FMO DATABASE

FMODB ID: P3JRL

Calculation Name: 3DQP-A-Xray22

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DQP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CGI7

Base Structure: X-ray

Registration Date: 2018-06-07

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	476
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3610744.302722
FMO2-HF: Nuclear repulsion	3506621.891914
FMO2-HF: Total energy	-104122.410808
FMO2-MP2: Total energy	-104420.441498

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.
-24.21	-18.886	27.908	-13.278	-19.954	-0.068

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 : -0.012 / q_NPA : -0.007

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	ILE	0	0.036	0.020	2.490	-0.627	1.917	1.143	-1.041	-2.647	-0.001
4	A	4	PHE	0	-0.012	-0.014	4.373	-0.532	-0.450	-0.001	-0.023	-0.058	0.000
5	A	5	ILE	0	-0.011	0.004	8.036	0.317	0.317	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.020	0.009	10.614	-0.197	-0.197	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.046	-0.001	14.056	0.050	0.050	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.018	-0.003	14.154	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.025	-0.011	15.736	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.029	-0.001	18.943	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.912	0.934	19.547	-0.199	-0.199	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.085	0.048	16.347	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.029	0.017	15.143	0.058	0.058	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.853	0.923	15.107	-0.157	-0.157	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.046	0.055	16.924	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.042	0.022	10.430	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.008	0.000	11.571	0.074	0.074	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.947	0.981	12.986	-0.293	-0.293	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.038	-0.015	12.569	0.031	0.031	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.056	0.017	6.798	0.052	0.052	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.062	-0.005	9.414	-0.056	-0.056	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.024	-0.017	11.639	-0.097	-0.097	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.014	-0.003	7.021	0.142	0.142	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.778	-0.869	5.432	-0.178	-0.178	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.036	0.039	2.352	-6.354	-5.201	6.701	-2.455	-5.400	0.000
26	A	26	GLN	0	-0.019	0.015	3.649	-1.279	-0.706	0.000	-0.151	-0.422	0.000
27	A	27	ILE	0	0.023	0.010	5.561	-0.193	-0.193	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.007	-0.005	6.754	-0.240	-0.240	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.037	0.014	9.775	0.209	0.209	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.060	0.036	12.449	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.050	-0.023	14.654	0.057	0.057	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.982	1.017	18.288	-0.132	-0.132	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.860	0.938	21.770	-0.094	-0.094	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.078	0.038	18.586	0.017	0.017	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.742	-0.850	20.085	0.026	0.026	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.054	-0.023	22.095	0.017	0.017	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.019	0.026	15.567	0.037	0.037	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.029	0.017	16.959	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.043	0.028	17.144	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.055	0.017	13.889	0.052	0.052	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.081	0.036	13.728	-0.049	-0.049	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.040	0.028	7.605	-0.092	-0.092	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.010	0.007	9.339	-0.087	-0.087	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.924	0.982	10.780	0.661	0.661	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.013	0.008	12.864	0.049	0.049	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.019	0.001	12.731	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.008	-0.001	15.719	0.066	0.066	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.051	0.011	15.580	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.791	-0.881	18.265	0.137	0.137	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.008	0.011	19.427	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.878	-0.950	21.344	0.146	0.146	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.025	-0.013	18.705	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.050	0.038	23.104	0.018	0.018	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.080	0.033	20.209	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.750	-0.853	19.568	0.114	0.114	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.840	-0.882	20.616	0.052	0.052	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.043	-0.003	17.076	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.049	0.023	15.878	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.923	0.983	15.727	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.004	0.012	14.691	-0.093	-0.093	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.010	0.002	11.196	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.048	0.047	10.799	0.048	0.048	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.045	0.029	9.200	-0.120	-0.120	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.042	0.003	6.497	-0.620	-0.620	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.662	-0.787	2.293	-6.098	-4.689	4.682	-2.393	-3.697	-0.019
66	A	66	ALA	0	0.034	0.032	3.460	0.661	1.620	0.380	-0.285	-1.053	0.000
67	A	67	ILE	0	-0.037	-0.004	5.171	-1.089	-1.102	-0.001	-0.012	0.025	0.000
68	A	68	ILE	0	0.028	0.018	7.026	0.086	0.086	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.042	0.080	10.018	-0.268	-0.268	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.023	0.011	13.595	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.043	-0.066	15.758	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.068	0.035	18.446	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.057	-0.036	22.094	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.023	0.014	25.253	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.069	0.037	27.194	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.910	0.959	29.054	-0.149	-0.149	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.007	-0.003	27.720	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.020	0.018	27.434	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.045	0.019	27.116	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.942	0.966	27.376	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.003	0.007	22.207	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.732	-0.864	22.556	0.292	0.292	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.018	0.034	22.709	0.023	0.023	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.006	-0.020	23.152	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.030	-0.006	21.972	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.011	0.016	18.774	0.021	0.021	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.046	0.017	18.472	0.043	0.043	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.812	0.918	19.992	-0.172	-0.172	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.019	-0.008	13.634	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.057	0.005	15.501	0.025	0.025	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.009	-0.012	16.432	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.029	-0.023	16.292	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.012	0.015	12.347	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.738	-0.814	13.837	0.315	0.315	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.906	0.969	16.036	-0.180	-0.180	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.030	-0.009	13.366	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.901	-0.926	13.013	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.014	0.019	7.886	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.938	0.969	9.201	-0.370	-0.370	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.816	0.918	4.840	-1.503	-1.503	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.035	-0.016	7.570	0.235	0.235	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.026	0.019	7.087	-0.163	-0.163	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.034	-0.016	10.592	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.003	0.017	14.205	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.022	-0.055	16.487	-0.069	-0.069	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.030	0.003	19.839	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.013	0.023	22.867	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.036	0.004	24.723	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.028	0.003	22.397	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.024	0.018	21.733	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.001	0.005	25.807	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.086	0.040	28.929	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.741	-0.840	31.022	0.170	0.170	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.841	0.918	29.995	-0.191	-0.191	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.065	-0.005	28.571	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.027	0.019	33.535	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.065	0.041	36.240	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.037	-0.002	37.535	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.035	0.033	34.949	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.045	0.021	29.390	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.847	-0.896	33.906	0.129	0.129	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.014	0.015	35.481	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.032	-0.004	29.597	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.877	0.933	31.203	-0.135	-0.135	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.744	-0.851	32.024	0.149	0.149	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.026	-0.017	23.040	0.012	0.012	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.011	-0.031	27.100	0.016	0.016	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.002	0.010	27.877	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.022	-0.014	26.591	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.789	0.882	19.781	-0.398	-0.398	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.029	-0.018	23.455	0.013	0.013	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.003	-0.010	25.036	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.000	0.004	20.947	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.704	-0.803	20.113	0.441	0.441	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.040	-0.008	21.290	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.033	0.030	20.494	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.030	0.008	14.778	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.038	-0.017	18.480	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.899	0.971	20.027	-0.228	-0.228	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.854	-0.912	22.004	0.167	0.167	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.088	-0.022	17.280	0.019	0.019	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.018	0.019	17.406	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.021	-0.003	12.180	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.708	-0.830	9.341	0.469	0.469	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.032	-0.017	9.768	0.272	0.272	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.021	0.008	10.546	0.018	0.018	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.042	-0.007	12.469	0.086	0.086	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.031	0.019	14.532	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.004	-0.016	16.385	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.021	0.000	18.958	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.065	0.046	21.627	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.010	-0.015	24.473	0.017	0.017	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.002	-0.007	21.452	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.017	-0.018	25.211	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.882	-0.949	24.891	0.230	0.230	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.862	-0.879	26.412	0.171	0.171	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.795	-0.877	24.804	0.238	0.238	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.017	0.010	20.673	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.011	0.017	22.640	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.021	0.017	19.626	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.041	-0.011	20.153	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.004	-0.003	17.562	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.749	-0.844	21.949	0.212	0.212	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.022	-0.001	17.720	0.023	0.023	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.039	0.024	19.242	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.704	-0.802	22.655	0.221	0.221	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.749	-0.833	25.848	0.202	0.202	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.025	0.006	27.006	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.033	0.017	26.725	0.029	0.029	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.013	-0.020	27.264	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.019	0.017	26.645	0.013	0.013	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.005	-0.014	22.281	0.010	0.010	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.010	0.028	22.432	0.016	0.016	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.025	-0.012	19.627	0.042	0.042	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.015	-0.005	18.552	0.060	0.060	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.642	-0.803	17.447	0.415	0.415	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.012	0.007	16.835	0.060	0.060	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.042	-0.024	14.500	0.101	0.101	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.723	-0.829	12.880	0.763	0.763	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.013	0.004	12.625	0.076	0.076	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.018	-0.012	10.121	0.093	0.093	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.808	0.893	8.345	-0.512	-0.512	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.821	-0.897	7.607	1.206	1.206	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.001	0.007	8.245	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.019	0.006	3.072	-0.357	-0.080	1.275	-0.285	-1.266	0.001
186	A	186	MET	0	-0.022	0.000	3.485	-1.544	-0.758	0.029	-0.311	-0.505	-0.002
187	A	187	THR	0	-0.004	0.018	5.378	-0.461	-0.435	-0.001	0.000	-0.025	0.000
188	A	188	ASP	-1	-0.755	-0.869	5.376	-0.256	-0.256	0.000	0.000	0.000	0.000
189	A	189	HIS	0	-0.028	-0.010	7.786	0.046	0.046	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.052	-0.039	9.184	0.049	0.049	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.010	0.021	6.971	0.095	0.095	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.053	0.038	10.968	-0.106	-0.106	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.809	0.924	13.752	-0.409	-0.409	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.001	-0.007	15.078	0.081	0.081	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.018	0.025	13.904	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.005	0.007	17.926	0.026	0.026	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.012	0.009	18.334	0.026	0.026	0.000	0.000	0.000	0.000
198	A	198	HIS	1	0.782	0.866	21.151	-0.269	-0.269	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.018	-0.017	23.059	0.008	0.008	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.056	-0.017	24.544	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.865	0.915	25.714	-0.182	-0.182	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.057	0.060	20.930	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.014	0.016	19.213	0.029	0.029	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.005	0.001	14.200	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.951	0.976	12.176	-0.366	-0.366	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.745	-0.829	15.065	0.205	0.205	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.014	0.003	17.980	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.024	-0.004	11.721	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.821	-0.893	15.215	0.192	0.192	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.017	-0.010	16.049	-0.033	-0.033	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.022	0.005	14.733	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.005	-0.029	14.173	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.970	-0.965	17.411	0.155	0.155	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.009	-0.028	20.786	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	215	HIS	0	-0.045	0.042	14.965	0.014	0.014	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.054	-0.028	18.829	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.047	0.022	14.506	0.045	0.045	0.000	0.000	0.000	0.000
218	A	218	HIS	0	-0.048	-0.019	17.286	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	219	HIS	-1	-0.764	-0.830	18.093	0.138	0.138	0.000	0.000	0.000	0.000
220	A	220	HOH	0	0.026	0.014	24.302	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	HOH	0	-0.009	-0.007	30.904	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	HOH	0	-0.053	-0.044	17.978	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	223	HOH	0	-0.029	-0.029	25.216	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	HOH	0	-0.001	-0.013	24.620	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	HOH	0	0.033	0.009	23.856	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	226	HOH	0	-0.029	-0.010	22.047	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	HOH	0	-0.023	-0.018	18.049	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	228	HOH	0	-0.057	-0.040	22.068	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	HOH	0	-0.048	-0.033	21.151	0.007	0.007	0.000	0.000	0.000	0.000
230	A	230	HOH	0	0.011	0.025	27.110	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	HOH	0	-0.009	-0.020	20.381	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	HOH	0	-0.011	-0.017	27.443	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	HOH	0	-0.006	-0.003	24.339	0.011	0.011	0.000	0.000	0.000	0.000
234	A	234	HOH	0	-0.017	-0.018	20.895	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	HOH	0	0.002	0.001	12.004	0.050	0.050	0.000	0.000	0.000	0.000
236	A	236	HOH	0	-0.006	-0.002	14.514	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	237	HOH	0	-0.032	-0.026	23.100	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	HOH	0	-0.002	0.003	4.244	0.246	0.276	-0.001	-0.003	-0.026	0.000
239	A	239	HOH	0	0.026	0.020	31.509	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	HOH	0	-0.002	0.005	22.032	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	HOH	0	-0.035	-0.026	15.690	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	242	HOH	0	-0.021	-0.017	22.350	0.010	0.010	0.000	0.000	0.000	0.000
243	A	244	HOH	0	0.031	0.016	18.213	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	245	HOH	0	0.009	-0.001	18.504	0.006	0.006	0.000	0.000	0.000	0.000
245	A	246	HOH	0	0.020	0.002	12.843	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	247	HOH	0	-0.001	0.006	20.528	0.015	0.015	0.000	0.000	0.000	0.000
247	A	248	HOH	0	0.011	0.010	24.850	0.011	0.011	0.000	0.000	0.000	0.000
248	A	249	HOH	0	0.019	0.018	32.224	0.004	0.004	0.000	0.000	0.000	0.000
249	A	250	HOH	0	-0.023	-0.018	25.186	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	251	HOH	0	-0.038	-0.022	35.999	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	HOH	0	-0.051	-0.049	6.058	-0.224	-0.224	0.000	0.000	0.000	0.000
252	A	253	HOH	0	-0.031	-0.027	18.172	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	254	HOH	0	0.006	0.002	17.519	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	255	HOH	0	-0.033	-0.023	29.818	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	HOH	0	-0.020	-0.011	18.345	0.007	0.007	0.000	0.000	0.000	0.000
256	A	257	HOH	0	-0.049	-0.036	33.104	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	HOH	0	0.005	0.002	22.665	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	259	HOH	0	0.020	0.005	18.285	0.004	0.004	0.000	0.000	0.000	0.000
259	A	260	HOH	0	-0.017	-0.010	17.253	0.008	0.008	0.000	0.000	0.000	0.000
260	A	261	HOH	0	-0.017	-0.020	22.868	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	262	HOH	0	-0.003	-0.006	22.356	0.003	0.003	0.000	0.000	0.000	0.000
262	A	263	HOH	0	-0.034	-0.033	6.957	0.193	0.193	0.000	0.000	0.000	0.000
263	A	264	HOH	0	0.000	-0.001	28.816	0.006	0.006	0.000	0.000	0.000	0.000
264	A	265	HOH	0	-0.038	-0.029	14.095	0.017	0.017	0.000	0.000	0.000	0.000
265	A	266	HOH	0	0.037	0.019	26.535	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	267	HOH	0	-0.008	-0.010	20.695	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	268	HOH	0	-0.005	0.008	23.549	0.002	0.002	0.000	0.000	0.000	0.000
268	A	269	HOH	0	-0.046	-0.038	24.279	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	270	HOH	0	-0.034	-0.027	31.553	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	271	HOH	0	-0.012	-0.001	18.526	0.012	0.012	0.000	0.000	0.000	0.000
271	A	272	HOH	0	-0.009	-0.008	22.650	0.007	0.007	0.000	0.000	0.000	0.000
272	A	273	HOH	0	-0.068	-0.053	20.436	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	274	HOH	0	-0.014	-0.024	17.550	0.006	0.006	0.000	0.000	0.000	0.000
274	A	275	HOH	0	0.051	0.037	19.487	0.003	0.003	0.000	0.000	0.000	0.000
275	A	276	HOH	0	-0.048	-0.038	11.746	-0.053	-0.053	0.000	0.000	0.000	0.000
276	A	277	HOH	0	-0.014	-0.006	19.893	0.004	0.004	0.000	0.000	0.000	0.000
277	A	278	HOH	0	-0.012	-0.014	15.230	0.027	0.027	0.000	0.000	0.000	0.000
278	A	280	HOH	0	-0.015	-0.010	12.008	-0.027	-0.027	0.000	0.000	0.000	0.000
279	A	281	HOH	0	0.007	0.005	36.261	0.002	0.002	0.000	0.000	0.000	0.000
280	A	282	HOH	0	0.011	0.011	14.845	0.032	0.032	0.000	0.000	0.000	0.000
281	A	283	HOH	0	-0.050	-0.040	24.165	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	284	HOH	0	0.019	0.018	1.878	-3.012	-9.359	11.260	-3.237	-1.675	-0.026
283	A	285	HOH	0	0.031	0.018	26.682	0.007	0.007	0.000	0.000	0.000	0.000
284	A	286	HOH	0	-0.009	-0.027	16.643	0.021	0.021	0.000	0.000	0.000	0.000
285	A	287	HOH	0	-0.026	-0.016	36.925	0.000	0.000	0.000	0.000	0.000	0.000
286	A	288	HOH	0	-0.010	-0.011	19.629	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	289	HOH	0	-0.027	-0.037	18.634	0.001	0.001	0.000	0.000	0.000	0.000
288	A	290	HOH	0	0.009	-0.005	21.465	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	291	HOH	0	-0.037	-0.028	28.128	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	292	HOH	0	-0.049	-0.036	17.645	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	293	HOH	0	0.011	0.009	13.032	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	294	HOH	0	-0.021	-0.020	15.507	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	295	HOH	0	-0.045	-0.036	19.513	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	296	HOH	0	-0.012	-0.007	19.506	0.014	0.014	0.000	0.000	0.000	0.000
295	A	297	HOH	0	0.009	0.006	30.754	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	298	HOH	0	-0.035	-0.028	26.981	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	299	HOH	0	0.035	0.024	17.048	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	300	HOH	0	0.008	0.001	15.694	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	301	HOH	0	-0.054	-0.050	7.661	-0.114	-0.114	0.000	0.000	0.000	0.000
300	A	302	HOH	0	-0.051	-0.046	26.551	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	303	HOH	0	0.010	0.002	19.065	0.015	0.015	0.000	0.000	0.000	0.000
302	A	304	HOH	0	-0.030	-0.020	22.715	0.004	0.004	0.000	0.000	0.000	0.000
303	A	305	HOH	0	-0.011	-0.006	35.081	0.004	0.004	0.000	0.000	0.000	0.000
304	A	306	HOH	0	0.030	0.024	14.436	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	307	HOH	0	-0.006	-0.008	4.893	0.251	0.251	0.000	0.000	0.000	0.000
306	A	308	HOH	0	-0.060	-0.045	26.486	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	309	HOH	0	-0.039	-0.027	25.023	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	310	HOH	0	-0.004	-0.014	9.627	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	311	HOH	0	-0.040	-0.037	19.581	0.012	0.012	0.000	0.000	0.000	0.000
310	A	312	HOH	0	0.030	0.023	18.191	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	313	HOH	0	-0.033	-0.017	27.834	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	314	HOH	0	-0.021	-0.016	24.745	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	315	HOH	0	-0.034	-0.041	14.776	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	316	HOH	0	0.048	0.052	38.306	0.003	0.003	0.000	0.000	0.000	0.000
315	A	317	HOH	0	-0.012	-0.006	18.924	0.013	0.013	0.000	0.000	0.000	0.000
316	A	318	HOH	0	-0.011	-0.015	30.641	0.003	0.003	0.000	0.000	0.000	0.000
317	A	319	HOH	0	-0.056	-0.033	17.610	0.003	0.003	0.000	0.000	0.000	0.000
318	A	320	HOH	0	-0.021	-0.023	26.578	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	321	HOH	0	-0.012	-0.016	35.657	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	324	HOH	0	0.020	0.011	21.204	0.007	0.007	0.000	0.000	0.000	0.000
321	A	326	HOH	0	0.038	0.021	29.966	0.000	0.000	0.000	0.000	0.000	0.000
322	A	328	HOH	0	-0.040	-0.043	28.390	0.006	0.006	0.000	0.000	0.000	0.000
323	A	329	HOH	0	-0.032	-0.036	19.746	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	331	HOH	0	-0.048	-0.048	19.032	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	332	HOH	0	-0.035	-0.027	33.321	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	333	HOH	0	0.005	-0.007	16.117	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	334	HOH	0	-0.017	-0.024	25.226	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	335	HOH	0	-0.024	-0.016	10.189	-0.061	-0.061	0.000	0.000	0.000	0.000
329	A	336	HOH	0	-0.001	-0.003	31.813	0.003	0.003	0.000	0.000	0.000	0.000
330	A	337	HOH	0	-0.011	-0.003	23.287	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	338	HOH	0	-0.048	-0.034	19.515	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	339	HOH	0	0.028	0.024	23.022	0.005	0.005	0.000	0.000	0.000	0.000
333	A	340	HOH	0	0.040	0.029	35.811	0.003	0.003	0.000	0.000	0.000	0.000
334	A	341	HOH	0	-0.049	-0.034	37.013	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	342	HOH	0	0.013	-0.001	16.029	0.009	0.009	0.000	0.000	0.000	0.000
336	A	344	HOH	0	-0.056	-0.041	32.374	0.002	0.002	0.000	0.000	0.000	0.000
337	A	345	HOH	0	-0.010	-0.023	36.289	0.002	0.002	0.000	0.000	0.000	0.000
338	A	346	HOH	0	-0.031	-0.045	21.939	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	347	HOH	0	0.014	-0.016	24.851	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	348	HOH	0	-0.002	-0.010	12.119	-0.013	-0.013	0.000	0.000	0.000	0.000
341	A	349	HOH	0	0.014	0.020	25.579	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	350	HOH	0	-0.019	-0.009	16.691	0.003	0.003	0.000	0.000	0.000	0.000
343	A	351	HOH	0	0.024	0.016	31.199	0.006	0.006	0.000	0.000	0.000	0.000
344	A	352	HOH	0	0.004	0.007	27.233	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	353	HOH	0	-0.011	-0.007	9.124	-0.105	-0.105	0.000	0.000	0.000	0.000
346	A	354	HOH	0	-0.045	-0.034	24.467	0.000	0.000	0.000	0.000	0.000	0.000
347	A	355	HOH	0	0.000	-0.002	7.114	0.047	0.047	0.000	0.000	0.000	0.000
348	A	356	HOH	0	-0.029	-0.030	9.982	-0.060	-0.060	0.000	0.000	0.000	0.000
349	A	357	HOH	0	0.002	-0.001	21.286	0.003	0.003	0.000	0.000	0.000	0.000
350	A	358	HOH	0	-0.025	-0.032	2.777	-0.544	-0.088	0.073	-0.255	-0.274	0.000
351	A	359	HOH	0	-0.013	-0.028	10.443	-0.020	-0.020	0.000	0.000	0.000	0.000
352	A	360	HOH	0	-0.005	-0.020	18.976	0.006	0.006	0.000	0.000	0.000	0.000
353	A	361	HOH	0	-0.019	-0.018	17.378	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	362	HOH	0	-0.020	-0.017	19.424	0.010	0.010	0.000	0.000	0.000	0.000
355	A	363	HOH	0	-0.060	-0.034	9.502	-0.049	-0.049	0.000	0.000	0.000	0.000
356	A	364	HOH	0	-0.035	-0.021	24.618	0.003	0.003	0.000	0.000	0.000	0.000
357	A	365	HOH	0	-0.077	-0.054	27.232	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	367	HOH	0	-0.024	-0.017	16.250	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	368	HOH	0	-0.033	-0.027	30.969	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	370	HOH	0	-0.027	-0.020	24.453	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	371	HOH	0	0.014	0.015	21.870	0.004	0.004	0.000	0.000	0.000	0.000
362	A	373	HOH	0	-0.024	-0.024	17.085	-0.020	-0.020	0.000	0.000	0.000	0.000
363	A	377	HOH	0	-0.071	-0.051	37.818	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	378	HOH	0	-0.046	-0.022	23.800	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	379	HOH	0	-0.039	-0.060	19.524	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	380	HOH	0	0.054	0.031	24.829	0.002	0.002	0.000	0.000	0.000	0.000
367	A	381	HOH	0	-0.026	-0.026	16.666	0.017	0.017	0.000	0.000	0.000	0.000
368	A	382	HOH	0	-0.038	-0.034	28.617	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	384	HOH	0	-0.051	-0.030	27.539	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	388	HOH	0	-0.060	-0.044	35.057	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	389	HOH	0	0.034	0.025	29.273	0.006	0.006	0.000	0.000	0.000	0.000
372	A	390	HOH	0	-0.034	-0.015	28.915	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	391	HOH	0	-0.126	-0.093	5.488	0.024	0.024	0.000	0.000	0.000	0.000
374	A	392	HOH	0	-0.008	-0.011	3.718	-0.907	-0.264	0.325	-0.402	-0.566	-0.003
375	A	394	HOH	0	-0.046	-0.034	16.960	0.010	0.010	0.000	0.000	0.000	0.000
376	A	395	HOH	0	-0.010	-0.016	32.201	0.004	0.004	0.000	0.000	0.000	0.000
377	A	396	HOH	0	-0.047	-0.030	6.383	0.090	0.090	0.000	0.000	0.000	0.000
378	A	397	HOH	0	-0.064	-0.045	24.303	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	399	HOH	0	-0.059	-0.040	4.742	-0.046	-0.030	-0.001	0.000	-0.016	0.000
380	A	400	HOH	0	0.035	0.023	28.412	0.005	0.005	0.000	0.000	0.000	0.000
381	A	402	HOH	0	-0.041	-0.029	36.054	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	403	HOH	0	-0.034	-0.030	16.154	0.015	0.015	0.000	0.000	0.000	0.000
383	A	404	HOH	0	-0.003	-0.007	7.135	0.010	0.010	0.000	0.000	0.000	0.000
384	A	405	HOH	0	-0.026	-0.024	15.693	-0.029	-0.029	0.000	0.000	0.000	0.000
385	A	406	HOH	0	-0.061	-0.040	30.620	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	408	HOH	0	0.011	-0.001	22.411	0.008	0.008	0.000	0.000	0.000	0.000
387	A	409	HOH	0	-0.048	-0.033	14.480	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	410	HOH	0	-0.043	-0.030	10.663	-0.028	-0.028	0.000	0.000	0.000	0.000
389	A	411	HOH	0	0.030	0.021	27.363	0.002	0.002	0.000	0.000	0.000	0.000
390	A	412	HOH	0	-0.029	-0.020	17.669	-0.027	-0.027	0.000	0.000	0.000	0.000
391	A	413	HOH	0	-0.047	-0.021	35.135	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	414	HOH	0	0.034	0.029	36.757	0.001	0.001	0.000	0.000	0.000	0.000
393	A	415	HOH	0	0.028	0.017	17.745	0.018	0.018	0.000	0.000	0.000	0.000
394	A	418	HOH	0	-0.041	-0.035	20.985	0.005	0.005	0.000	0.000	0.000	0.000
395	A	419	HOH	0	0.007	0.001	29.318	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	420	HOH	0	-0.042	-0.021	19.510	0.007	0.007	0.000	0.000	0.000	0.000
397	A	421	HOH	0	-0.024	-0.020	19.891	-0.014	-0.014	0.000	0.000	0.000	0.000
398	A	422	HOH	0	-0.024	-0.012	32.506	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	424	HOH	0	-0.017	-0.007	28.535	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	425	HOH	0	-0.005	-0.009	26.200	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	426	HOH	0	-0.018	-0.008	23.282	0.000	0.000	0.000	0.000	0.000	0.000
402	A	429	HOH	0	-0.017	-0.007	26.306	0.004	0.004	0.000	0.000	0.000	0.000
403	A	455	HOH	0	-0.054	-0.032	19.672	-0.015	-0.015	0.000	0.000	0.000	0.000
404	A	457	HOH	0	0.012	-0.013	28.858	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	458	HOH	0	0.026	0.046	21.807	0.004	0.004	0.000	0.000	0.000	0.000
406	A	468	HOH	0	0.045	0.021	19.809	0.008	0.008	0.000	0.000	0.000	0.000
407	A	475	HOH	0	-0.047	-0.034	17.825	0.000	0.000	0.000	0.000	0.000	0.000
408	A	476	HOH	0	-0.026	-0.024	38.754	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	477	HOH	0	-0.051	-0.049	24.541	-0.007	-0.007	0.000	0.000	0.000	0.000
410	A	478	HOH	0	0.000	0.017	31.815	0.000	0.000	0.000	0.000	0.000	0.000
411	A	479	HOH	0	-0.048	-0.043	36.484	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	486	HOH	0	-0.015	-0.018	34.643	0.003	0.003	0.000	0.000	0.000	0.000
413	A	489	HOH	0	-0.011	-0.030	6.546	0.167	0.167	0.000	0.000	0.000	0.000
414	A	495	HOH	0	-0.057	-0.046	26.205	0.001	0.001	0.000	0.000	0.000	0.000
415	A	496	HOH	0	0.000	0.004	24.713	0.002	0.002	0.000	0.000	0.000	0.000
416	A	497	HOH	0	-0.048	-0.050	2.400	-1.855	-0.496	0.680	-1.005	-1.033	-0.003
417	A	499	HOH	0	-0.024	-0.021	23.410	0.012	0.012	0.000	0.000	0.000	0.000
418	A	500	HOH	0	-0.005	-0.009	18.840	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	505	HOH	0	-0.037	-0.027	25.344	0.006	0.006	0.000	0.000	0.000	0.000
420	A	510	HOH	0	-0.077	-0.053	6.027	0.112	0.112	0.000	0.000	0.000	0.000
421	A	515	HOH	0	-0.043	-0.031	20.360	-0.011	-0.011	0.000	0.000	0.000	0.000
422	A	518	HOH	0	0.042	0.045	9.339	0.044	0.044	0.000	0.000	0.000	0.000
423	A	519	HOH	0	-0.064	-0.053	23.151	0.004	0.004	0.000	0.000	0.000	0.000
424	A	521	HOH	0	-0.012	-0.011	15.247	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	522	HOH	0	-0.018	-0.029	21.196	0.005	0.005	0.000	0.000	0.000	0.000
426	A	523	HOH	0	-0.029	-0.023	24.843	0.000	0.000	0.000	0.000	0.000	0.000
427	A	526	HOH	0	-0.020	-0.025	10.964	0.055	0.055	0.000	0.000	0.000	0.000
428	A	529	HOH	0	0.002	-0.019	9.233	-0.086	-0.086	0.000	0.000	0.000	0.000
429	A	531	HOH	0	-0.030	-0.022	13.047	-0.019	-0.019	0.000	0.000	0.000	0.000
430	A	532	HOH	0	-0.032	-0.017	18.232	0.002	0.002	0.000	0.000	0.000	0.000
431	A	536	HOH	0	-0.045	-0.036	22.806	0.001	0.001	0.000	0.000	0.000	0.000
432	A	541	HOH	0	-0.027	-0.020	25.245	-0.006	-0.006	0.000	0.000	0.000	0.000
433	A	543	HOH	0	-0.017	0.015	4.253	-0.070	-0.007	0.000	-0.022	-0.041	0.000
434	A	548	HOH	0	-0.018	-0.019	30.598	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	549	HOH	0	0.047	0.028	28.313	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	550	HOH	0	-0.048	-0.027	10.743	-0.028	-0.028	0.000	0.000	0.000	0.000
437	A	551	HOH	0	0.048	0.051	17.677	0.008	0.008	0.000	0.000	0.000	0.000
438	A	552	HOH	0	-0.005	-0.016	11.912	-0.015	-0.015	0.000	0.000	0.000	0.000
439	A	553	HOH	0	-0.044	-0.032	33.250	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	555	HOH	0	0.034	0.022	21.861	0.011	0.011	0.000	0.000	0.000	0.000
441	A	557	HOH	0	-0.034	-0.026	25.959	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	558	HOH	0	0.010	0.016	5.181	-0.126	-0.126	0.000	0.000	0.000	0.000
443	A	561	HOH	0	-0.074	-0.042	17.351	-0.007	-0.007	0.000	0.000	0.000	0.000
444	A	566	HOH	0	-0.056	-0.025	12.191	-0.031	-0.031	0.000	0.000	0.000	0.000
445	A	569	HOH	0	-0.019	-0.038	5.278	-0.153	-0.153	0.000	0.000	0.000	0.000
446	A	573	HOH	0	-0.027	-0.022	24.534	0.006	0.006	0.000	0.000	0.000	0.000
447	A	575	HOH	0	0.051	0.040	31.872	0.003	0.003	0.000	0.000	0.000	0.000
448	A	576	HOH	0	-0.037	-0.028	26.301	0.000	0.000	0.000	0.000	0.000	0.000
449	A	582	HOH	0	-0.046	-0.041	17.090	0.014	0.014	0.000	0.000	0.000	0.000
450	A	585	HOH	0	-0.013	-0.010	31.192	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	586	HOH	0	-0.030	-0.021	36.893	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	590	HOH	0	-0.036	-0.021	22.220	-0.006	-0.006	0.000	0.000	0.000	0.000
453	A	594	HOH	0	0.015	0.021	26.758	0.002	0.002	0.000	0.000	0.000	0.000
454	A	600	HOH	0	-0.017	-0.009	20.691	0.000	0.000	0.000	0.000	0.000	0.000
455	A	603	HOH	0	-0.009	-0.010	2.237	-0.446	0.862	1.365	-1.398	-1.275	-0.015
456	A	607	HOH	0	-0.050	-0.041	8.308	-0.108	-0.108	0.000	0.000	0.000	0.000
457	A	610	HOH	0	-0.015	-0.012	22.098	-0.010	-0.010	0.000	0.000	0.000	0.000
458	A	611	HOH	0	-0.024	-0.021	31.190	-0.005	-0.005	0.000	0.000	0.000	0.000
459	A	615	HOH	0	0.027	0.018	19.467	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	619	HOH	0	-0.005	0.000	13.476	-0.005	-0.005	0.000	0.000	0.000	0.000
461	A	620	HOH	0	0.029	0.023	41.080	0.003	0.003	0.000	0.000	0.000	0.000
462	A	623	HOH	0	-0.026	-0.021	22.645	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	624	HOH	0	-0.038	-0.027	40.735	0.000	0.000	0.000	0.000	0.000	0.000
464	A	631	HOH	0	-0.023	-0.013	28.277	-0.005	-0.005	0.000	0.000	0.000	0.000
465	A	644	HOH	0	-0.057	-0.036	26.193	-0.006	-0.006	0.000	0.000	0.000	0.000
466	A	645	HOH	0	-0.058	-0.045	22.834	0.002	0.002	0.000	0.000	0.000	0.000
467	A	646	HOH	0	0.002	-0.001	20.661	0.002	0.002	0.000	0.000	0.000	0.000
468	A	647	HOH	0	-0.018	-0.015	18.771	0.007	0.007	0.000	0.000	0.000	0.000
469	A	656	HOH	0	-0.027	-0.017	14.345	-0.018	-0.018	0.000	0.000	0.000	0.000
470	A	662	HOH	0	-0.043	-0.036	27.323	0.002	0.002	0.000	0.000	0.000	0.000
471	A	665	HOH	0	-0.030	-0.025	22.971	0.005	0.005	0.000	0.000	0.000	0.000
472	A	667	HOH	0	-0.036	-0.026	19.035	-0.010	-0.010	0.000	0.000	0.000	0.000
473	A	668	HOH	0	-0.029	-0.023	22.578	0.003	0.003	0.000	0.000	0.000	0.000
474	A	670	HOH	0	-0.044	-0.035	25.931	-0.005	-0.005	0.000	0.000	0.000	0.000
475	A	677	HOH	0	0.003	0.006	24.071	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	681	HOH	0	0.002	0.008	10.408	-0.113	-0.113	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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