18.797	0.004	0.004	0.000	0.000	0.000	0.000
164	A	166	ASN	0	0.013	-0.007	14.954	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.058	0.050	17.726	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.917	0.974	13.431	-0.047	-0.047	0.000	0.000	0.000	0.000
167	A	169	GLN	0	0.043	0.025	20.024	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	170	TRP	0	-0.047	-0.016	21.159	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	SER	0	0.007	-0.002	23.155	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	172	PRO	0	-0.020	-0.022	26.608	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.001	0.014	27.651	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	HIS	0	-0.009	-0.007	28.882	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.872	0.944	25.641	0.048	0.048	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.999	1.006	23.600	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	177	TRP	0	-0.012	-0.017	16.944	0.003	0.003	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.005	0.004	22.449	0.003	0.003	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.903	0.951	20.942	-0.079	-0.079	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.020	0.020	23.199	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.867	0.903	20.570	-0.109	-0.109	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.039	-0.054	25.021	0.006	0.006	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.009	0.014	27.781	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.015	-0.022	29.266	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.009	0.026	29.928	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.696	-0.802	32.008	0.043	0.043	0.000	0.000	0.000	0.000
185	A	187	ILE	0	0.076	0.038	34.690	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.792	-0.848	34.186	0.032	0.032	0.000	0.000	0.000	0.000
187	A	189	CYS	0	-0.026	-0.013	35.277	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	190	MET	0	0.021	0.011	37.122	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.024	-0.020	39.821	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.852	0.937	36.803	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	193	ILE	0	-0.002	0.010	39.848	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	194	LEU	0	0.017	0.008	43.273	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.900	0.963	45.056	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.050	0.048	45.399	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.786	-0.884	40.980	0.014	0.014	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.944	0.983	44.160	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	199	LYS	1	0.857	0.921	38.941	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.744	-0.855	41.523	0.005	0.005	0.000	0.000	0.000	0.000
199	A	201	ASN	0	-0.006	-0.003	45.037	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.015	0.024	44.374	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	ALA	0	-0.001	0.004	47.351	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.009	-0.015	48.859	0.001	0.001	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.010	0.010	48.309	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.844	0.942	51.033	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	207	VAL	0	-0.008	0.013	53.148	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	ARG	1	0.847	0.913	54.497	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	209	SER	0	-0.009	-0.040	52.680	0.000	0.000	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.810	-0.882	52.489	0.007	0.007	0.000	0.000	0.000	0.000
209	A	211	PHE	0	0.015	0.009	53.678	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	TRP	0	-0.030	-0.043	49.407	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	PHE	0	-0.050	-0.022	53.584	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	THR	0	0.005	0.003	55.341	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	215	ARG	1	0.712	0.877	56.106	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	216	VAL	0	0.063	0.039	58.974	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.898	-0.950	61.676	0.004	0.004	0.000	0.000	0.000	0.000
216	A	218	GLY	0	0.045	0.014	62.173	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.819	-0.875	59.695	0.008	0.008	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.837	0.900	56.946	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.024	0.018	51.762	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	PRO	0	0.016	0.022	54.915	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	SER	0	0.009	0.008	52.388	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	MET	0	0.044	0.012	48.579	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.945	0.972	49.158	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	226	THR	0	0.056	0.015	43.257	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	SER	0	0.041	0.026	44.481	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	ILE	0	0.036	0.030	45.527	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.002	-0.009	41.447	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.929	-0.970	40.204	0.038	0.038	0.000	0.000	0.000	0.000
229	A	231	ALA	0	-0.004	0.001	41.097	0.002	0.002	0.000	0.000	0.000	0.000
230	A	232	ILE	0	-0.005	0.001	42.824	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	ALA	0	-0.027	-0.009	38.039	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	ASN	0	-0.021	0.008	37.919	0.004	0.004	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.862	-0.928	38.844	0.041	0.041	0.000	0.000	0.000	0.000
234	A	236	ARG	1	0.821	0.887	37.753	-0.037	-0.037	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.879	-0.922	42.641	0.029	0.029	0.000	0.000	0.000	0.000
236	A	238	GLN	0	0.071	0.038	45.027	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	239	ALA	0	-0.036	-0.020	46.028	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	240	LYS	1	0.905	0.945	47.774	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	241	VAL	0	0.002	0.026	50.025	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	242	LEU	0	-0.025	-0.007	47.440	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.038	0.001	48.224	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	THR	0	0.032	0.032	52.366	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.809	-0.908	54.434	0.016	0.016	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.005	-0.002	55.204	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.716	-0.852	52.127	0.018	0.018	0.000	0.000	0.000	0.000
246	A	248	TYR	0	0.049	0.027	48.373	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	ASN	0	0.015	-0.010	50.511	0.001	0.001	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.756	0.884	49.819	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	251	TYR	0	0.012	0.010	43.019	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.946	0.976	46.373	-0.017	-0.017	0.000	0.000	0.000	0.000
251	A	253	GLU	-1	-0.757	-0.835	46.706	0.012	0.012	0.000	0.000	0.000	0.000
252	A	254	ASN	0	0.026	-0.016	45.104	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	255	LEU	0	-0.019	0.005	41.351	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	VAL	0	0.025	0.021	41.603	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.057	-0.016	42.328	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	ILE	0	-0.033	0.018	38.791	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.725	-0.839	36.836	0.032	0.032	0.000	0.000	0.000	0.000
258	A	260	PHE	0	0.059	0.011	31.295	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	261	ASP	-1	-0.816	-0.866	33.914	0.037	0.037	0.000	0.000	0.000	0.000
260	A	262	TYR	0	-0.002	0.021	36.371	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.024	0.008	35.667	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	264	PRO	0	0.006	0.010	39.495	0.001	0.001	0.000	0.000	0.000	0.000
263	A	265	ASP	-1	-0.871	-0.934	40.124	0.018	0.018	0.000	0.000	0.000	0.000
264	A	266	ASN	0	0.044	0.011	40.524	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	ILE	0	0.012	0.030	39.223	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	268	ALA	0	0.043	0.007	36.135	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	269	SER	0	0.009	0.001	36.572	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	270	ASN	0	-0.009	-0.002	38.167	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	271	ILE	0	-0.004	0.010	33.696	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	272	VAL	0	0.015	0.002	32.546	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	273	ASN	0	0.031	0.011	34.376	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	274	TYR	0	-0.032	-0.015	35.265	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	275	TYR	0	0.005	-0.036	26.591	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	276	ASN	0	-0.024	-0.030	31.690	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	277	SER	0	-0.047	-0.006	33.456	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	278	TYR	0	-0.056	-0.026	33.078	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	279	LYS	1	0.921	0.955	34.269	0.022	0.022	0.000	0.000	0.000	0.000
278	A	280	LEU	0	-0.011	-0.001	28.967	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	281	PRO	0	-0.045	0.001	33.375	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	PRO	0	0.028	0.009	33.052	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.933	0.942	27.649	0.091	0.091	0.000	0.000	0.000	0.000
282	A	284	GLY	0	-0.009	0.011	32.409	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.902	0.943	35.579	0.039	0.039	0.000	0.000	0.000	0.000
284	A	286	ILE	0	0.047	0.034	31.155	0.002	0.002	0.000	0.000	0.000	0.000
285	A	287	TYR	0	0.027	0.026	35.524	0.003	0.003	0.000	0.000	0.000	0.000
286	A	288	SER	0	-0.003	-0.003	37.358	0.002	0.002	0.000	0.000	0.000	0.000
287	A	289	TYR	0	0.017	-0.008	37.208	0.002	0.002	0.000	0.000	0.000	0.000
288	A	290	PHE	0	0.032	-0.007	34.032	0.002	0.002	0.000	0.000	0.000	0.000
289	A	291	VAL	0	0.004	0.021	39.648	0.002	0.002	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.986	1.005	42.707	0.031	0.031	0.000	0.000	0.000	0.000
291	A	293	ALA	0	0.011	0.020	42.003	0.002	0.002	0.000	0.000	0.000	0.000
292	A	294	GLY	0	0.058	0.038	44.145	0.001	0.001	0.000	0.000	0.000	0.000
293	A	295	LEU	0	-0.037	-0.011	38.705	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	SER	0	0.004	-0.010	39.785	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.985	0.977	38.385	0.041	0.041	0.000	0.000	0.000	0.000
296	A	298	LEU	0	0.044	0.023	34.319	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	299	THR	0	-0.008	0.005	34.886	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	300	ASN	0	-0.028	-0.018	35.089	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	301	SER	0	-0.004	0.008	31.178	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	302	ILE	0	-0.007	0.013	30.580	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	303	ASN	0	-0.017	-0.023	25.907	0.008	0.008	0.000	0.000	0.000	0.000
302	A	304	GLU	-1	-0.941	-0.961	26.146	-0.104	-0.104	0.000	0.000	0.000	0.000
303	A	305	PHE	-1	-0.762	-0.812	26.897	-0.086	-0.086	0.000	0.000	0.000	0.000
304	A	350	SO4	-2	-1.699	-1.816	59.558	0.011	0.011	0.000	0.000	0.000	0.000
305	A	351	SO4	-2	-1.698	-1.817	50.729	-0.040	-0.040	0.000	0.000	0.000	0.000
306	A	306	HOH	0	0.006	-0.001	52.998	0.000	0.000	0.000	0.000	0.000	0.000
307	A	310	HOH	0	-0.050	-0.036	38.459	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	311	HOH	0	-0.009	0.003	38.701	0.000	0.000	0.000	0.000	0.000	0.000
309	A	312	HOH	0	-0.026	-0.025	41.012	0.000	0.000	0.000	0.000	0.000	0.000
310	A	313	HOH	0	0.019	0.014	41.563	0.000	0.000	0.000	0.000	0.000	0.000
311	A	316	HOH	0	-0.062	-0.062	26.016	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	317	HOH	0	-0.039	-0.043	25.840	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	318	HOH	0	-0.004	0.005	23.994	0.004	0.004	0.000	0.000	0.000	0.000
314	A	319	HOH	0	0.005	0.012	53.457	0.000	0.000	0.000	0.000	0.000	0.000
315	A	320	HOH	0	-0.004	-0.011	53.224	0.000	0.000	0.000	0.000	0.000	0.000
316	A	321	HOH	0	-0.014	-0.014	41.676	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	323	HOH	0	0.000	-0.001	33.725	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	325	HOH	0	-0.046	-0.042	19.693	0.002	0.002	0.000	0.000	0.000	0.000
319	A	326	HOH	0	-0.004	-0.010	22.651	0.002	0.002	0.000	0.000	0.000	0.000
320	A	327	HOH	0	-0.051	-0.050	20.645	0.007	0.007	0.000	0.000	0.000	0.000
321	A	329	HOH	0	-0.023	-0.017	30.409	0.001	0.001	0.000	0.000	0.000	0.000
322	A	330	HOH	0	-0.040	-0.030	48.397	0.000	0.000	0.000	0.000	0.000	0.000
323	A	333	HOH	0	-0.030	-0.018	65.978	0.000	0.000	0.000	0.000	0.000	0.000
324	A	334	HOH	0	0.005	-0.009	52.563	0.000	0.000	0.000	0.000	0.000	0.000
325	A	335	HOH	0	0.026	0.016	53.264	0.000	0.000	0.000	0.000	0.000	0.000
326	A	336	HOH	0	0.028	-0.009	40.714	0.000	0.000	0.000	0.000	0.000	0.000
327	A	337	HOH	0	-0.042	-0.026	44.921	0.000	0.000	0.000	0.000	0.000	0.000
328	A	339	HOH	0	-0.003	-0.006	47.853	0.001	0.001	0.000	0.000	0.000	0.000
329	A	341	HOH	0	0.043	0.023	49.584	0.000	0.000	0.000	0.000	0.000	0.000
330	A	342	HOH	0	0.006	0.004	38.170	0.000	0.000	0.000	0.000	0.000	0.000
331	A	343	HOH	0	-0.025	-0.021	51.123	0.000	0.000	0.000	0.000	0.000	0.000
332	A	344	HOH	0	0.002	-0.012	42.182	0.000	0.000	0.000	0.000	0.000	0.000
333	A	345	HOH	0	-0.024	-0.025	39.437	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	346	HOH	0	-0.029	-0.045	50.803	0.000	0.000	0.000	0.000	0.000	0.000
335	A	347	HOH	0	-0.005	-0.006	27.657	0.000	0.000	0.000	0.000	0.000	0.000
336	A	348	HOH	0	0.018	0.006	49.869	0.000	0.000	0.000	0.000	0.000	0.000
337	A	349	HOH	0	0.023	0.042	33.514	0.002	0.002	0.000	0.000	0.000	0.000
338	A	352	HOH	0	-0.032	-0.024	36.037	0.001	0.001	0.000	0.000	0.000	0.000
339	A	353	HOH	0	-0.006	-0.007	35.153	0.000	0.000	0.000	0.000	0.000	0.000
340	A	354	HOH	0	-0.023	-0.023	34.227	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	355	HOH	0	0.041	0.020	51.347	0.000	0.000	0.000	0.000	0.000	0.000
342	A	356	HOH	0	-0.017	-0.019	50.131	0.000	0.000	0.000	0.000	0.000	0.000
343	A	357	HOH	0	-0.032	-0.030	32.331	0.001	0.001	0.000	0.000	0.000	0.000
344	A	358	HOH	0	-0.001	0.010	49.283	0.000	0.000	0.000	0.000	0.000	0.000
345	A	359	HOH	0	-0.014	-0.015	20.239	0.005	0.005	0.000	0.000	0.000	0.000
346	A	360	HOH	0	-0.013	-0.017	32.589	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	361	HOH	0	0.042	0.027	33.135	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	362	HOH	0	-0.021	-0.014	42.990	0.000	0.000	0.000	0.000	0.000	0.000
349	A	363	HOH	0	0.032	0.011	20.727	0.003	0.003	0.000	0.000	0.000	0.000
350	A	364	HOH	0	0.024	0.007	14.730	0.012	0.012	0.000	0.000	0.000	0.000
351	A	365	HOH	0	0.032	0.028	38.601	0.000	0.000	0.000	0.000	0.000	0.000
352	A	366	HOH	0	0.006	-0.001	31.796	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	367	HOH	0	-0.024	-0.024	43.398	0.001	0.001	0.000	0.000	0.000	0.000
354	A	368	HOH	0	-0.042	-0.031	33.117	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	369	HOH	0	-0.024	-0.019	31.088	0.001	0.001	0.000	0.000	0.000	0.000
356	A	370	HOH	0	0.006	0.010	31.544	0.002	0.002	0.000	0.000	0.000	0.000
357	A	371	HOH	0	-0.027	-0.021	52.547	0.000	0.000	0.000	0.000	0.000	0.000
358	A	372	HOH	0	0.021	0.010	56.000	0.000	0.000	0.000	0.000	0.000	0.000
359	A	373	HOH	0	-0.010	-0.019	36.986	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	374	HOH	0	-0.038	-0.029	38.342	0.000	0.000	0.000	0.000	0.000	0.000
361	A	375	HOH	0	0.001	0.002	35.247	0.000	0.000	0.000	0.000	0.000	0.000
362	A	376	HOH	0	-0.018	-0.013	34.143	0.000	0.000	0.000	0.000	0.000	0.000
363	A	377	HOH	0	-0.007	0.000	43.838	0.000	0.000	0.000	0.000	0.000	0.000
364	A	378	HOH	0	0.033	0.010	21.514	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	380	HOH	0	-0.036	-0.022	54.177	0.000	0.000	0.000	0.000	0.000	0.000
366	A	381	HOH	0	-0.034	-0.024	55.533	0.000	0.000	0.000	0.000	0.000	0.000
367	A	382	HOH	0	-0.034	-0.026	41.684	0.000	0.000	0.000	0.000	0.000	0.000
368	A	383	HOH	0	0.011	0.008	33.828	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	384	HOH	0	-0.055	-0.052	45.643	0.000	0.000	0.000	0.000	0.000	0.000
370	A	385	HOH	0	-0.062	-0.050	32.038	0.000	0.000	0.000	0.000	0.000	0.000
371	A	386	HOH	0	-0.001	-0.002	37.465	0.001	0.001	0.000	0.000	0.000	0.000
372	A	387	HOH	0	-0.030	-0.024	31.147	0.001	0.001	0.000	0.000	0.000	0.000
373	A	388	HOH	0	-0.005	-0.017	34.302	0.002	0.002	0.000	0.000	0.000	0.000
374	A	389	HOH	0	0.002	0.001	31.926	0.002	0.002	0.000	0.000	0.000	0.000
375	A	390	HOH	0	-0.027	-0.037	33.341	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	391	HOH	0	0.004	0.001	37.103	0.000	0.000	0.000	0.000	0.000	0.000
377	A	392	HOH	0	0.046	0.032	43.910	0.000	0.000	0.000	0.000	0.000	0.000
378	A	393	HOH	0	-0.003	-0.010	52.833	0.000	0.000	0.000	0.000	0.000	0.000
379	A	394	HOH	0	-0.034	-0.026	36.690	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	395	HOH	0	-0.022	-0.019	57.780	0.000	0.000	0.000	0.000	0.000	0.000
381	A	396	HOH	0	0.003	-0.005	25.328	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	397	HOH	0	-0.036	-0.027	45.611	0.000	0.000	0.000	0.000	0.000	0.000
383	A	398	HOH	0	-0.055	-0.057	49.248	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	400	HOH	0	-0.039	-0.036	36.446	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	401	HOH	0	0.021	0.013	28.041	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	402	HOH	0	0.032	0.014	43.444	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	404	HOH	0	-0.047	-0.029	54.985	0.000	0.000	0.000	0.000	0.000	0.000
388	A	405	HOH	0	-0.070	-0.054	35.712	0.001	0.001	0.000	0.000	0.000	0.000
389	A	408	HOH	0	-0.026	-0.015	31.717	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	409	HOH	0	0.039	0.024	27.242	0.001	0.001	0.000	0.000	0.000	0.000
391	A	411	HOH	0	-0.030	-0.021	49.225	0.000	0.000	0.000	0.000	0.000	0.000
392	A	413	HOH	0	-0.057	-0.042	45.434	0.000	0.000	0.000	0.000	0.000	0.000
393	A	414	HOH	0	-0.028	-0.024	48.040	0.000	0.000	0.000	0.000	0.000	0.000
394	A	415	HOH	0	-0.003	-0.013	37.931	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	416	HOH	0	-0.035	-0.021	53.117	0.000	0.000	0.000	0.000	0.000	0.000
396	A	417	HOH	0	-0.014	-0.009	44.407	0.000	0.000	0.000	0.000	0.000	0.000
397	A	418	HOH	0	0.007	-0.004	53.511	0.000	0.000	0.000	0.000	0.000	0.000
398	A	419	HOH	0	-0.040	-0.054	34.203	0.000	0.000	0.000	0.000	0.000	0.000
399	A	420	HOH	0	-0.018	-0.005	48.091	0.001	0.001	0.000	0.000	0.000	0.000
400	A	422	HOH	0	-0.022	-0.017	51.825	0.000	0.000	0.000	0.000	0.000	0.000
401	A	424	HOH	0	-0.041	-0.028	19.919	0.003	0.003	0.000	0.000	0.000	0.000
402	A	427	HOH	0	-0.034	-0.036	31.331	0.000	0.000	0.000	0.000	0.000	0.000
403	A	431	HOH	0	-0.066	-0.045	37.668	0.000	0.000	0.000	0.000	0.000	0.000
404	A	434	HOH	0	0.000	0.006	34.588	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	435	HOH	0	-0.010	-0.005	36.811	0.001	0.001	0.000	0.000	0.000	0.000
406	A	436	HOH	0	0.014	-0.010	24.517	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	437	HOH	0	0.032	0.026	29.002	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	440	HOH	0	-0.045	-0.029	49.117	0.000	0.000	0.000	0.000	0.000	0.000
409	A	441	HOH	0	-0.008	-0.005	34.050	0.000	0.000	0.000	0.000	0.000	0.000
410	A	442	HOH	0	-0.031	-0.020	53.071	0.000	0.000	0.000	0.000	0.000	0.000
411	A	444	HOH	0	0.022	0.017	20.575	0.005	0.005	0.000	0.000	0.000	0.000
412	A	445	HOH	0	0.013	0.008	38.184	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	446	HOH	0	-0.028	-0.018	47.239	0.000	0.000	0.000	0.000	0.000	0.000
414	A	447	HOH	0	-0.001	-0.003	36.350	0.000	0.000	0.000	0.000	0.000	0.000
415	A	448	HOH	0	-0.024	-0.025	34.643	0.000	0.000	0.000	0.000	0.000	0.000
416	A	449	HOH	0	0.007	0.005	43.135	0.000	0.000	0.000	0.000	0.000	0.000
417	A	450	HOH	0	0.015	0.009	14.842	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	451	HOH	0	-0.029	-0.015	45.463	0.000	0.000	0.000	0.000	0.000	0.000
419	A	452	HOH	0	-0.019	-0.016	44.178	0.000	0.000	0.000	0.000	0.000	0.000
420	A	454	HOH	0	-0.041	-0.028	33.404	0.001	0.001	0.000	0.000	0.000	0.000
421	A	458	HOH	0	-0.003	-0.008	43.261	0.001	0.001	0.000	0.000	0.000	0.000
422	A	461	HOH	0	-0.030	-0.022	52.411	0.000	0.000	0.000	0.000	0.000	0.000
423	A	463	HOH	0	-0.006	-0.011	29.846	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	466	HOH	0	-0.023	-0.012	30.458	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	467	HOH	0	-0.016	-0.013	29.135	0.002	0.002	0.000	0.000	0.000	0.000
426	A	470	HOH	0	0.037	0.041	25.236	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	472	HOH	0	-0.027	-0.032	40.229	0.000	0.000	0.000	0.000	0.000	0.000
428	A	473	HOH	0	0.055	0.036	32.087	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	474	HOH	0	-0.039	-0.029	47.463	0.000	0.000	0.000	0.000	0.000	0.000
430	A	475	HOH	0	-0.022	-0.014	38.489	0.001	0.001	0.000	0.000	0.000	0.000
431	A	476	HOH	0	-0.014	-0.016	60.100	0.000	0.000	0.000	0.000	0.000	0.000
432	A	477	HOH	0	-0.036	-0.025	24.903	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	480	HOH	0	-0.013	-0.015	35.323	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	482	HOH	0	-0.031	-0.026	44.108	0.000	0.000	0.000	0.000	0.000	0.000
435	A	484	HOH	0	-0.032	-0.039	41.354	0.000	0.000	0.000	0.000	0.000	0.000
436	A	485	HOH	0	-0.020	-0.013	48.695	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	489	HOH	0	0.039	0.023	38.770	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	491	HOH	0	0.042	0.037	34.378	0.001	0.001	0.000	0.000	0.000	0.000
439	A	492	HOH	0	-0.019	-0.015	41.422	0.000	0.000	0.000	0.000	0.000	0.000
440	A	494	HOH	0	-0.019	-0.014	30.138	0.000	0.000	0.000	0.000	0.000	0.000
441	A	495	HOH	0	-0.039	-0.026	55.058	0.000	0.000	0.000	0.000	0.000	0.000
442	A	496	HOH	0	0.047	0.026	14.873	0.017	0.017	0.000	0.000	0.000	0.000
443	A	497	HOH	0	-0.015	-0.013	51.542	0.000	0.000	0.000	0.000	0.000	0.000
444	A	498	HOH	0	-0.040	-0.030	56.182	0.000	0.000	0.000	0.000	0.000	0.000
445	A	499	HOH	0	-0.014	-0.014	44.795	0.001	0.001	0.000	0.000	0.000	0.000
446	A	501	HOH	0	-0.018	-0.016	32.852	0.002	0.002	0.000	0.000	0.000	0.000
447	A	504	HOH	0	-0.046	-0.032	59.050	0.000	0.000	0.000	0.000	0.000	0.000
448	A	507	HOH	0	0.030	0.023	17.089	-0.011	-0.011	0.000	0.000	0.000	0.000
449	A	508	HOH	0	-0.028	-0.018	58.827	0.000	0.000	0.000	0.000	0.000	0.000
450	A	510	HOH	0	-0.037	-0.021	50.316	0.000	0.000	0.000	0.000	0.000	0.000
451	A	511	HOH	0	0.016	0.004	31.134	0.000	0.000	0.000	0.000	0.000	0.000
452	A	514	HOH	0	0.048	0.028	49.869	0.001	0.001	0.000	0.000	0.000	0.000
453	A	516	HOH	0	0.038	0.027	25.698	0.000	0.000	0.000	0.000	0.000	0.000
454	A	519	HOH	0	-0.032	-0.023	37.469	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	521	HOH	0	-0.044	-0.035	48.016	0.000	0.000	0.000	0.000	0.000	0.000
456	A	522	HOH	0	0.061	0.035	54.016	0.000	0.000	0.000	0.000	0.000	0.000
457	A	524	HOH	0	-0.050	-0.042	51.387	0.000	0.000	0.000	0.000	0.000	0.000
458	A	526	HOH	0	-0.016	-0.019	33.356	0.001	0.001	0.000	0.000	0.000	0.000
459	A	527	HOH	0	-0.024	-0.003	32.500	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	528	HOH	0	0.012	0.002	27.876	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	530	HOH	0	0.022	0.010	34.888	0.000	0.000	0.000	0.000	0.000	0.000
462	A	532	HOH	0	-0.030	-0.022	44.189	0.000	0.000	0.000	0.000	0.000	0.000
463	A	534	HOH	0	-0.006	-0.007	54.759	0.000	0.000	0.000	0.000	0.000	0.000
464	A	536	HOH	0	-0.024	-0.023	46.425	0.000	0.000	0.000	0.000	0.000	0.000
465	A	537	HOH	0	0.020	0.017	47.513	0.000	0.000	0.000	0.000	0.000	0.000
466	A	541	HOH	0	-0.029	-0.025	42.710	0.000	0.000	0.000	0.000	0.000	0.000
467	A	543	HOH	0	-0.056	-0.033	52.462	0.000	0.000	0.000	0.000	0.000	0.000
468	A	544	HOH	0	0.047	0.034	52.031	0.000	0.000	0.000	0.000	0.000	0.000
469	A	545	HOH	0	0.024	0.027	45.177	0.000	0.000	0.000	0.000	0.000	0.000
470	A	547	HOH	0	-0.042	-0.037	54.785	0.000	0.000	0.000	0.000	0.000	0.000
471	A	548	HOH	0	0.001	-0.012	34.877	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	552	HOH	0	-0.033	-0.021	51.833	0.000	0.000	0.000	0.000	0.000	0.000
473	A	553	HOH	0	0.005	0.003	55.975	0.000	0.000	0.000	0.000	0.000	0.000
474	A	554	HOH	0	-0.044	-0.040	15.129	0.012	0.012	0.000	0.000	0.000	0.000
475	A	557	HOH	0	-0.042	-0.028	34.197	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	560	HOH	0	-0.017	-0.006	32.114	0.001	0.001	0.000	0.000	0.000	0.000
477	A	561	HOH	0	-0.025	-0.016	37.800	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	563	HOH	0	-0.022	-0.024	45.596	0.000	0.000	0.000	0.000	0.000	0.000
479	A	564	HOH	0	-0.040	-0.023	47.006	0.000	0.000	0.000	0.000	0.000	0.000
480	A	566	HOH	0	0.034	0.024	39.802	0.000	0.000	0.000	0.000	0.000	0.000
481	A	567	HOH	0	0.038	0.020	46.517	0.000	0.000	0.000	0.000	0.000	0.000
482	A	570	HOH	0	0.023	0.018	59.953	0.000	0.000	0.000	0.000	0.000	0.000
483	A	571	HOH	0	0.034	0.023	45.081	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	572	HOH	0	-0.025	-0.017	40.660	0.001	0.001	0.000	0.000	0.000	0.000
485	A	574	HOH	0	-0.026	-0.023	45.720	0.000	0.000	0.000	0.000	0.000	0.000
486	A	577	HOH	0	0.039	0.026	49.035	0.000	0.000	0.000	0.000	0.000	0.000
487	A	578	HOH	0	-0.017	-0.014	40.082	0.001	0.001	0.000	0.000	0.000	0.000
488	A	579	HOH	0	-0.030	-0.024	52.815	0.000	0.000	0.000	0.000	0.000	0.000
489	A	580	HOH	0	-0.021	-0.013	56.253	0.000	0.000	0.000	0.000	0.000	0.000
490	A	581	HOH	0	-0.019	-0.012	42.623	0.001	0.001	0.000	0.000	0.000	0.000
491	A	585	HOH	0	0.011	-0.011	35.982	0.000	0.000	0.000	0.000	0.000	0.000
492	A	587	HOH	0	-0.030	-0.020	45.052	0.001	0.001	0.000	0.000	0.000	0.000
493	A	589	HOH	0	-0.026	-0.023	37.663	0.001	0.001	0.000	0.000	0.000	0.000
494	A	590	HOH	0	-0.042	-0.028	26.434	0.003	0.003	0.000	0.000	0.000	0.000
495	A	592	HOH	0	-0.004	0.005	37.801	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	593	HOH	0	-0.046	-0.032	48.277	0.000	0.000	0.000	0.000	0.000	0.000
497	A	597	HOH	0	0.005	0.000	59.009	0.000	0.000	0.000	0.000	0.000	0.000
498	A	598	HOH	0	-0.016	-0.022	52.734	0.000	0.000	0.000	0.000	0.000	0.000
499	A	599	HOH	0	-0.053	-0.042	38.453	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	602	HOH	0	0.026	0.014	28.145	0.001	0.001	0.000	0.000	0.000	0.000
501	A	606	HOH	0	-0.006	-0.022	34.842	0.000	0.000	0.000	0.000	0.000	0.000
502	A	607	HOH	0	-0.043	-0.045	57.521	0.000	0.000	0.000	0.000	0.000	0.000
503	A	608	HOH	0	-0.048	-0.023	50.274	0.000	0.000	0.000	0.000	0.000	0.000
504	A	609	HOH	0	0.008	0.003	34.036	0.000	0.000	0.000	0.000	0.000	0.000
505	A	610	HOH	0	0.032	0.027	51.580	0.000	0.000	0.000	0.000	0.000	0.000
506	A	611	HOH	0	-0.017	-0.008	35.053	0.000	0.000	0.000	0.000	0.000	0.000
507	A	612	HOH	0	-0.056	-0.037	36.854	0.001	0.001	0.000	0.000	0.000	0.000
508	A	614	HOH	0	-0.055	-0.038	56.077	0.000	0.000	0.000	0.000	0.000	0.000
509	A	615	HOH	0	-0.037	-0.034	39.415	0.000	0.000	0.000	0.000	0.000	0.000
510	A	616	HOH	0	0.009	0.005	57.183	0.000	0.000	0.000	0.000	0.000	0.000
511	A	617	HOH	0	-0.006	-0.012	41.950	0.000	0.000	0.000	0.000	0.000	0.000
512	A	618	HOH	0	-0.035	-0.029	52.184	0.000	0.000	0.000	0.000	0.000	0.000
513	A	619	HOH	0	-0.025	-0.023	45.720	0.000	0.000	0.000	0.000	0.000	0.000
514	A	620	HOH	0	-0.012	-0.013	12.691	-0.009	-0.009	0.000	0.000	0.000	0.000
515	A	621	HOH	0	-0.025	-0.025	42.724	0.000	0.000	0.000	0.000	0.000	0.000
516	A	622	HOH	0	-0.004	0.010	16.570	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	623	HOH	0	0.005	0.011	50.548	0.000	0.000	0.000	0.000	0.000	0.000
518	A	625	HOH	0	-0.031	-0.030	39.808	0.000	0.000	0.000	0.000	0.000	0.000
519	A	626	HOH	0	-0.039	-0.024	62.026	0.000	0.000	0.000	0.000	0.000	0.000
520	A	629	HOH	0	-0.040	-0.028	50.871	0.000	0.000	0.000	0.000	0.000	0.000
521	A	630	HOH	0	-0.022	-0.020	30.088	0.000	0.000	0.000	0.000	0.000	0.000
522	A	632	HOH	0	-0.007	-0.017	49.041	0.000	0.000	0.000	0.000	0.000	0.000
523	A	635	HOH	0	-0.010	-0.015	58.891	0.000	0.000	0.000	0.000	0.000	0.000
524	A	637	HOH	0	-0.023	-0.025	35.451	0.001	0.001	0.000	0.000	0.000	0.000
525	A	638	HOH	0	-0.031	-0.020	39.700	0.000	0.000	0.000	0.000	0.000	0.000
526	A	639	HOH	0	-0.045	-0.044	41.040	0.000	0.000	0.000	0.000	0.000	0.000
527	A	640	HOH	0	0.054	0.034	58.902	0.000	0.000	0.000	0.000	0.000	0.000
528	A	641	HOH	0	0.013	0.009	38.000	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	643	HOH	0	-0.020	-0.013	40.528	0.000	0.000	0.000	0.000	0.000	0.000
530	A	644	HOH	0	-0.005	-0.016	32.241	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	645	HOH	0	-0.014	-0.019	41.796	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)