FMO DATABASE

FMODB ID: PG5V1

Calculation Name: 3MBK-A-Xray17

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3MBK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8BGG7

Base Structure: X-ray

Registration Date: 2018-06-01

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	452
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4436700.391436
FMO2-HF: Nuclear repulsion	4316114.926579
FMO2-HF: Total energy	-120585.464858
FMO2-MP2: Total energy	-120925.295284

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:373:ARG)

Summations of interaction energy for fragment #1(A:373:ARG)

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.
-203.433	-225.725	89.188	-33.559	-33.343	-0.246

Interaction energy analysis for fragmet #1(A:373:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.790 / q_NPA : 0.855

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	375	LEU	0	-0.025	-0.010	3.786	-1.038	1.576	-0.031	-1.301	-1.283	0.006
4	A	376	PHE	0	0.017	0.000	5.958	2.043	2.043	0.000	0.000	0.000	0.000
5	A	377	VAL	0	-0.015	-0.006	9.377	0.425	0.425	0.000	0.000	0.000	0.000
6	A	378	CYS	0	0.001	0.008	12.450	0.766	0.766	0.000	0.000	0.000	0.000
7	A	379	ARG	1	0.766	0.868	15.948	12.277	12.277	0.000	0.000	0.000	0.000
8	A	380	HIS	1	0.768	0.838	19.492	12.422	12.422	0.000	0.000	0.000	0.000
9	A	381	GLY	0	0.082	0.016	21.772	0.136	0.136	0.000	0.000	0.000	0.000
10	A	382	GLU	-1	-0.812	-0.873	24.502	-9.374	-9.374	0.000	0.000	0.000	0.000
11	A	383	ARG	1	0.762	0.843	27.805	10.489	10.489	0.000	0.000	0.000	0.000
12	A	384	MET	0	-0.003	0.000	29.731	0.279	0.279	0.000	0.000	0.000	0.000
13	A	385	ASP	-1	-0.735	-0.843	32.036	-9.453	-9.453	0.000	0.000	0.000	0.000
14	A	386	VAL	0	-0.067	-0.026	30.951	0.215	0.215	0.000	0.000	0.000	0.000
15	A	387	VAL	0	-0.044	0.004	33.188	0.205	0.205	0.000	0.000	0.000	0.000
16	A	388	PHE	0	0.001	-0.003	35.706	0.217	0.217	0.000	0.000	0.000	0.000
17	A	389	GLY	0	0.037	0.038	37.601	0.269	0.269	0.000	0.000	0.000	0.000
18	A	390	LYS	1	0.967	0.969	39.143	7.143	7.143	0.000	0.000	0.000	0.000
19	A	391	TYR	0	0.001	-0.011	40.902	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	392	TRP	0	0.043	0.031	35.163	0.125	0.125	0.000	0.000	0.000	0.000
21	A	393	LEU	0	0.018	0.015	38.009	0.052	0.052	0.000	0.000	0.000	0.000
22	A	394	SER	0	-0.063	-0.047	41.013	0.117	0.117	0.000	0.000	0.000	0.000
23	A	395	GLN	0	-0.012	0.009	41.533	0.122	0.122	0.000	0.000	0.000	0.000
24	A	396	CYS	0	-0.016	-0.001	38.610	-0.094	-0.094	0.000	0.000	0.000	0.000
25	A	397	PHE	0	0.017	0.007	37.834	-0.104	-0.104	0.000	0.000	0.000	0.000
26	A	398	ASP	-1	-0.712	-0.822	43.453	-6.505	-6.505	0.000	0.000	0.000	0.000
27	A	399	ALA	0	0.020	-0.014	46.944	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	400	LYS	1	0.875	0.948	48.662	6.053	6.053	0.000	0.000	0.000	0.000
29	A	401	GLY	0	0.038	0.031	44.658	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	402	ARG	1	0.870	0.933	43.101	6.286	6.286	0.000	0.000	0.000	0.000
31	A	403	TYR	0	0.003	-0.020	37.603	0.052	0.052	0.000	0.000	0.000	0.000
32	A	404	ILE	0	-0.001	0.013	41.746	0.148	0.148	0.000	0.000	0.000	0.000
33	A	405	ARG	1	0.917	0.959	37.836	7.615	7.615	0.000	0.000	0.000	0.000
34	A	406	THR	0	-0.003	-0.027	41.908	0.172	0.172	0.000	0.000	0.000	0.000
35	A	407	ASN	0	0.069	0.022	39.434	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	408	LEU	0	0.035	0.017	38.987	-0.121	-0.121	0.000	0.000	0.000	0.000
37	A	409	ASN	0	0.050	0.024	33.546	-0.302	-0.302	0.000	0.000	0.000	0.000
38	A	410	MET	0	0.013	0.031	34.813	-0.223	-0.223	0.000	0.000	0.000	0.000
39	A	411	PRO	0	0.038	0.036	33.104	0.139	0.139	0.000	0.000	0.000	0.000
40	A	412	HIS	0	0.024	0.006	35.218	0.310	0.310	0.000	0.000	0.000	0.000
41	A	413	SER	0	-0.057	-0.021	35.695	0.128	0.128	0.000	0.000	0.000	0.000
42	A	414	LEU	0	0.007	0.007	33.151	-0.263	-0.263	0.000	0.000	0.000	0.000
43	A	415	PRO	0	0.045	0.038	31.332	0.260	0.260	0.000	0.000	0.000	0.000
44	A	416	GLN	0	0.060	0.058	34.550	0.076	0.076	0.000	0.000	0.000	0.000
45	A	417	ARG	1	0.813	0.903	31.088	9.371	9.371	0.000	0.000	0.000	0.000
46	A	418	SER	0	0.053	0.033	35.427	0.315	0.315	0.000	0.000	0.000	0.000
47	A	419	GLY	0	0.002	0.018	37.617	0.248	0.248	0.000	0.000	0.000	0.000
48	A	420	GLY	0	-0.001	0.016	39.539	0.196	0.196	0.000	0.000	0.000	0.000
49	A	421	PHE	0	0.018	-0.006	38.753	-0.191	-0.191	0.000	0.000	0.000	0.000
50	A	422	ARG	1	0.874	0.902	38.486	7.203	7.203	0.000	0.000	0.000	0.000
51	A	423	ASP	-1	-0.740	-0.849	35.068	-8.705	-8.705	0.000	0.000	0.000	0.000
52	A	424	TYR	0	-0.037	-0.051	32.500	-0.411	-0.411	0.000	0.000	0.000	0.000
53	A	425	GLU	-1	-0.908	-0.906	34.359	-7.969	-7.969	0.000	0.000	0.000	0.000
54	A	426	LYS	1	0.851	0.918	33.094	9.015	9.015	0.000	0.000	0.000	0.000
55	A	427	ASP	-1	-0.691	-0.828	28.465	-11.298	-11.298	0.000	0.000	0.000	0.000
56	A	428	ALA	0	0.014	0.018	30.990	0.078	0.078	0.000	0.000	0.000	0.000
57	A	429	PRO	0	0.007	0.026	29.371	-0.427	-0.427	0.000	0.000	0.000	0.000
58	A	430	ILE	0	-0.025	-0.016	25.349	0.112	0.112	0.000	0.000	0.000	0.000
59	A	431	THR	0	-0.052	-0.040	29.010	0.188	0.188	0.000	0.000	0.000	0.000
60	A	432	VAL	0	0.004	0.000	29.968	-0.299	-0.299	0.000	0.000	0.000	0.000
61	A	433	PHE	0	0.048	0.005	29.957	-0.208	-0.208	0.000	0.000	0.000	0.000
62	A	434	GLY	0	-0.018	0.003	26.956	-0.320	-0.320	0.000	0.000	0.000	0.000
63	A	435	CYS	0	-0.066	-0.037	25.486	-0.470	-0.470	0.000	0.000	0.000	0.000
64	A	436	MET	0	-0.030	-0.009	25.316	-0.250	-0.250	0.000	0.000	0.000	0.000
65	A	437	GLN	0	0.075	0.032	23.933	-0.501	-0.501	0.000	0.000	0.000	0.000
66	A	438	ALA	0	0.011	0.002	21.151	-0.452	-0.452	0.000	0.000	0.000	0.000
67	A	439	ARG	1	0.898	0.978	20.548	10.099	10.099	0.000	0.000	0.000	0.000
68	A	440	LEU	0	0.001	0.001	21.528	-0.189	-0.189	0.000	0.000	0.000	0.000
69	A	441	VAL	0	0.041	0.025	16.657	-0.261	-0.261	0.000	0.000	0.000	0.000
70	A	442	GLY	0	0.002	0.001	16.925	-0.657	-0.657	0.000	0.000	0.000	0.000
71	A	443	GLU	-1	-0.802	-0.858	17.493	-11.547	-11.547	0.000	0.000	0.000	0.000
72	A	444	ALA	0	0.050	0.040	17.966	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	445	LEU	0	-0.021	-0.015	11.700	-0.492	-0.492	0.000	0.000	0.000	0.000
74	A	446	LEU	0	0.005	0.011	14.366	-0.522	-0.522	0.000	0.000	0.000	0.000
75	A	447	GLU	-1	-0.886	-0.930	16.493	-12.092	-12.092	0.000	0.000	0.000	0.000
76	A	448	SER	0	-0.056	0.006	13.748	-0.297	-0.297	0.000	0.000	0.000	0.000
77	A	449	ASN	0	-0.026	-0.007	13.551	-0.326	-0.326	0.000	0.000	0.000	0.000
78	A	450	THR	0	0.026	0.014	8.667	-1.567	-1.567	0.000	0.000	0.000	0.000
79	A	451	VAL	0	-0.036	-0.010	9.420	0.831	0.831	0.000	0.000	0.000	0.000
80	A	452	ILE	0	0.010	0.005	8.309	-2.371	-2.371	0.000	0.000	0.000	0.000
81	A	453	ASP	-1	-0.836	-0.896	6.950	-26.217	-26.217	0.000	0.000	0.000	0.000
82	A	454	HIS	0	-0.001	-0.008	8.778	2.118	2.118	0.000	0.000	0.000	0.000
83	A	455	VAL	0	0.028	0.017	10.363	-0.907	-0.907	0.000	0.000	0.000	0.000
84	A	456	TYR	0	0.016	-0.016	10.018	0.394	0.394	0.000	0.000	0.000	0.000
85	A	457	CYS	0	-0.036	-0.013	14.286	0.252	0.252	0.000	0.000	0.000	0.000
86	A	458	SER	0	-0.004	-0.022	17.264	0.252	0.252	0.000	0.000	0.000	0.000
87	A	459	PRO	0	0.037	0.023	19.904	0.258	0.258	0.000	0.000	0.000	0.000
88	A	460	SER	0	0.013	0.007	23.149	0.761	0.761	0.000	0.000	0.000	0.000
89	A	461	LEU	0	0.024	0.021	24.081	-0.391	-0.391	0.000	0.000	0.000	0.000
90	A	462	ARG	1	0.825	0.889	24.482	11.323	11.323	0.000	0.000	0.000	0.000
91	A	463	CYS	0	-0.094	-0.022	20.165	-0.064	-0.064	0.000	0.000	0.000	0.000
92	A	464	VAL	0	0.073	0.035	20.809	-0.428	-0.428	0.000	0.000	0.000	0.000
93	A	465	GLN	0	0.010	-0.011	22.199	-0.173	-0.173	0.000	0.000	0.000	0.000
94	A	466	THR	0	0.013	0.011	19.933	0.204	0.204	0.000	0.000	0.000	0.000
95	A	467	ALA	0	0.046	0.027	17.904	-0.143	-0.143	0.000	0.000	0.000	0.000
96	A	468	HIS	0	0.053	0.027	19.161	-0.515	-0.515	0.000	0.000	0.000	0.000
97	A	469	ASN	0	-0.055	-0.053	21.756	0.360	0.360	0.000	0.000	0.000	0.000
98	A	470	ILE	0	0.019	0.021	15.893	0.142	0.142	0.000	0.000	0.000	0.000
99	A	471	LEU	0	0.009	0.009	16.000	-0.110	-0.110	0.000	0.000	0.000	0.000
100	A	472	LYS	1	0.906	0.964	18.821	10.930	10.930	0.000	0.000	0.000	0.000
101	A	473	GLY	0	0.011	0.024	20.768	0.268	0.268	0.000	0.000	0.000	0.000
102	A	474	LEU	0	-0.033	0.020	13.468	0.182	0.182	0.000	0.000	0.000	0.000
103	A	475	GLN	0	0.024	0.011	17.986	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	476	GLN	0	0.035	0.003	15.421	-0.284	-0.284	0.000	0.000	0.000	0.000
105	A	477	ASP	-1	-0.849	-0.926	18.728	-12.364	-12.364	0.000	0.000	0.000	0.000
106	A	478	ASN	0	-0.026	-0.001	21.347	0.287	0.287	0.000	0.000	0.000	0.000
107	A	479	HIS	0	-0.079	-0.039	15.503	0.427	0.427	0.000	0.000	0.000	0.000
108	A	480	LEU	0	-0.014	0.010	13.448	-0.262	-0.262	0.000	0.000	0.000	0.000
109	A	481	LYS	1	0.905	0.966	17.198	14.049	14.049	0.000	0.000	0.000	0.000
110	A	482	ILE	0	0.010	-0.006	16.768	-0.938	-0.938	0.000	0.000	0.000	0.000
111	A	483	ARG	1	0.824	0.914	11.172	22.777	22.777	0.000	0.000	0.000	0.000
112	A	484	VAL	0	0.025	0.011	16.721	-0.544	-0.544	0.000	0.000	0.000	0.000
113	A	485	GLU	-1	-0.677	-0.824	14.904	-17.790	-17.790	0.000	0.000	0.000	0.000
114	A	486	PRO	0	-0.026	-0.026	17.918	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	487	GLY	0	-0.003	0.006	17.484	0.415	0.415	0.000	0.000	0.000	0.000
116	A	488	LEU	0	0.054	0.019	13.908	-0.270	-0.270	0.000	0.000	0.000	0.000
117	A	489	PHE	0	-0.011	0.003	17.966	0.389	0.389	0.000	0.000	0.000	0.000
118	A	490	GLH	0	-0.026	-0.026	21.408	-0.092	-0.092	0.000	0.000	0.000	0.000
119	A	491	TRP	0	-0.046	-0.025	22.976	0.252	0.252	0.000	0.000	0.000	0.000
120	A	492	THR	0	-0.020	-0.051	25.115	0.426	0.426	0.000	0.000	0.000	0.000
121	A	493	LYS	1	0.983	1.023	27.735	10.222	10.222	0.000	0.000	0.000	0.000
122	A	494	TRP	0	-0.081	-0.043	24.314	0.260	0.260	0.000	0.000	0.000	0.000
123	A	495	VAL	0	0.008	0.034	29.278	0.117	0.117	0.000	0.000	0.000	0.000
124	A	496	ALA	0	0.002	0.007	31.800	0.184	0.184	0.000	0.000	0.000	0.000
125	A	497	GLY	0	-0.008	-0.013	35.548	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	498	SER	0	0.031	0.007	35.894	-0.182	-0.182	0.000	0.000	0.000	0.000
127	A	499	THR	0	-0.003	0.000	33.951	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	500	LEU	0	0.031	0.011	27.493	0.007	0.007	0.000	0.000	0.000	0.000
129	A	501	PRO	0	-0.004	0.007	29.170	0.363	0.363	0.000	0.000	0.000	0.000
130	A	502	ALA	0	0.002	0.011	30.503	-0.252	-0.252	0.000	0.000	0.000	0.000
131	A	503	TRP	0	-0.068	-0.036	25.761	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	504	ILE	0	0.026	0.014	28.907	0.204	0.204	0.000	0.000	0.000	0.000
133	A	505	PRO	0	-0.010	0.016	27.230	-0.506	-0.506	0.000	0.000	0.000	0.000
134	A	506	PRO	0	0.070	0.012	23.357	0.225	0.225	0.000	0.000	0.000	0.000
135	A	507	SER	0	0.022	0.001	25.524	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	508	GLU	-1	-0.758	-0.869	28.417	-9.158	-9.158	0.000	0.000	0.000	0.000
137	A	509	LEU	0	-0.026	-0.001	24.376	0.150	0.150	0.000	0.000	0.000	0.000
138	A	510	ALA	0	0.022	0.013	26.053	0.052	0.052	0.000	0.000	0.000	0.000
139	A	511	ALA	0	-0.013	-0.002	27.449	0.157	0.157	0.000	0.000	0.000	0.000
140	A	512	ALA	0	-0.044	-0.003	29.737	0.310	0.310	0.000	0.000	0.000	0.000
141	A	513	ASN	0	-0.043	-0.022	28.787	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	514	LEU	0	-0.022	0.009	24.622	-0.183	-0.183	0.000	0.000	0.000	0.000
143	A	515	SER	0	0.006	-0.014	21.776	0.249	0.249	0.000	0.000	0.000	0.000
144	A	516	VAL	0	-0.022	-0.004	20.855	-0.753	-0.753	0.000	0.000	0.000	0.000
145	A	517	ASP	-1	-0.744	-0.836	18.153	-14.960	-14.960	0.000	0.000	0.000	0.000
146	A	518	THR	0	-0.035	-0.024	20.829	-0.285	-0.285	0.000	0.000	0.000	0.000
147	A	519	THR	0	-0.067	-0.047	20.363	0.219	0.219	0.000	0.000	0.000	0.000
148	A	520	TYR	0	-0.038	-0.007	13.774	-0.653	-0.653	0.000	0.000	0.000	0.000
149	A	521	ARG	1	0.968	0.986	17.723	14.962	14.962	0.000	0.000	0.000	0.000
150	A	522	PRO	0	0.002	0.016	16.916	-0.965	-0.965	0.000	0.000	0.000	0.000
151	A	523	HIS	1	0.815	0.876	12.101	22.129	22.129	0.000	0.000	0.000	0.000
152	A	524	ILE	0	-0.066	-0.024	16.453	0.609	0.609	0.000	0.000	0.000	0.000
153	A	525	PRO	0	0.038	0.017	19.270	0.146	0.146	0.000	0.000	0.000	0.000
154	A	526	VAL	0	0.082	0.031	22.406	0.045	0.045	0.000	0.000	0.000	0.000
155	A	527	SER	0	-0.051	-0.031	25.208	0.108	0.108	0.000	0.000	0.000	0.000
156	A	528	LYS	1	0.951	0.983	20.221	14.374	14.374	0.000	0.000	0.000	0.000
157	A	529	LEU	0	-0.020	0.024	21.834	-0.129	-0.129	0.000	0.000	0.000	0.000
158	A	530	ALA	0	0.039	0.038	25.183	0.541	0.541	0.000	0.000	0.000	0.000
159	A	531	ILE	0	0.018	0.009	27.972	-0.272	-0.272	0.000	0.000	0.000	0.000
160	A	532	SER	0	-0.001	-0.003	30.517	0.093	0.093	0.000	0.000	0.000	0.000
161	A	533	GLU	-1	-0.751	-0.818	24.023	-13.132	-13.132	0.000	0.000	0.000	0.000
162	A	534	SER	0	0.026	-0.006	26.610	0.009	0.009	0.000	0.000	0.000	0.000
163	A	535	TYR	0	0.002	-0.036	23.430	-0.364	-0.364	0.000	0.000	0.000	0.000
164	A	536	ASP	-1	-0.808	-0.887	23.254	-14.062	-14.062	0.000	0.000	0.000	0.000
165	A	537	THR	0	-0.008	-0.004	21.750	-0.450	-0.450	0.000	0.000	0.000	0.000
166	A	538	TYR	0	0.033	0.031	20.311	-0.792	-0.792	0.000	0.000	0.000	0.000
167	A	539	ILE	0	0.008	0.013	18.274	-0.847	-0.847	0.000	0.000	0.000	0.000
168	A	540	ASN	0	0.028	0.009	17.293	-2.198	-2.198	0.000	0.000	0.000	0.000
169	A	541	ARG	1	0.752	0.851	16.282	13.579	13.579	0.000	0.000	0.000	0.000
170	A	542	SER	0	0.009	0.007	15.698	-0.697	-0.697	0.000	0.000	0.000	0.000
171	A	543	PHE	0	0.013	0.029	10.042	-1.646	-1.646	0.000	0.000	0.000	0.000
172	A	544	GLN	0	-0.048	-0.019	11.409	-1.264	-1.264	0.000	0.000	0.000	0.000
173	A	545	VAL	0	0.012	0.001	11.569	-1.344	-1.344	0.000	0.000	0.000	0.000
174	A	546	THR	0	0.007	-0.003	8.689	-1.198	-1.198	0.000	0.000	0.000	0.000
175	A	547	LYS	1	0.851	0.912	7.018	21.219	21.219	0.000	0.000	0.000	0.000
176	A	548	GLU	-1	-0.888	-0.949	6.833	-24.635	-24.635	0.000	0.000	0.000	0.000
177	A	549	ILE	0	0.012	0.013	7.821	-0.582	-0.582	0.000	0.000	0.000	0.000
178	A	550	ILE	0	0.057	0.026	2.602	-1.999	-1.371	1.003	-0.396	-1.235	0.000
179	A	551	SER	0	-0.025	-0.003	3.933	-6.506	-6.144	0.000	-0.157	-0.205	-0.001
180	A	552	GLU	-1	-0.725	-0.828	5.487	-22.554	-22.554	0.000	0.000	0.000	0.000
181	A	553	CYS	0	-0.036	-0.007	5.574	3.956	3.956	0.000	0.000	0.000	0.000
182	A	554	LYS	1	0.967	1.013	2.735	53.797	55.947	1.426	-1.108	-2.468	0.012
183	A	555	SER	0	-0.021	-0.026	3.684	4.493	4.725	0.001	-0.051	-0.182	0.000
184	A	556	LYS	1	0.912	0.974	5.716	28.553	28.553	0.000	0.000	0.000	0.000
185	A	557	GLY	0	0.093	0.049	6.267	2.540	2.540	0.000	0.000	0.000	0.000
186	A	558	ASN	0	0.002	0.011	2.260	-10.961	-8.825	1.497	-1.403	-2.231	-0.007
187	A	559	ASN	0	-0.002	0.018	2.418	-11.705	-9.944	2.701	-2.084	-2.378	-0.022
188	A	560	ILE	0	-0.014	-0.007	4.594	2.713	2.891	-0.001	-0.010	-0.166	0.000
189	A	561	LEU	0	0.007	0.011	7.074	0.008	0.008	0.000	0.000	0.000	0.000
190	A	562	ILE	0	-0.014	-0.009	10.344	0.994	0.994	0.000	0.000	0.000	0.000
191	A	563	VAL	0	0.032	0.010	12.581	0.632	0.632	0.000	0.000	0.000	0.000
192	A	564	ALA	0	0.018	-0.018	16.179	0.479	0.479	0.000	0.000	0.000	0.000
193	A	565	HIS	0	-0.003	-0.003	18.334	0.717	0.717	0.000	0.000	0.000	0.000
194	A	566	ALA	0	0.010	0.011	19.280	-0.646	-0.646	0.000	0.000	0.000	0.000
195	A	567	SER	0	-0.010	-0.015	20.186	-0.603	-0.603	0.000	0.000	0.000	0.000
196	A	568	SER	0	0.021	-0.015	16.213	-0.044	-0.044	0.000	0.000	0.000	0.000
197	A	569	LEU	0	0.002	0.019	14.827	-1.102	-1.102	0.000	0.000	0.000	0.000
198	A	570	GLU	-1	-0.760	-0.853	14.566	-16.790	-16.790	0.000	0.000	0.000	0.000
199	A	571	ALA	0	-0.022	-0.011	16.236	-0.700	-0.700	0.000	0.000	0.000	0.000
200	A	572	CYS	0	-0.022	-0.024	12.282	0.081	0.081	0.000	0.000	0.000	0.000
201	A	573	THR	0	0.032	0.009	10.474	-1.730	-1.730	0.000	0.000	0.000	0.000
202	A	574	CYS	0	0.014	0.040	12.551	-0.571	-0.571	0.000	0.000	0.000	0.000
203	A	575	GLN	0	0.003	-0.015	13.746	-0.628	-0.628	0.000	0.000	0.000	0.000
204	A	576	LEU	0	-0.007	0.016	6.358	0.093	0.093	0.000	0.000	0.000	0.000
205	A	577	GLN	0	0.060	0.033	8.973	-2.848	-2.848	0.000	0.000	0.000	0.000
206	A	578	GLY	0	-0.025	0.007	11.334	0.889	0.889	0.000	0.000	0.000	0.000
207	A	579	LEU	0	0.000	0.008	13.141	1.823	1.823	0.000	0.000	0.000	0.000
208	A	580	SER	0	-0.006	0.000	16.355	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	581	PRO	0	0.023	0.001	18.556	0.217	0.217	0.000	0.000	0.000	0.000
210	A	582	GLN	0	0.049	0.039	20.638	1.249	1.249	0.000	0.000	0.000	0.000
211	A	583	ASN	0	0.036	0.031	23.997	-0.111	-0.111	0.000	0.000	0.000	0.000
212	A	584	SER	0	0.031	-0.015	26.796	-0.086	-0.086	0.000	0.000	0.000	0.000
213	A	585	LYS	1	0.935	0.973	28.001	9.390	9.390	0.000	0.000	0.000	0.000
214	A	586	ASP	-1	-0.792	-0.891	27.123	-10.973	-10.973	0.000	0.000	0.000	0.000
215	A	587	PHE	0	0.013	0.021	20.483	0.122	0.122	0.000	0.000	0.000	0.000
216	A	588	VAL	0	-0.013	-0.019	25.257	-0.095	-0.095	0.000	0.000	0.000	0.000
217	A	589	GLN	0	-0.037	-0.007	27.657	-0.052	-0.052	0.000	0.000	0.000	0.000
218	A	590	MET	0	0.028	0.062	21.247	0.195	0.195	0.000	0.000	0.000	0.000
219	A	591	VAL	0	0.056	0.017	22.855	-0.096	-0.096	0.000	0.000	0.000	0.000
220	A	592	ARG	1	0.853	0.917	24.553	10.070	10.070	0.000	0.000	0.000	0.000
221	A	593	LYS	1	0.919	0.970	25.142	11.592	11.592	0.000	0.000	0.000	0.000
222	A	594	ILE	0	-0.004	0.023	20.194	-0.097	-0.097	0.000	0.000	0.000	0.000
223	A	595	PRO	0	0.070	0.049	22.227	0.345	0.345	0.000	0.000	0.000	0.000
224	A	596	TYR	0	-0.004	-0.026	22.623	-0.530	-0.530	0.000	0.000	0.000	0.000
225	A	597	LEU	0	0.013	0.010	18.934	0.159	0.159	0.000	0.000	0.000	0.000
226	A	598	GLY	0	-0.015	0.026	19.163	-0.440	-0.440	0.000	0.000	0.000	0.000
227	A	599	PHE	0	0.046	0.007	11.649	-0.387	-0.387	0.000	0.000	0.000	0.000
228	A	600	CYS	0	-0.012	-0.002	13.281	0.237	0.237	0.000	0.000	0.000	0.000
229	A	601	SER	0	-0.001	-0.015	8.204	-1.580	-1.580	0.000	0.000	0.000	0.000
230	A	602	CYS	0	-0.019	0.007	7.886	1.017	1.017	0.000	0.000	0.000	0.000
231	A	603	GLU	-1	-0.812	-0.918	4.552	-34.994	-34.747	-0.001	-0.054	-0.192	0.000
232	A	604	GLU	-1	-0.835	-0.913	1.538	-113.838	-136.842	48.994	-15.489	-10.501	-0.123
233	A	605	LEU	0	0.038	0.025	2.823	-5.718	-3.800	0.190	-1.085	-1.024	-0.012
234	A	606	GLY	0	-0.022	0.002	5.452	2.034	2.034	0.000	0.000	0.000	0.000
235	A	607	GLU	-1	-0.927	-0.962	6.187	-19.809	-19.809	0.000	0.000	0.000	0.000
236	A	608	THR	0	-0.022	-0.018	8.217	0.611	0.611	0.000	0.000	0.000	0.000
237	A	609	GLY	0	-0.027	0.012	4.369	0.635	0.695	-0.001	-0.007	-0.052	0.000
238	A	610	ILE	0	-0.032	-0.002	5.221	-3.896	-3.896	0.000	0.000	0.000	0.000
239	A	611	TRP	0	-0.060	-0.052	2.678	-5.322	-2.884	1.520	-0.975	-2.983	0.001
240	A	612	GLN	0	-0.027	-0.016	7.532	5.152	5.152	0.000	0.000	0.000	0.000
241	A	613	LEU	0	-0.040	-0.024	8.879	-1.544	-1.544	0.000	0.000	0.000	0.000
242	A	614	THR	0	0.007	0.026	7.873	2.000	2.000	0.000	0.000	0.000	0.000
243	A	615	ASP	-1	-0.871	-0.928	11.161	-16.964	-16.964	0.000	0.000	0.000	0.000
244	A	616	PRO	0	-0.077	-0.038	10.869	-1.441	-1.441	0.000	0.000	0.000	0.000
245	A	617	PRO	0	0.004	0.030	9.866	0.962	0.962	0.000	0.000	0.000	0.000
246	A	618	ILE	0	0.015	0.018	12.181	1.070	1.070	0.000	0.000	0.000	0.000
247	A	619	LEU	0	0.057	0.023	15.700	-0.207	-0.207	0.000	0.000	0.000	0.000
248	A	620	PRO	0	0.007	0.006	18.899	-0.180	-0.180	0.000	0.000	0.000	0.000
249	A	621	LEU	0	0.010	0.018	20.795	0.489	0.489	0.000	0.000	0.000	0.000
250	A	622	THR	0	0.015	0.004	23.413	-0.065	-0.065	0.000	0.000	0.000	0.000
251	A	623	HIS	0	-0.010	-0.009	26.846	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	624	GLY	0	0.046	0.037	30.158	-0.088	-0.088	0.000	0.000	0.000	0.000
253	A	625	PRO	0	-0.003	0.009	33.362	-0.125	-0.125	0.000	0.000	0.000	0.000
254	A	626	THR	0	0.015	-0.003	35.649	0.158	0.158	0.000	0.000	0.000	0.000
255	A	627	GLY	0	-0.004	0.000	38.360	-0.057	-0.057	0.000	0.000	0.000	0.000
256	A	628	GLY	0	0.004	0.001	40.856	0.064	0.064	0.000	0.000	0.000	0.000
257	A	629	PHE	0	0.029	0.011	43.367	0.081	0.081	0.000	0.000	0.000	0.000
258	A	630	ASN	0	0.013	0.018	46.481	0.038	0.038	0.000	0.000	0.000	0.000
259	A	631	TRP	0	0.061	0.003	49.718	0.116	0.116	0.000	0.000	0.000	0.000
260	A	632	ARG	1	0.939	0.971	51.945	5.675	5.675	0.000	0.000	0.000	0.000
261	A	633	GLU	-1	-0.926	-0.962	51.462	-6.021	-6.021	0.000	0.000	0.000	0.000
262	A	634	THR	0	-0.041	0.001	50.853	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	635	LEU	0	-0.038	-0.033	52.516	0.020	0.020	0.000	0.000	0.000	0.000
264	A	636	LEU	-1	-0.954	-0.936	55.657	-5.219	-5.219	0.000	0.000	0.000	0.000
265	A	700	SO4	-2	-1.551	-1.672	24.015	-24.503	-24.503	0.000	0.000	0.000	0.000
266	A	2	HOH	0	0.021	0.009	23.748	-0.222	-0.222	0.000	0.000	0.000	0.000
267	A	3	HOH	0	-0.016	-0.018	27.844	-0.165	-0.165	0.000	0.000	0.000	0.000
268	A	7	HOH	0	-0.033	-0.019	12.532	-0.511	-0.511	0.000	0.000	0.000	0.000
269	A	8	HOH	0	0.003	-0.007	26.962	0.052	0.052	0.000	0.000	0.000	0.000
270	A	10	HOH	0	-0.022	-0.016	21.211	-0.101	-0.101	0.000	0.000	0.000	0.000
271	A	11	HOH	0	0.008	-0.014	19.377	-0.336	-0.336	0.000	0.000	0.000	0.000
272	A	13	HOH	0	-0.028	-0.025	25.244	-0.184	-0.184	0.000	0.000	0.000	0.000
273	A	17	HOH	0	-0.007	-0.011	20.286	-0.187	-0.187	0.000	0.000	0.000	0.000
274	A	19	HOH	0	-0.010	-0.011	33.516	-0.043	-0.043	0.000	0.000	0.000	0.000
275	A	21	HOH	0	-0.040	-0.040	17.540	-0.142	-0.142	0.000	0.000	0.000	0.000
276	A	25	HOH	0	-0.041	-0.027	21.695	0.097	0.097	0.000	0.000	0.000	0.000
277	A	29	HOH	0	0.020	0.011	8.305	-1.536	-1.536	0.000	0.000	0.000	0.000
278	A	31	HOH	0	0.003	-0.005	15.523	-0.410	-0.410	0.000	0.000	0.000	0.000
279	A	34	HOH	0	0.010	0.014	18.827	-0.412	-0.412	0.000	0.000	0.000	0.000
280	A	35	HOH	0	-0.032	-0.018	26.963	0.081	0.081	0.000	0.000	0.000	0.000
281	A	40	HOH	0	0.003	-0.003	42.501	-0.060	-0.060	0.000	0.000	0.000	0.000
282	A	42	HOH	0	0.000	-0.007	20.968	-0.101	-0.101	0.000	0.000	0.000	0.000
283	A	43	HOH	0	-0.030	-0.020	16.165	-0.495	-0.495	0.000	0.000	0.000	0.000
284	A	48	HOH	0	0.017	0.017	28.068	0.188	0.188	0.000	0.000	0.000	0.000
285	A	55	HOH	0	-0.008	-0.004	26.738	-0.052	-0.052	0.000	0.000	0.000	0.000
286	A	58	HOH	0	-0.019	-0.024	42.710	0.026	0.026	0.000	0.000	0.000	0.000
287	A	59	HOH	0	-0.049	-0.030	16.804	0.352	0.352	0.000	0.000	0.000	0.000
288	A	60	HOH	0	-0.033	-0.019	21.571	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	66	HOH	0	-0.023	-0.033	27.974	-0.028	-0.028	0.000	0.000	0.000	0.000
290	A	68	HOH	0	-0.020	-0.026	19.340	0.320	0.320	0.000	0.000	0.000	0.000
291	A	69	HOH	0	-0.015	-0.008	28.927	-0.101	-0.101	0.000	0.000	0.000	0.000
292	A	73	HOH	0	-0.003	-0.014	26.426	0.099	0.099	0.000	0.000	0.000	0.000
293	A	74	HOH	0	0.033	0.012	24.286	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	78	HOH	0	0.031	0.020	40.632	-0.043	-0.043	0.000	0.000	0.000	0.000
295	A	83	HOH	0	0.009	-0.007	14.972	-0.074	-0.074	0.000	0.000	0.000	0.000
296	A	85	HOH	0	-0.017	-0.014	13.955	-0.495	-0.495	0.000	0.000	0.000	0.000
297	A	88	HOH	0	-0.030	-0.023	48.220	0.066	0.066	0.000	0.000	0.000	0.000
298	A	91	HOH	0	-0.011	-0.012	36.940	0.069	0.069	0.000	0.000	0.000	0.000
299	A	94	HOH	0	-0.039	-0.024	23.998	-0.137	-0.137	0.000	0.000	0.000	0.000
300	A	96	HOH	0	-0.027	-0.018	42.630	0.027	0.027	0.000	0.000	0.000	0.000
301	A	98	HOH	0	-0.042	-0.038	22.412	-0.287	-0.287	0.000	0.000	0.000	0.000
302	A	99	HOH	0	0.026	0.018	26.459	-0.064	-0.064	0.000	0.000	0.000	0.000
303	A	103	HOH	0	-0.053	-0.038	25.481	0.166	0.166	0.000	0.000	0.000	0.000
304	A	111	HOH	0	-0.048	-0.037	25.750	-0.061	-0.061	0.000	0.000	0.000	0.000
305	A	113	HOH	0	-0.002	-0.001	43.181	-0.038	-0.038	0.000	0.000	0.000	0.000
306	A	119	HOH	0	0.026	0.020	28.103	-0.159	-0.159	0.000	0.000	0.000	0.000
307	A	122	HOH	0	0.018	-0.002	36.510	-0.118	-0.118	0.000	0.000	0.000	0.000
308	A	125	HOH	0	-0.040	-0.029	29.383	0.081	0.081	0.000	0.000	0.000	0.000
309	A	129	HOH	0	-0.042	-0.028	36.454	-0.034	-0.034	0.000	0.000	0.000	0.000
310	A	130	HOH	0	0.005	-0.005	16.654	0.062	0.062	0.000	0.000	0.000	0.000
311	A	133	HOH	0	0.016	-0.005	30.169	0.078	0.078	0.000	0.000	0.000	0.000
312	A	135	HOH	0	-0.057	-0.044	20.463	0.211	0.211	0.000	0.000	0.000	0.000
313	A	142	HOH	0	-0.002	-0.002	34.511	0.057	0.057	0.000	0.000	0.000	0.000
314	A	144	HOH	0	-0.020	-0.020	21.703	0.168	0.168	0.000	0.000	0.000	0.000
315	A	146	HOH	0	-0.045	-0.038	19.656	0.307	0.307	0.000	0.000	0.000	0.000
316	A	150	HOH	0	-0.029	-0.026	13.340	0.235	0.235	0.000	0.000	0.000	0.000
317	A	153	HOH	0	-0.021	-0.011	20.300	0.112	0.112	0.000	0.000	0.000	0.000
318	A	154	HOH	0	0.007	0.008	31.005	-0.112	-0.112	0.000	0.000	0.000	0.000
319	A	155	HOH	0	0.018	0.016	17.862	0.105	0.105	0.000	0.000	0.000	0.000
320	A	156	HOH	0	0.012	0.000	49.157	-0.039	-0.039	0.000	0.000	0.000	0.000
321	A	157	HOH	0	-0.060	-0.046	47.454	0.055	0.055	0.000	0.000	0.000	0.000
322	A	161	HOH	0	-0.046	-0.041	23.978	0.061	0.061	0.000	0.000	0.000	0.000
323	A	165	HOH	0	-0.023	-0.027	29.888	-0.129	-0.129	0.000	0.000	0.000	0.000
324	A	166	HOH	0	0.004	-0.001	33.689	-0.097	-0.097	0.000	0.000	0.000	0.000
325	A	167	HOH	0	-0.020	-0.017	23.523	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	170	HOH	0	0.000	0.000	15.774	0.497	0.497	0.000	0.000	0.000	0.000
327	A	172	HOH	0	-0.041	-0.021	7.469	0.675	0.675	0.000	0.000	0.000	0.000
328	A	174	HOH	0	-0.002	0.003	21.287	0.063	0.063	0.000	0.000	0.000	0.000
329	A	175	HOH	0	0.009	0.001	31.917	0.089	0.089	0.000	0.000	0.000	0.000
330	A	178	HOH	0	0.009	-0.001	45.034	0.050	0.050	0.000	0.000	0.000	0.000
331	A	181	HOH	0	0.030	0.017	29.121	-0.164	-0.164	0.000	0.000	0.000	0.000
332	A	182	HOH	0	-0.013	-0.001	31.141	0.085	0.085	0.000	0.000	0.000	0.000
333	A	185	HOH	0	0.045	0.022	27.274	0.050	0.050	0.000	0.000	0.000	0.000
334	A	187	HOH	0	0.047	0.032	29.336	-0.091	-0.091	0.000	0.000	0.000	0.000
335	A	188	HOH	0	0.053	0.045	8.076	-0.156	-0.156	0.000	0.000	0.000	0.000
336	A	191	HOH	0	0.038	0.019	26.787	-0.108	-0.108	0.000	0.000	0.000	0.000
337	A	192	HOH	0	-0.032	-0.013	13.769	0.324	0.324	0.000	0.000	0.000	0.000
338	A	193	HOH	0	0.025	0.021	46.688	-0.055	-0.055	0.000	0.000	0.000	0.000
339	A	194	HOH	0	-0.019	-0.013	33.494	0.120	0.120	0.000	0.000	0.000	0.000
340	A	196	HOH	0	-0.006	-0.010	9.617	0.081	0.081	0.000	0.000	0.000	0.000
341	A	197	HOH	0	0.015	0.014	41.466	0.000	0.000	0.000	0.000	0.000	0.000
342	A	198	HOH	0	0.035	0.034	32.624	-0.143	-0.143	0.000	0.000	0.000	0.000
343	A	199	HOH	0	-0.036	-0.025	30.857	0.083	0.083	0.000	0.000	0.000	0.000
344	A	212	HOH	0	-0.005	-0.004	12.903	0.238	0.238	0.000	0.000	0.000	0.000
345	A	213	HOH	0	-0.005	0.001	23.616	0.180	0.180	0.000	0.000	0.000	0.000
346	A	219	HOH	0	-0.007	-0.006	23.841	-0.180	-0.180	0.000	0.000	0.000	0.000
347	A	224	HOH	0	0.032	0.014	7.732	-0.278	-0.278	0.000	0.000	0.000	0.000
348	A	225	HOH	0	0.003	-0.003	13.094	-0.412	-0.412	0.000	0.000	0.000	0.000
349	A	227	HOH	0	-0.051	-0.040	25.328	-0.058	-0.058	0.000	0.000	0.000	0.000
350	A	234	HOH	0	-0.034	-0.037	33.417	-0.080	-0.080	0.000	0.000	0.000	0.000
351	A	235	HOH	0	-0.013	-0.012	17.015	-0.030	-0.030	0.000	0.000	0.000	0.000
352	A	242	HOH	0	-0.050	-0.029	24.339	-0.057	-0.057	0.000	0.000	0.000	0.000
353	A	243	HOH	0	-0.023	-0.020	27.328	-0.105	-0.105	0.000	0.000	0.000	0.000
354	A	254	HOH	0	-0.007	0.000	31.976	-0.111	-0.111	0.000	0.000	0.000	0.000
355	A	256	HOH	0	-0.013	-0.014	34.265	0.052	0.052	0.000	0.000	0.000	0.000
356	A	257	HOH	0	-0.010	-0.008	31.805	-0.087	-0.087	0.000	0.000	0.000	0.000
357	A	259	HOH	0	-0.053	-0.040	32.110	0.099	0.099	0.000	0.000	0.000	0.000
358	A	260	HOH	0	-0.053	-0.042	35.645	0.085	0.085	0.000	0.000	0.000	0.000
359	A	262	HOH	0	0.003	0.003	38.803	-0.058	-0.058	0.000	0.000	0.000	0.000
360	A	264	HOH	0	-0.056	-0.041	39.660	0.059	0.059	0.000	0.000	0.000	0.000
361	A	266	HOH	0	-0.052	-0.038	20.517	0.033	0.033	0.000	0.000	0.000	0.000
362	A	268	HOH	0	-0.029	-0.022	17.644	-0.086	-0.086	0.000	0.000	0.000	0.000
363	A	269	HOH	0	0.032	0.051	17.414	-0.336	-0.336	0.000	0.000	0.000	0.000
364	A	270	HOH	0	-0.005	-0.006	12.577	0.253	0.253	0.000	0.000	0.000	0.000
365	A	273	HOH	0	-0.046	-0.030	23.478	0.184	0.184	0.000	0.000	0.000	0.000
366	A	274	HOH	0	-0.038	-0.048	20.882	0.124	0.124	0.000	0.000	0.000	0.000
367	A	275	HOH	0	0.004	-0.019	15.171	0.315	0.315	0.000	0.000	0.000	0.000
368	A	276	HOH	0	0.034	0.047	12.905	0.716	0.716	0.000	0.000	0.000	0.000
369	A	277	HOH	0	-0.045	-0.044	33.404	0.066	0.066	0.000	0.000	0.000	0.000
370	A	278	HOH	0	0.026	0.020	30.403	0.021	0.021	0.000	0.000	0.000	0.000
371	A	279	HOH	0	0.034	0.021	31.150	-0.092	-0.092	0.000	0.000	0.000	0.000
372	A	280	HOH	0	-0.026	-0.022	30.176	-0.117	-0.117	0.000	0.000	0.000	0.000
373	A	281	HOH	0	-0.007	-0.005	26.487	-0.081	-0.081	0.000	0.000	0.000	0.000
374	A	283	HOH	0	0.031	0.012	23.832	-0.190	-0.190	0.000	0.000	0.000	0.000
375	A	284	HOH	0	-0.010	-0.010	25.267	0.179	0.179	0.000	0.000	0.000	0.000
376	A	285	HOH	0	-0.040	-0.030	20.071	0.301	0.301	0.000	0.000	0.000	0.000
377	A	287	HOH	0	0.034	0.031	15.007	-0.218	-0.218	0.000	0.000	0.000	0.000
378	A	289	HOH	0	-0.027	-0.010	16.099	-0.254	-0.254	0.000	0.000	0.000	0.000
379	A	290	HOH	0	0.036	0.024	11.190	-0.070	-0.070	0.000	0.000	0.000	0.000
380	A	291	HOH	0	-0.030	-0.021	5.198	-2.886	-2.868	-0.001	0.000	-0.018	0.000
381	A	293	HOH	0	-0.016	-0.001	1.734	-15.851	-24.488	15.040	-3.473	-2.931	-0.038
382	A	294	HOH	0	0.016	0.004	3.124	-6.072	-4.996	0.137	-0.581	-0.632	-0.004
383	A	295	HOH	0	-0.041	-0.025	8.645	0.854	0.854	0.000	0.000	0.000	0.000
384	A	296	HOH	0	-0.034	-0.026	12.344	-0.167	-0.167	0.000	0.000	0.000	0.000
385	A	297	HOH	0	-0.038	-0.027	6.168	-1.379	-1.379	0.000	0.000	0.000	0.000
386	A	298	HOH	0	0.002	0.007	10.145	1.053	1.053	0.000	0.000	0.000	0.000
387	A	299	HOH	0	-0.011	-0.016	1.897	-13.446	-23.026	16.285	-3.447	-3.259	-0.042
388	A	300	HOH	0	0.054	0.046	2.645	-7.927	-6.245	0.232	-1.108	-0.806	-0.010
389	A	301	HOH	0	-0.048	-0.025	24.240	0.238	0.238	0.000	0.000	0.000	0.000
390	A	302	HOH	0	0.033	0.022	28.342	-0.097	-0.097	0.000	0.000	0.000	0.000
391	A	304	HOH	0	-0.040	-0.033	29.372	0.117	0.117	0.000	0.000	0.000	0.000
392	A	305	HOH	0	0.002	-0.010	12.778	-0.108	-0.108	0.000	0.000	0.000	0.000
393	A	306	HOH	0	0.004	-0.004	8.832	-0.946	-0.946	0.000	0.000	0.000	0.000
394	A	307	HOH	0	0.013	0.006	17.976	0.007	0.007	0.000	0.000	0.000	0.000
395	A	637	HOH	0	-0.020	-0.015	41.933	0.020	0.020	0.000	0.000	0.000	0.000
396	A	638	HOH	0	-0.033	-0.023	43.089	-0.054	-0.054	0.000	0.000	0.000	0.000
397	A	639	HOH	0	-0.030	-0.016	42.517	0.065	0.065	0.000	0.000	0.000	0.000
398	A	640	HOH	0	-0.027	-0.022	45.629	0.057	0.057	0.000	0.000	0.000	0.000
399	A	642	HOH	0	0.004	-0.009	37.426	0.035	0.035	0.000	0.000	0.000	0.000
400	A	643	HOH	0	-0.049	-0.030	21.593	-0.159	-0.159	0.000	0.000	0.000	0.000
401	A	646	HOH	0	-0.014	-0.029	6.067	0.579	0.579	0.000	0.000	0.000	0.000
402	A	647	HOH	0	-0.011	-0.010	29.858	-0.087	-0.087	0.000	0.000	0.000	0.000
403	A	648	HOH	0	-0.001	0.003	30.172	-0.040	-0.040	0.000	0.000	0.000	0.000
404	A	649	HOH	0	0.032	0.017	26.418	-0.069	-0.069	0.000	0.000	0.000	0.000
405	A	651	HOH	0	-0.063	-0.052	28.134	0.112	0.112	0.000	0.000	0.000	0.000
406	A	653	HOH	0	-0.041	-0.030	28.198	0.177	0.177	0.000	0.000	0.000	0.000
407	A	655	HOH	0	0.002	0.002	29.830	-0.047	-0.047	0.000	0.000	0.000	0.000
408	A	659	HOH	0	-0.034	-0.029	11.186	-0.027	-0.027	0.000	0.000	0.000	0.000
409	A	660	HOH	0	-0.001	0.000	10.429	-0.257	-0.257	0.000	0.000	0.000	0.000
410	A	665	HOH	0	-0.025	-0.019	56.412	0.002	0.002	0.000	0.000	0.000	0.000
411	A	666	HOH	0	-0.026	-0.018	3.302	-2.012	-1.443	0.041	-0.313	-0.297	-0.002
412	A	668	HOH	0	-0.002	-0.001	40.456	0.049	0.049	0.000	0.000	0.000	0.000
413	A	670	HOH	0	-0.010	-0.014	33.074	0.088	0.088	0.000	0.000	0.000	0.000
414	A	671	HOH	0	-0.046	-0.026	40.887	0.026	0.026	0.000	0.000	0.000	0.000
415	A	674	HOH	0	0.056	0.067	30.201	0.031	0.031	0.000	0.000	0.000	0.000
416	A	675	HOH	0	-0.059	-0.073	30.913	-0.069	-0.069	0.000	0.000	0.000	0.000
417	A	679	HOH	0	-0.037	-0.026	36.156	0.096	0.096	0.000	0.000	0.000	0.000
418	A	680	HOH	0	-0.013	-0.057	26.222	0.079	0.079	0.000	0.000	0.000	0.000
419	A	682	HOH	0	-0.036	-0.027	13.451	-0.285	-0.285	0.000	0.000	0.000	0.000
420	A	683	HOH	0	-0.063	-0.051	6.880	-0.038	-0.038	0.000	0.000	0.000	0.000
421	A	684	HOH	0	-0.021	-0.013	11.419	-0.446	-0.446	0.000	0.000	0.000	0.000
422	A	686	HOH	0	-0.001	-0.030	15.404	-0.383	-0.383	0.000	0.000	0.000	0.000
423	A	688	HOH	0	0.041	0.030	32.117	0.047	0.047	0.000	0.000	0.000	0.000
424	A	690	HOH	0	-0.035	-0.022	30.018	-0.046	-0.046	0.000	0.000	0.000	0.000
425	A	691	HOH	0	-0.044	-0.030	21.681	0.085	0.085	0.000	0.000	0.000	0.000
426	A	693	HOH	0	0.023	0.031	26.393	0.046	0.046	0.000	0.000	0.000	0.000
427	A	694	HOH	0	-0.021	-0.027	22.044	-0.230	-0.230	0.000	0.000	0.000	0.000
428	A	697	HOH	0	-0.058	-0.037	7.040	1.786	1.786	0.000	0.000	0.000	0.000
429	A	699	HOH	0	0.001	-0.003	16.101	0.065	0.065	0.000	0.000	0.000	0.000
430	A	703	HOH	0	-0.005	-0.012	22.894	-0.078	-0.078	0.000	0.000	0.000	0.000
431	A	705	HOH	0	0.006	-0.003	31.831	0.021	0.021	0.000	0.000	0.000	0.000
432	A	707	HOH	0	-0.057	-0.050	13.782	0.547	0.547	0.000	0.000	0.000	0.000
433	A	711	HOH	0	-0.025	-0.016	55.299	-0.024	-0.024	0.000	0.000	0.000	0.000
434	A	714	HOH	0	-0.014	-0.025	9.798	-0.693	-0.693	0.000	0.000	0.000	0.000
435	A	716	HOH	0	0.031	0.020	41.090	-0.020	-0.020	0.000	0.000	0.000	0.000
436	A	717	HOH	0	-0.036	-0.019	41.556	0.068	0.068	0.000	0.000	0.000	0.000
437	A	718	HOH	0	-0.017	-0.012	46.005	0.031	0.031	0.000	0.000	0.000	0.000
438	A	719	HOH	0	-0.025	-0.013	44.851	-0.041	-0.041	0.000	0.000	0.000	0.000
439	A	721	HOH	0	-0.032	-0.026	12.288	-0.017	-0.017	0.000	0.000	0.000	0.000
440	A	723	HOH	0	-0.033	-0.027	5.839	-0.030	-0.030	0.000	0.000	0.000	0.000
441	A	724	HOH	0	-0.020	-0.018	2.810	-3.321	-2.461	0.156	-0.517	-0.500	-0.004
442	A	726	HOH	0	-0.019	-0.011	37.487	-0.027	-0.027	0.000	0.000	0.000	0.000
443	A	727	HOH	0	-0.008	-0.009	39.314	0.083	0.083	0.000	0.000	0.000	0.000
444	A	730	HOH	0	-0.026	-0.019	47.197	-0.033	-0.033	0.000	0.000	0.000	0.000
445	A	731	HOH	0	0.060	0.039	33.793	0.023	0.023	0.000	0.000	0.000	0.000
446	A	733	HOH	0	-0.017	-0.006	32.958	-0.138	-0.138	0.000	0.000	0.000	0.000
447	A	735	HOH	0	-0.055	-0.042	16.894	0.050	0.050	0.000	0.000	0.000	0.000
448	A	736	HOH	0	-0.004	-0.009	7.109	-1.170	-1.170	0.000	0.000	0.000	0.000
449	A	737	HOH	0	-0.038	-0.026	11.549	0.537	0.537	0.000	0.000	0.000	0.000
450	A	742	HOH	0	-0.049	-0.033	17.265	-0.384	-0.384	0.000	0.000	0.000	0.000
451	A	746	HOH	0	0.008	0.003	14.288	-0.650	-0.650	0.000	0.000	0.000	0.000
452	A	747	HOH	0	0.035	0.034	11.610	-0.273	-0.273	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:373:ARG)