FMO DATABASE

FMODB ID: XRYG8

Calculation Name: 4EZG-A-Xray34

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 4EZG

Chain ID: A

ChEMBL ID:

UniProt ID:

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	362
LigandResidueName
LigandFragmentNumber	0
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2513818.787266
FMO2-HF: Nuclear repulsion	2429035.067783
FMO2-HF: Total energy	-84783.719483
FMO2-MP2: Total energy	-85027.675398

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:34:ACE)

Summations of interaction energy for fragment #1(A:34: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.
-0.512	0.749	-0.011	-0.479	-0.77	-0.001

Interaction energy analysis for fragmet #1(A:34:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.014

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	36	LEU	0	0.038	0.018	3.797	0.872	1.822	-0.014	-0.397	-0.537	-0.001
4	A	37	LYS	1	0.918	0.962	4.050	-1.083	-0.909	0.001	-0.038	-0.138	0.000
5	A	38	ALA	0	0.102	0.053	3.794	-0.099	0.038	0.002	-0.044	-0.095	0.000
6	A	39	SER	0	0.010	0.020	5.499	0.183	0.183	0.000	0.000	0.000	0.000
7	A	40	GLN	0	-0.009	0.002	8.479	0.136	0.136	0.000	0.000	0.000	0.000
8	A	41	ASP	-1	-0.887	-0.923	7.433	0.325	0.325	0.000	0.000	0.000	0.000
9	A	42	ASN	0	-0.050	-0.053	10.341	-0.087	-0.087	0.000	0.000	0.000	0.000
10	A	43	VAL	0	0.015	0.022	13.288	0.014	0.014	0.000	0.000	0.000	0.000
11	A	44	ASN	0	-0.071	-0.036	15.070	0.018	0.018	0.000	0.000	0.000	0.000
12	A	45	ILE	0	0.010	-0.001	17.721	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	46	PRO	0	0.005	0.015	20.823	0.005	0.005	0.000	0.000	0.000	0.000
14	A	47	ASP	-1	-0.717	-0.850	23.669	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	48	SER	0	0.031	-0.003	25.937	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	49	THR	0	0.014	0.002	27.758	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	50	PHE	0	0.006	0.002	22.268	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	51	LYS	1	0.858	0.922	20.693	0.015	0.015	0.000	0.000	0.000	0.000
19	A	52	ALA	0	-0.013	-0.003	24.709	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	53	TYR	0	0.024	0.007	26.225	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	54	LEU	0	0.025	0.002	21.248	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	55	ASN	0	-0.006	-0.017	23.169	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	56	GLY	0	0.011	0.021	25.011	0.000	0.000	0.000	0.000	0.000	0.000
24	A	57	LEU	0	-0.043	-0.015	24.761	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	58	LEU	0	-0.033	-0.006	20.311	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	59	GLY	0	0.007	0.034	24.058	0.000	0.000	0.000	0.000	0.000	0.000
27	A	60	GLN	0	-0.043	-0.007	20.881	0.004	0.004	0.000	0.000	0.000	0.000
28	A	61	SER	0	0.014	0.005	25.931	0.003	0.003	0.000	0.000	0.000	0.000
29	A	62	SER	0	0.050	-0.017	26.452	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	63	THR	0	-0.014	0.013	26.223	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	64	ALA	0	-0.016	0.020	23.017	0.007	0.007	0.000	0.000	0.000	0.000
32	A	65	ASN	0	0.045	0.015	18.311	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	66	ILE	0	0.030	0.023	17.127	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	67	THR	0	0.003	-0.007	12.841	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	68	GLU	-1	-0.803	-0.898	8.659	-0.453	-0.453	0.000	0.000	0.000	0.000
36	A	69	ALA	0	0.012	0.003	11.979	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	70	GLN	0	0.041	0.034	13.157	0.019	0.019	0.000	0.000	0.000	0.000
38	A	71	MET	0	0.053	0.053	15.263	0.016	0.016	0.000	0.000	0.000	0.000
39	A	72	ASN	0	-0.018	-0.008	13.672	0.032	0.032	0.000	0.000	0.000	0.000
40	A	73	SER	0	-0.098	-0.057	15.818	0.003	0.003	0.000	0.000	0.000	0.000
41	A	74	LEU	0	-0.019	0.006	18.617	0.023	0.023	0.000	0.000	0.000	0.000
42	A	75	THR	0	0.059	0.015	21.141	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	76	TYR	0	-0.062	-0.052	23.901	0.000	0.000	0.000	0.000	0.000	0.000
44	A	77	ILE	0	0.020	0.018	22.250	0.001	0.001	0.000	0.000	0.000	0.000
45	A	78	THR	0	-0.027	-0.020	26.701	0.003	0.003	0.000	0.000	0.000	0.000
46	A	79	LEU	0	-0.025	0.005	26.947	0.003	0.003	0.000	0.000	0.000	0.000
47	A	80	ALA	0	0.036	0.005	31.236	0.001	0.001	0.000	0.000	0.000	0.000
48	A	81	ASN	0	-0.032	-0.007	35.023	0.003	0.003	0.000	0.000	0.000	0.000
49	A	82	ILE	0	0.021	0.023	31.049	0.002	0.002	0.000	0.000	0.000	0.000
50	A	83	ASN	0	-0.011	-0.027	34.184	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	84	VAL	0	-0.023	0.009	27.763	0.001	0.001	0.000	0.000	0.000	0.000
52	A	85	THR	0	-0.020	-0.004	29.798	0.000	0.000	0.000	0.000	0.000	0.000
53	A	86	ASP	-1	-0.740	-0.825	24.501	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	87	LEU	0	0.023	0.006	24.027	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	88	THR	0	-0.040	-0.047	19.344	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	89	GLY	0	0.066	0.013	17.542	0.010	0.010	0.000	0.000	0.000	0.000
57	A	90	ILE	0	-0.049	-0.021	17.613	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	91	GLU	-1	-0.766	-0.867	15.418	-0.123	-0.123	0.000	0.000	0.000	0.000
59	A	92	TYR	0	-0.041	-0.028	10.343	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	93	ALA	0	-0.035	0.000	14.939	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	94	HIS	0	0.035	0.002	11.701	0.063	0.063	0.000	0.000	0.000	0.000
62	A	95	ASN	0	0.021	0.021	16.787	0.005	0.005	0.000	0.000	0.000	0.000
63	A	96	ILE	0	-0.094	-0.005	19.331	0.022	0.022	0.000	0.000	0.000	0.000
64	A	97	LYS	1	0.995	1.007	22.365	0.133	0.133	0.000	0.000	0.000	0.000
65	A	98	ASP	-1	-0.745	-0.766	25.310	-0.080	-0.080	0.000	0.000	0.000	0.000
66	A	99	LEU	0	0.051	0.028	24.866	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	100	THR	0	-0.017	-0.028	27.684	0.007	0.007	0.000	0.000	0.000	0.000
68	A	101	ILE	0	0.003	-0.003	27.757	0.001	0.001	0.000	0.000	0.000	0.000
69	A	102	ASN	0	0.021	0.006	32.117	0.003	0.003	0.000	0.000	0.000	0.000
70	A	103	ASN	0	0.005	0.024	35.710	0.002	0.002	0.000	0.000	0.000	0.000
71	A	104	ILE	0	0.020	0.010	30.061	0.001	0.001	0.000	0.000	0.000	0.000
72	A	105	HIS	0	-0.053	-0.031	33.747	0.002	0.002	0.000	0.000	0.000	0.000
73	A	106	ALA	0	0.041	0.047	29.633	0.003	0.003	0.000	0.000	0.000	0.000
74	A	107	THR	0	-0.029	-0.016	29.915	0.003	0.003	0.000	0.000	0.000	0.000
75	A	108	ASN	0	-0.025	-0.018	27.062	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	109	TYR	0	0.056	0.017	27.260	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	110	ASN	0	0.068	0.020	24.312	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	111	PRO	0	0.006	0.015	20.770	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	112	ILE	0	0.046	0.025	20.661	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	113	SER	0	-0.050	-0.004	21.601	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	114	GLY	0	0.090	0.051	18.716	0.003	0.003	0.000	0.000	0.000	0.000
82	A	115	LEU	0	-0.020	0.027	18.526	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	116	SER	0	0.005	0.020	18.378	0.007	0.007	0.000	0.000	0.000	0.000
84	A	117	ASN	0	0.027	0.011	17.395	0.021	0.021	0.000	0.000	0.000	0.000
85	A	118	LEU	0	-0.018	0.015	21.451	0.010	0.010	0.000	0.000	0.000	0.000
86	A	119	GLU	-1	-0.772	-0.881	24.075	-0.133	-0.133	0.000	0.000	0.000	0.000
87	A	120	ARG	1	0.835	0.917	27.532	0.112	0.112	0.000	0.000	0.000	0.000
88	A	121	LEU	0	0.044	0.027	27.535	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	122	ARG	1	0.815	0.909	30.022	0.081	0.081	0.000	0.000	0.000	0.000
90	A	123	ILE	0	0.027	0.015	29.148	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	124	MET	0	-0.045	0.034	33.333	0.003	0.003	0.000	0.000	0.000	0.000
92	A	125	GLY	0	0.074	0.022	36.357	0.000	0.000	0.000	0.000	0.000	0.000
93	A	126	LYS	1	0.920	0.972	38.589	0.028	0.028	0.000	0.000	0.000	0.000
94	A	127	ASP	-1	-0.774	-0.875	37.179	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	128	VAL	0	0.013	0.015	34.437	0.001	0.001	0.000	0.000	0.000	0.000
96	A	129	THR	0	0.059	0.029	36.910	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	130	SER	0	0.066	-0.014	35.485	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	131	ASP	-1	-0.876	-0.915	33.966	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	132	LYS	1	0.761	0.874	31.956	0.027	0.027	0.000	0.000	0.000	0.000
100	A	133	ILE	0	0.005	0.010	29.895	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	134	PRO	0	0.017	0.039	25.639	0.004	0.004	0.000	0.000	0.000	0.000
102	A	135	ASN	0	0.020	0.014	27.383	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	136	LEU	0	0.024	0.015	26.436	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	137	SER	0	0.003	-0.026	27.016	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	138	GLY	0	0.025	0.035	22.960	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	139	LEU	0	-0.043	-0.008	22.556	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	140	THR	0	-0.017	-0.023	22.375	0.002	0.002	0.000	0.000	0.000	0.000
108	A	141	SER	0	0.036	0.004	23.007	0.006	0.006	0.000	0.000	0.000	0.000
109	A	142	LEU	0	-0.050	0.010	25.739	0.005	0.005	0.000	0.000	0.000	0.000
110	A	143	THR	0	0.023	-0.005	28.238	0.007	0.007	0.000	0.000	0.000	0.000
111	A	144	LEU	0	-0.029	0.002	31.401	0.007	0.007	0.000	0.000	0.000	0.000
112	A	145	LEU	0	0.049	0.020	31.279	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	146	ASP	-1	-0.798	-0.875	33.603	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	147	ILE	0	0.020	-0.002	33.919	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	148	SER	0	0.032	0.016	36.535	0.005	0.005	0.000	0.000	0.000	0.000
116	A	149	HIS	1	0.850	0.927	39.468	0.037	0.037	0.000	0.000	0.000	0.000
117	A	150	SER	0	-0.012	0.011	38.408	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	151	ALA	0	-0.008	0.003	39.707	0.002	0.002	0.000	0.000	0.000	0.000
119	A	152	HIS	0	0.017	0.021	35.169	0.003	0.003	0.000	0.000	0.000	0.000
120	A	153	ASP	-1	-0.775	-0.899	39.870	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	154	ASP	-1	-0.689	-0.838	40.224	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	155	SER	0	-0.049	-0.014	37.252	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	156	ILE	0	-0.007	-0.001	33.821	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	157	LEU	0	-0.002	0.008	35.390	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	158	THR	0	0.001	-0.008	34.083	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	159	LYS	1	0.768	0.881	31.323	0.039	0.039	0.000	0.000	0.000	0.000
127	A	160	ILE	0	0.005	0.001	30.936	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	161	ASN	0	0.084	0.053	33.067	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	162	THR	0	0.022	0.039	30.932	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	163	LEU	0	0.022	0.044	28.393	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	164	PRO	0	0.040	0.025	27.256	0.004	0.004	0.000	0.000	0.000	0.000
132	A	165	LYS	1	0.917	0.945	26.239	0.136	0.136	0.000	0.000	0.000	0.000
133	A	166	VAL	0	-0.035	0.030	31.202	0.002	0.002	0.000	0.000	0.000	0.000
134	A	167	ASN	0	0.023	0.006	33.031	0.007	0.007	0.000	0.000	0.000	0.000
135	A	168	SER	0	-0.030	-0.017	35.827	0.006	0.006	0.000	0.000	0.000	0.000
136	A	169	ILE	0	0.034	0.010	35.608	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	170	ASP	-1	-0.783	-0.856	37.781	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	171	LEU	0	0.006	-0.014	38.119	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	172	SER	0	0.004	0.025	40.866	0.003	0.003	0.000	0.000	0.000	0.000
140	A	173	TYR	0	-0.067	-0.049	42.958	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	174	ASN	0	-0.042	-0.031	40.176	0.001	0.001	0.000	0.000	0.000	0.000
142	A	175	GLY	0	0.033	0.015	44.026	0.000	0.000	0.000	0.000	0.000	0.000
143	A	176	ALA	0	-0.055	-0.026	44.245	0.001	0.001	0.000	0.000	0.000	0.000
144	A	177	ILE	0	0.006	0.022	40.457	0.000	0.000	0.000	0.000	0.000	0.000
145	A	178	THR	0	-0.074	-0.055	44.505	0.001	0.001	0.000	0.000	0.000	0.000
146	A	179	ASP	-1	-0.785	-0.859	44.378	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	180	ILE	0	0.053	0.004	43.453	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	181	MET	0	-0.004	0.022	43.184	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	182	PRO	0	-0.023	-0.024	39.712	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	183	LEU	0	0.020	0.004	37.954	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	184	LYS	1	0.915	0.982	39.701	0.032	0.032	0.000	0.000	0.000	0.000
152	A	185	THR	0	-0.054	-0.044	36.408	0.000	0.000	0.000	0.000	0.000	0.000
153	A	186	LEU	0	-0.055	0.008	34.108	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	187	PRO	0	-0.003	0.019	33.564	0.003	0.003	0.000	0.000	0.000	0.000
155	A	188	GLU	-1	-0.839	-0.914	33.750	-0.072	-0.072	0.000	0.000	0.000	0.000
156	A	189	LEU	0	-0.008	0.025	36.674	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	190	LYS	1	0.937	0.969	38.512	0.066	0.066	0.000	0.000	0.000	0.000
158	A	191	SER	0	-0.017	-0.014	40.370	0.004	0.004	0.000	0.000	0.000	0.000
159	A	192	LEU	0	0.050	0.024	40.563	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	193	ASN	0	0.014	0.007	42.166	0.004	0.004	0.000	0.000	0.000	0.000
161	A	194	ILE	0	0.073	0.025	43.178	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	195	GLN	0	-0.047	-0.026	45.606	0.002	0.002	0.000	0.000	0.000	0.000
163	A	196	PHE	0	-0.021	-0.019	47.052	0.000	0.000	0.000	0.000	0.000	0.000
164	A	197	ASP	-1	-0.766	-0.867	44.598	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	198	GLY	0	0.021	0.014	47.619	0.002	0.002	0.000	0.000	0.000	0.000
166	A	199	VAL	0	-0.019	0.011	46.872	0.001	0.001	0.000	0.000	0.000	0.000
167	A	200	HIS	0	-0.064	0.019	49.779	0.000	0.000	0.000	0.000	0.000	0.000
168	A	201	ASP	-1	-0.822	-0.887	51.214	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	202	TYR	0	-0.006	-0.028	50.426	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	203	ARG	1	0.852	0.928	50.873	0.021	0.021	0.000	0.000	0.000	0.000
171	A	204	GLY	0	0.050	0.025	47.880	0.000	0.000	0.000	0.000	0.000	0.000
172	A	205	ILE	0	-0.017	-0.003	46.989	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	206	GLU	-1	-0.823	-0.906	47.550	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	207	ASP	-1	-0.873	-0.934	45.180	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	208	PHE	0	-0.098	-0.036	42.474	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	209	PRO	0	-0.024	0.010	40.074	0.001	0.001	0.000	0.000	0.000	0.000
177	A	210	LYS	1	0.800	0.883	37.902	0.066	0.066	0.000	0.000	0.000	0.000
178	A	211	LEU	0	0.012	0.035	42.824	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	212	ASN	0	0.012	-0.004	44.313	0.002	0.002	0.000	0.000	0.000	0.000
180	A	213	GLN	0	0.024	0.028	44.384	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	214	LEU	0	0.039	0.032	45.293	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	215	TYR	0	-0.032	0.024	44.643	0.002	0.002	0.000	0.000	0.000	0.000
183	A	216	ALA	0	0.045	0.018	47.520	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	217	PHE	0	-0.052	-0.042	50.110	0.001	0.001	0.000	0.000	0.000	0.000
185	A	218	SER	0	0.045	0.018	51.573	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	219	GLN	0	0.002	0.002	53.468	0.001	0.001	0.000	0.000	0.000	0.000
187	A	220	NME	0	-0.043	0.006	53.971	0.001	0.001	0.000	0.000	0.000	0.000
188	A	301	SO4	-2	-1.745	-1.852	30.461	-0.213	-0.213	0.000	0.000	0.000	0.000
189	A	401	HOH	0	-0.001	-0.013	35.534	0.000	0.000	0.000	0.000	0.000	0.000
190	A	402	HOH	0	-0.016	-0.021	18.598	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	403	HOH	0	-0.012	-0.011	28.254	0.002	0.002	0.000	0.000	0.000	0.000
192	A	404	HOH	0	0.001	0.004	39.816	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	405	HOH	0	0.002	-0.010	41.158	0.001	0.001	0.000	0.000	0.000	0.000
194	A	406	HOH	0	0.004	-0.005	43.301	0.000	0.000	0.000	0.000	0.000	0.000
195	A	407	HOH	0	-0.008	-0.008	18.407	0.001	0.001	0.000	0.000	0.000	0.000
196	A	408	HOH	0	-0.008	-0.004	33.723	0.002	0.002	0.000	0.000	0.000	0.000
197	A	409	HOH	0	-0.051	-0.038	23.624	0.000	0.000	0.000	0.000	0.000	0.000
198	A	410	HOH	0	-0.016	-0.003	34.105	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	411	HOH	0	0.012	0.020	14.914	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	412	HOH	0	0.007	0.001	33.874	0.001	0.001	0.000	0.000	0.000	0.000
201	A	413	HOH	0	-0.023	-0.022	22.831	0.004	0.004	0.000	0.000	0.000	0.000
202	A	414	HOH	0	0.002	-0.011	39.659	0.001	0.001	0.000	0.000	0.000	0.000
203	A	415	HOH	0	-0.016	-0.006	20.189	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	416	HOH	0	0.013	0.004	25.831	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	417	HOH	0	-0.005	0.009	22.898	0.005	0.005	0.000	0.000	0.000	0.000
206	A	418	HOH	0	-0.032	-0.023	35.859	0.001	0.001	0.000	0.000	0.000	0.000
207	A	419	HOH	0	-0.026	-0.019	18.281	0.005	0.005	0.000	0.000	0.000	0.000
208	A	420	HOH	0	-0.007	-0.014	35.379	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	421	HOH	0	-0.021	-0.021	24.174	0.004	0.004	0.000	0.000	0.000	0.000
210	A	422	HOH	0	-0.027	-0.020	16.368	0.014	0.014	0.000	0.000	0.000	0.000
211	A	423	HOH	0	-0.032	-0.033	12.472	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	424	HOH	0	-0.045	-0.023	28.835	0.002	0.002	0.000	0.000	0.000	0.000
213	A	425	HOH	0	-0.034	-0.031	27.291	0.002	0.002	0.000	0.000	0.000	0.000
214	A	426	HOH	0	-0.006	-0.008	38.295	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	427	HOH	0	-0.047	-0.039	27.252	0.003	0.003	0.000	0.000	0.000	0.000
216	A	428	HOH	0	-0.006	-0.004	15.382	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	429	HOH	0	-0.001	-0.038	16.005	0.019	0.019	0.000	0.000	0.000	0.000
218	A	430	HOH	0	-0.027	-0.016	22.655	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	431	HOH	0	0.023	0.007	17.828	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	432	HOH	0	-0.049	-0.045	45.252	0.000	0.000	0.000	0.000	0.000	0.000
221	A	433	HOH	0	-0.045	-0.041	29.072	0.002	0.002	0.000	0.000	0.000	0.000
222	A	434	HOH	0	-0.031	-0.017	40.849	0.001	0.001	0.000	0.000	0.000	0.000
223	A	435	HOH	0	-0.047	-0.028	45.644	0.001	0.001	0.000	0.000	0.000	0.000
224	A	436	HOH	0	0.024	0.023	41.822	0.000	0.000	0.000	0.000	0.000	0.000
225	A	437	HOH	0	0.017	0.012	13.379	0.014	0.014	0.000	0.000	0.000	0.000
226	A	438	HOH	0	-0.047	-0.032	19.503	0.004	0.004	0.000	0.000	0.000	0.000
227	A	439	HOH	0	0.062	0.041	19.550	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	440	HOH	0	0.028	0.027	33.366	0.000	0.000	0.000	0.000	0.000	0.000
229	A	441	HOH	0	-0.031	-0.014	23.647	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	442	HOH	0	-0.021	-0.020	20.129	0.005	0.005	0.000	0.000	0.000	0.000
231	A	443	HOH	0	0.021	0.011	25.035	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	444	HOH	0	-0.036	-0.034	41.278	0.001	0.001	0.000	0.000	0.000	0.000
233	A	445	HOH	0	-0.026	-0.019	16.598	0.004	0.004	0.000	0.000	0.000	0.000
234	A	446	HOH	0	0.019	0.007	49.029	0.000	0.000	0.000	0.000	0.000	0.000
235	A	447	HOH	0	-0.059	-0.051	30.642	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	448	HOH	0	0.002	-0.008	30.314	0.000	0.000	0.000	0.000	0.000	0.000
237	A	449	HOH	0	0.034	0.031	30.741	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	450	HOH	0	-0.016	-0.018	16.825	0.009	0.009	0.000	0.000	0.000	0.000
239	A	451	HOH	0	-0.038	-0.021	24.201	0.001	0.001	0.000	0.000	0.000	0.000
240	A	452	HOH	0	0.017	0.006	17.967	0.010	0.010	0.000	0.000	0.000	0.000
241	A	453	HOH	0	-0.042	-0.030	36.285	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	454	HOH	0	-0.015	-0.014	32.057	0.001	0.001	0.000	0.000	0.000	0.000
243	A	455	HOH	0	-0.032	-0.020	30.352	0.000	0.000	0.000	0.000	0.000	0.000
244	A	456	HOH	0	0.005	0.007	44.451	0.000	0.000	0.000	0.000	0.000	0.000
245	A	458	HOH	0	0.009	0.011	37.019	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	459	HOH	0	-0.048	-0.023	26.407	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	460	HOH	0	0.020	0.005	50.031	0.000	0.000	0.000	0.000	0.000	0.000
248	A	461	HOH	0	-0.038	-0.028	10.814	0.006	0.006	0.000	0.000	0.000	0.000
249	A	462	HOH	0	-0.001	-0.004	20.181	0.004	0.004	0.000	0.000	0.000	0.000
250	A	463	HOH	0	-0.014	-0.017	40.853	0.001	0.001	0.000	0.000	0.000	0.000
251	A	464	HOH	0	0.038	0.042	34.392	0.000	0.000	0.000	0.000	0.000	0.000
252	A	465	HOH	0	-0.060	-0.084	29.959	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	466	HOH	0	-0.041	-0.034	38.121	0.001	0.001	0.000	0.000	0.000	0.000
254	A	467	HOH	0	-0.010	-0.012	36.870	0.001	0.001	0.000	0.000	0.000	0.000
255	A	468	HOH	0	0.005	0.019	51.287	0.000	0.000	0.000	0.000	0.000	0.000
256	A	469	HOH	0	-0.021	-0.009	46.820	0.000	0.000	0.000	0.000	0.000	0.000
257	A	470	HOH	0	-0.022	-0.037	47.212	0.000	0.000	0.000	0.000	0.000	0.000
258	A	471	HOH	0	-0.060	-0.042	47.684	0.001	0.001	0.000	0.000	0.000	0.000
259	A	472	HOH	0	0.032	0.019	27.487	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	473	HOH	0	-0.037	-0.025	16.669	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	474	HOH	0	-0.077	-0.061	36.362	0.001	0.001	0.000	0.000	0.000	0.000
262	A	475	HOH	0	0.015	0.021	15.964	0.003	0.003	0.000	0.000	0.000	0.000
263	A	476	HOH	0	-0.028	-0.020	25.911	0.003	0.003	0.000	0.000	0.000	0.000
264	A	477	HOH	0	-0.034	-0.029	30.667	0.002	0.002	0.000	0.000	0.000	0.000
265	A	478	HOH	0	0.006	0.009	21.680	0.000	0.000	0.000	0.000	0.000	0.000
266	A	479	HOH	0	-0.007	-0.016	35.268	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	480	HOH	0	-0.017	-0.017	19.824	0.002	0.002	0.000	0.000	0.000	0.000
268	A	482	HOH	0	-0.048	-0.038	19.042	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	483	HOH	0	-0.001	-0.019	36.389	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	484	HOH	0	-0.040	-0.033	21.730	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	485	HOH	0	-0.019	-0.012	13.204	-0.022	-0.022	0.000	0.000	0.000	0.000
272	A	486	HOH	0	0.030	0.028	42.935	0.001	0.001	0.000	0.000	0.000	0.000
273	A	487	HOH	0	-0.044	-0.029	31.877	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	488	HOH	0	-0.013	-0.040	35.171	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	489	HOH	0	-0.056	-0.037	28.807	0.000	0.000	0.000	0.000	0.000	0.000
276	A	490	HOH	0	-0.026	-0.029	36.215	0.001	0.001	0.000	0.000	0.000	0.000
277	A	491	HOH	0	-0.050	-0.065	33.543	0.001	0.001	0.000	0.000	0.000	0.000
278	A	492	HOH	0	0.042	0.022	24.835	0.000	0.000	0.000	0.000	0.000	0.000
279	A	493	HOH	0	-0.051	-0.035	16.589	0.008	0.008	0.000	0.000	0.000	0.000
280	A	494	HOH	0	-0.003	0.001	23.999	0.000	0.000	0.000	0.000	0.000	0.000
281	A	495	HOH	0	0.003	-0.009	44.963	0.001	0.001	0.000	0.000	0.000	0.000
282	A	496	HOH	0	-0.002	-0.004	34.361	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	498	HOH	0	-0.062	-0.045	31.509	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	500	HOH	0	0.001	-0.012	48.110	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	501	HOH	0	-0.015	0.003	34.489	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	503	HOH	0	-0.001	-0.006	39.901	0.001	0.001	0.000	0.000	0.000	0.000
287	A	504	HOH	0	0.023	0.020	33.650	0.000	0.000	0.000	0.000	0.000	0.000
288	A	505	HOH	0	-0.044	-0.033	22.484	0.005	0.005	0.000	0.000	0.000	0.000
289	A	507	HOH	0	-0.062	-0.046	39.487	0.001	0.001	0.000	0.000	0.000	0.000
290	A	508	HOH	0	-0.016	-0.008	30.114	0.002	0.002	0.000	0.000	0.000	0.000
291	A	514	HOH	0	0.025	0.027	9.335	0.046	0.046	0.000	0.000	0.000	0.000
292	A	515	HOH	0	-0.014	-0.024	33.282	0.002	0.002	0.000	0.000	0.000	0.000
293	A	516	HOH	0	0.041	0.023	12.160	-0.020	-0.020	0.000	0.000	0.000	0.000
294	A	517	HOH	0	-0.036	-0.027	8.159	-0.117	-0.117	0.000	0.000	0.000	0.000
295	A	519	HOH	0	-0.052	-0.033	47.922	0.001	0.001	0.000	0.000	0.000	0.000
296	A	520	HOH	0	0.040	0.027	29.320	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	521	HOH	0	0.035	0.020	31.402	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	524	HOH	0	0.029	0.032	33.141	0.001	0.001	0.000	0.000	0.000	0.000
299	A	528	HOH	0	0.008	0.001	43.370	0.000	0.000	0.000	0.000	0.000	0.000
300	A	529	HOH	0	-0.022	-0.022	23.720	0.001	0.001	0.000	0.000	0.000	0.000
301	A	531	HOH	0	-0.043	-0.031	40.126	0.000	0.000	0.000	0.000	0.000	0.000
302	A	532	HOH	0	0.022	0.025	30.317	0.003	0.003	0.000	0.000	0.000	0.000
303	A	536	HOH	0	-0.018	-0.006	29.050	0.001	0.001	0.000	0.000	0.000	0.000
304	A	538	HOH	0	0.035	0.026	31.819	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	539	HOH	0	-0.062	-0.051	42.150	0.001	0.001	0.000	0.000	0.000	0.000
306	A	542	HOH	0	-0.059	-0.042	28.893	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	550	HOH	0	0.002	-0.014	28.348	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	551	HOH	0	-0.053	-0.030	39.546	0.000	0.000	0.000	0.000	0.000	0.000
309	A	552	HOH	0	0.005	0.007	21.960	0.001	0.001	0.000	0.000	0.000	0.000
310	A	553	HOH	0	-0.020	-0.014	30.736	0.002	0.002	0.000	0.000	0.000	0.000
311	A	555	HOH	0	-0.007	-0.005	57.421	0.000	0.000	0.000	0.000	0.000	0.000
312	A	557	HOH	0	-0.022	-0.013	18.831	0.000	0.000	0.000	0.000	0.000	0.000
313	A	561	HOH	0	-0.051	-0.034	22.023	0.006	0.006	0.000	0.000	0.000	0.000
314	A	562	HOH	0	0.006	0.010	52.060	0.000	0.000	0.000	0.000	0.000	0.000
315	A	563	HOH	0	-0.024	-0.012	22.369	0.002	0.002	0.000	0.000	0.000	0.000
316	A	564	HOH	0	-0.042	-0.028	13.953	0.008	0.008	0.000	0.000	0.000	0.000
317	A	565	HOH	0	0.017	0.013	15.201	0.011	0.011	0.000	0.000	0.000	0.000
318	A	566	HOH	0	0.027	0.021	37.525	0.001	0.001	0.000	0.000	0.000	0.000
319	A	567	HOH	0	-0.018	-0.014	38.705	0.000	0.000	0.000	0.000	0.000	0.000
320	A	569	HOH	0	-0.071	-0.054	51.030	0.000	0.000	0.000	0.000	0.000	0.000
321	A	570	HOH	0	0.034	0.034	8.774	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	571	HOH	0	-0.039	-0.022	28.459	0.001	0.001	0.000	0.000	0.000	0.000
323	A	572	HOH	0	-0.046	-0.030	21.484	0.002	0.002	0.000	0.000	0.000	0.000
324	A	576	HOH	0	-0.004	0.003	9.783	0.035	0.035	0.000	0.000	0.000	0.000
325	A	579	HOH	0	-0.033	-0.029	43.772	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	580	HOH	0	-0.046	-0.027	38.502	0.001	0.001	0.000	0.000	0.000	0.000
327	A	581	HOH	0	-0.022	-0.010	46.600	0.000	0.000	0.000	0.000	0.000	0.000
328	A	583	HOH	0	-0.047	-0.051	43.094	0.000	0.000	0.000	0.000	0.000	0.000
329	A	589	HOH	0	-0.025	-0.025	35.494	0.000	0.000	0.000	0.000	0.000	0.000
330	A	590	HOH	0	-0.033	-0.014	30.528	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	592	HOH	0	-0.050	-0.041	29.435	0.001	0.001	0.000	0.000	0.000	0.000
332	A	593	HOH	0	-0.032	-0.043	23.114	0.004	0.004	0.000	0.000	0.000	0.000
333	A	596	HOH	0	-0.048	-0.036	43.149	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	597	HOH	0	0.010	0.007	28.538	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	598	HOH	0	-0.002	0.010	34.593	0.001	0.001	0.000	0.000	0.000	0.000
336	A	600	HOH	0	0.010	0.001	55.724	0.000	0.000	0.000	0.000	0.000	0.000
337	A	602	HOH	0	-0.027	-0.015	20.642	0.002	0.002	0.000	0.000	0.000	0.000
338	A	610	HOH	0	-0.068	-0.041	43.318	0.001	0.001	0.000	0.000	0.000	0.000
339	A	611	HOH	0	-0.012	-0.021	51.665	0.000	0.000	0.000	0.000	0.000	0.000
340	A	614	HOH	0	-0.026	-0.035	28.499	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	616	HOH	0	0.015	0.014	17.168	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	617	HOH	0	-0.005	-0.010	32.309	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	621	HOH	0	-0.031	-0.039	29.446	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	622	HOH	0	-0.047	-0.031	26.128	0.002	0.002	0.000	0.000	0.000	0.000
345	A	627	HOH	0	-0.004	-0.012	19.659	0.010	0.010	0.000	0.000	0.000	0.000
346	A	628	HOH	0	0.005	0.013	35.042	0.000	0.000	0.000	0.000	0.000	0.000
347	A	629	HOH	0	-0.020	-0.027	51.537	0.001	0.001	0.000	0.000	0.000	0.000
348	A	631	HOH	0	-0.038	-0.030	44.610	0.000	0.000	0.000	0.000	0.000	0.000
349	A	632	HOH	0	-0.004	0.017	13.346	0.001	0.001	0.000	0.000	0.000	0.000
350	A	636	HOH	0	0.028	-0.036	53.431	0.000	0.000	0.000	0.000	0.000	0.000
351	A	637	HOH	0	-0.009	-0.018	34.419	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	638	HOH	0	-0.078	-0.083	14.185	0.002	0.002	0.000	0.000	0.000	0.000
353	A	639	HOH	0	-0.013	-0.010	50.983	0.000	0.000	0.000	0.000	0.000	0.000
354	A	644	HOH	0	0.035	0.046	31.383	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	647	HOH	0	-0.033	-0.015	24.058	0.003	0.003	0.000	0.000	0.000	0.000
356	A	650	HOH	0	-0.063	-0.051	52.445	0.000	0.000	0.000	0.000	0.000	0.000
357	A	651	HOH	0	-0.004	0.001	46.729	0.000	0.000	0.000	0.000	0.000	0.000
358	B	341	HOH	0	-0.030	-0.020	50.536	0.000	0.000	0.000	0.000	0.000	0.000
359	B	367	HOH	0	-0.032	-0.020	49.360	0.000	0.000	0.000	0.000	0.000	0.000
360	B	375	HOH	0	0.023	0.016	55.164	0.000	0.000	0.000	0.000	0.000	0.000
361	B	410	HOH	0	0.003	0.009	52.136	0.000	0.000	0.000	0.000	0.000	0.000
362	B	434	HOH	0	-0.033	-0.019	57.198	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:ACE)