FMO DATABASE

FMODB ID: P2L5R

Calculation Name: 3CWR-A-Xray33

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 3CWR

Chain ID: A

ChEMBL ID:

UniProt ID: Q2RWL2

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2365885.754709
FMO2-HF: Nuclear repulsion	2282724.379156
FMO2-HF: Total energy	-83161.375553
FMO2-MP2: Total energy	-83399.894035

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:9:ACE)

Summations of interaction energy for fragment #1(A:9: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.
-0.0040000000000004	0.522	-0.003	-0.309	-0.214	0

Interaction energy analysis for fragmet #1(A:9:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	11	ALA	0	-0.011	-0.007	3.835	0.103	0.629	-0.003	-0.309	-0.214
4	A	12	VAL	0	0.066	0.048	6.829	0.191	0.191	0.000	0.000	0.000
5	A	13	PRO	0	0.057	0.032	8.627	-0.025	-0.025	0.000	0.000	0.000
6	A	14	ASP	-1	-0.724	-0.831	11.537	-0.446	-0.446	0.000	0.000	0.000
7	A	15	ALA	0	-0.011	0.009	14.572	0.022	0.022	0.000	0.000	0.000
8	A	16	VAL	0	0.066	0.039	13.091	0.023	0.023	0.000	0.000	0.000
9	A	17	VAL	0	0.040	0.006	14.777	0.030	0.030	0.000	0.000	0.000
10	A	18	ARG	1	0.938	0.975	17.081	0.234	0.234	0.000	0.000	0.000
11	A	19	GLU	-1	-0.888	-0.950	18.905	-0.135	-0.135	0.000	0.000	0.000
12	A	20	SER	0	-0.036	-0.011	19.368	0.021	0.021	0.000	0.000	0.000
13	A	21	ILE	0	0.014	0.013	20.764	0.016	0.016	0.000	0.000	0.000
14	A	22	VAL	0	0.001	0.008	23.303	0.013	0.013	0.000	0.000	0.000
15	A	23	GLY	0	0.045	0.031	24.520	0.013	0.013	0.000	0.000	0.000
16	A	24	ALA	0	-0.021	-0.018	25.367	0.011	0.011	0.000	0.000	0.000
17	A	25	ALA	0	0.007	0.000	27.047	0.009	0.009	0.000	0.000	0.000
18	A	26	GLN	0	0.042	0.019	29.171	0.007	0.007	0.000	0.000	0.000
19	A	27	ARG	1	0.801	0.874	25.263	0.115	0.115	0.000	0.000	0.000
20	A	28	LEU	0	0.012	-0.004	30.317	0.007	0.007	0.000	0.000	0.000
21	A	29	LEU	0	-0.006	0.001	33.188	0.006	0.006	0.000	0.000	0.000
22	A	30	SER	0	-0.037	-0.063	34.759	0.005	0.005	0.000	0.000	0.000
23	A	31	SER	0	-0.126	-0.029	35.350	0.004	0.004	0.000	0.000	0.000
24	A	32	GLY	0	0.016	-0.013	37.111	0.003	0.003	0.000	0.000	0.000
25	A	33	GLY	0	0.009	0.022	38.390	0.001	0.001	0.000	0.000	0.000
26	A	34	ALA	0	0.036	-0.013	37.155	-0.004	-0.004	0.000	0.000	0.000
27	A	35	ALA	0	-0.025	-0.014	37.017	-0.004	-0.004	0.000	0.000	0.000
28	A	36	ALA	0	0.028	0.053	35.580	-0.002	-0.002	0.000	0.000	0.000
29	A	37	MET	0	-0.058	-0.007	31.699	-0.005	-0.005	0.000	0.000	0.000
30	A	38	THR	0	0.021	0.013	32.998	-0.003	-0.003	0.000	0.000	0.000
31	A	39	MET	0	-0.003	-0.001	27.194	-0.005	-0.005	0.000	0.000	0.000
32	A	40	GLU	-1	-0.942	-0.961	28.077	-0.115	-0.115	0.000	0.000	0.000
33	A	41	GLY	0	0.029	0.009	28.643	-0.005	-0.005	0.000	0.000	0.000
34	A	42	VAL	0	0.038	0.009	25.606	-0.003	-0.003	0.000	0.000	0.000
35	A	43	ALA	0	-0.042	-0.013	24.210	-0.010	-0.010	0.000	0.000	0.000
36	A	44	SER	0	-0.057	-0.025	23.998	-0.013	-0.013	0.000	0.000	0.000
37	A	45	GLU	-1	-0.818	-0.861	25.492	-0.105	-0.105	0.000	0.000	0.000
38	A	46	ALA	0	-0.008	-0.013	21.987	0.001	0.001	0.000	0.000	0.000
39	A	47	GLY	0	-0.005	0.024	21.106	-0.015	-0.015	0.000	0.000	0.000
40	A	48	ILE	0	-0.072	-0.033	18.214	-0.039	-0.039	0.000	0.000	0.000
41	A	49	ALA	0	0.006	-0.012	19.221	0.024	0.024	0.000	0.000	0.000
42	A	50	LYS	1	1.050	1.027	20.876	0.132	0.132	0.000	0.000	0.000
43	A	51	LYS	1	0.946	0.953	16.608	0.356	0.356	0.000	0.000	0.000
44	A	52	THR	0	0.021	0.017	17.044	-0.026	-0.026	0.000	0.000	0.000
45	A	53	LEU	0	0.051	0.047	19.153	-0.004	-0.004	0.000	0.000	0.000
46	A	54	TYR	0	0.026	0.008	22.252	0.007	0.007	0.000	0.000	0.000
47	A	55	ARG	1	0.786	0.892	14.751	0.412	0.412	0.000	0.000	0.000
48	A	56	PHE	0	-0.050	-0.021	16.548	0.001	0.001	0.000	0.000	0.000
49	A	57	ALA	0	0.057	0.034	22.417	0.016	0.016	0.000	0.000	0.000
50	A	58	SER	0	-0.024	-0.030	26.084	-0.007	-0.007	0.000	0.000	0.000
51	A	59	GLY	0	-0.022	-0.030	28.463	0.006	0.006	0.000	0.000	0.000
52	A	60	ARG	1	0.909	0.920	30.586	0.074	0.074	0.000	0.000	0.000
53	A	61	ALA	0	-0.011	0.008	32.592	0.000	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.715	-0.827	28.321	-0.116	-0.116	0.000	0.000	0.000
55	A	63	LEU	0	-0.003	0.000	27.107	-0.005	-0.005	0.000	0.000	0.000
56	A	64	ILE	0	-0.012	0.005	29.398	0.001	0.001	0.000	0.000	0.000
57	A	65	GLY	0	0.021	0.009	30.877	0.003	0.003	0.000	0.000	0.000
58	A	66	LEU	0	-0.044	-0.020	24.185	-0.001	-0.001	0.000	0.000	0.000
59	A	67	LEU	0	-0.021	0.007	27.343	-0.001	-0.001	0.000	0.000	0.000
60	A	68	VAL	0	-0.001	0.029	29.335	0.003	0.003	0.000	0.000	0.000
61	A	69	GLU	-1	-0.788	-0.880	25.685	-0.116	-0.116	0.000	0.000	0.000
62	A	70	SER	0	-0.090	-0.044	26.033	0.004	0.004	0.000	0.000	0.000
63	A	71	TRP	0	-0.005	0.009	27.211	0.006	0.006	0.000	0.000	0.000
64	A	72	ILE	0	0.012	0.008	29.887	0.005	0.005	0.000	0.000	0.000
65	A	73	ALA	0	0.027	0.027	25.550	0.004	0.004	0.000	0.000	0.000
66	A	74	PRO	0	-0.016	-0.015	26.064	0.003	0.003	0.000	0.000	0.000
67	A	75	ILE	0	-0.029	0.005	27.170	0.006	0.006	0.000	0.000	0.000
68	A	76	PHE	0	0.020	-0.013	30.186	0.005	0.005	0.000	0.000	0.000
69	A	77	PRO	0	-0.042	0.000	25.475	0.004	0.004	0.000	0.000	0.000
70	A	78	GLY	0	-0.037	-0.006	27.647	0.006	0.006	0.000	0.000	0.000
71	A	79	PHE	0	0.047	-0.001	29.596	0.002	0.002	0.000	0.000	0.000
72	A	80	GLU	-1	-0.891	-0.929	32.740	-0.002	-0.002	0.000	0.000	0.000
73	A	81	ALA	0	0.042	0.017	34.355	-0.001	-0.001	0.000	0.000	0.000
74	A	82	ASP	-1	-0.912	-0.969	35.988	-0.006	-0.006	0.000	0.000	0.000
75	A	83	PRO	0	-0.040	0.012	38.562	0.002	0.002	0.000	0.000	0.000
76	A	84	GLN	0	-0.034	-0.035	39.613	0.001	0.001	0.000	0.000	0.000
77	A	85	ASP	-1	-0.836	-0.920	42.049	-0.007	-0.007	0.000	0.000	0.000
78	A	86	ALA	0	0.026	0.009	42.253	-0.001	-0.001	0.000	0.000	0.000
79	A	87	ALA	0	0.027	0.012	42.961	-0.002	-0.002	0.000	0.000	0.000
80	A	88	ALA	0	0.032	0.018	43.032	-0.001	-0.001	0.000	0.000	0.000
81	A	89	ALA	0	-0.026	-0.024	38.676	-0.001	-0.001	0.000	0.000	0.000
82	A	90	LEU	0	0.027	0.020	39.336	-0.002	-0.002	0.000	0.000	0.000
83	A	91	GLU	-1	-0.811	-0.888	41.235	-0.015	-0.015	0.000	0.000	0.000
84	A	92	ARG	1	0.961	0.985	37.188	0.010	0.010	0.000	0.000	0.000
85	A	93	ILE	0	0.022	0.030	35.986	-0.002	-0.002	0.000	0.000	0.000
86	A	94	VAL	0	-0.011	-0.015	37.483	-0.003	-0.003	0.000	0.000	0.000
87	A	95	TYR	0	-0.051	-0.026	37.737	-0.002	-0.002	0.000	0.000	0.000
88	A	96	ASP	-1	-0.809	-0.906	34.139	-0.031	-0.031	0.000	0.000	0.000
89	A	97	ILE	0	-0.011	-0.003	35.547	-0.004	-0.004	0.000	0.000	0.000
90	A	98	ALA	0	0.004	-0.007	36.795	-0.003	-0.003	0.000	0.000	0.000
91	A	99	GLN	0	-0.021	-0.013	35.936	-0.003	-0.003	0.000	0.000	0.000
92	A	100	ALA	0	0.012	0.035	33.441	-0.002	-0.002	0.000	0.000	0.000
93	A	101	VAL	0	-0.008	-0.003	34.925	-0.004	-0.004	0.000	0.000	0.000
94	A	102	LEU	0	-0.018	0.004	37.591	0.000	0.000	0.000	0.000	0.000
95	A	103	SER	0	0.082	0.064	35.336	0.002	0.002	0.000	0.000	0.000
96	A	104	ARG	1	0.932	0.947	38.260	0.037	0.037	0.000	0.000	0.000
97	A	105	GLU	-1	-0.828	-0.907	33.780	-0.052	-0.052	0.000	0.000	0.000
98	A	106	ALA	0	0.063	0.043	36.128	-0.002	-0.002	0.000	0.000	0.000
99	A	107	VAL	0	0.013	0.008	37.439	0.000	0.000	0.000	0.000	0.000
100	A	108	SER	0	-0.022	0.000	39.041	0.001	0.001	0.000	0.000	0.000
101	A	109	LEU	0	0.021	0.023	35.170	0.000	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.009	0.014	39.157	0.000	0.000	0.000	0.000	0.000
103	A	111	ARG	1	0.897	0.950	41.857	0.039	0.039	0.000	0.000	0.000
104	A	112	MET	0	-0.035	0.009	39.338	0.000	0.000	0.000	0.000	0.000
105	A	113	LEU	0	0.026	0.022	39.147	0.000	0.000	0.000	0.000	0.000
106	A	114	ALA	0	-0.014	-0.010	43.280	0.001	0.001	0.000	0.000	0.000
107	A	115	SER	0	-0.078	-0.046	46.173	0.003	0.003	0.000	0.000	0.000
108	A	116	ASP	-1	-0.891	-0.947	44.878	-0.048	-0.048	0.000	0.000	0.000
109	A	117	ALA	0	-0.011	-0.023	45.519	-0.002	-0.002	0.000	0.000	0.000
110	A	118	ASP	-1	-0.932	-0.953	43.688	-0.056	-0.056	0.000	0.000	0.000
111	A	119	LEU	0	0.028	0.007	40.100	-0.003	-0.003	0.000	0.000	0.000
112	A	120	ARG	1	0.848	0.936	41.177	0.040	0.040	0.000	0.000	0.000
113	A	121	ASN	0	-0.027	-0.008	42.235	-0.001	-0.001	0.000	0.000	0.000
114	A	122	ARG	0	0.051	0.057	35.717	0.000	0.000	0.000	0.000	0.000
115	A	123	PHE	0	0.019	-0.006	36.275	-0.005	-0.005	0.000	0.000	0.000
116	A	124	LEU	0	0.005	0.019	37.608	-0.002	-0.002	0.000	0.000	0.000
117	A	125	PRO	0	0.006	-0.006	37.665	0.000	0.000	0.000	0.000	0.000
118	A	126	ALA	0	0.047	0.027	33.198	0.000	0.000	0.000	0.000	0.000
119	A	127	TYR	0	0.008	0.003	34.322	-0.001	-0.001	0.000	0.000	0.000
120	A	128	ASN	0	-0.012	0.006	36.317	0.003	0.003	0.000	0.000	0.000
121	A	129	ALA	0	-0.015	0.014	34.576	0.001	0.001	0.000	0.000	0.000
122	A	130	ASN	0	-0.010	-0.033	30.385	-0.003	-0.003	0.000	0.000	0.000
123	A	131	GLY	0	0.064	0.041	32.468	-0.002	-0.002	0.000	0.000	0.000
124	A	132	ILE	0	0.009	0.002	35.131	0.001	0.001	0.000	0.000	0.000
125	A	133	GLU	-1	-0.883	-0.947	37.078	-0.050	-0.050	0.000	0.000	0.000
126	A	134	ARG	1	0.870	0.928	27.529	0.086	0.086	0.000	0.000	0.000
127	A	135	SER	0	0.008	-0.001	34.792	0.002	0.002	0.000	0.000	0.000
128	A	136	ARG	1	0.945	0.984	35.885	0.041	0.041	0.000	0.000	0.000
129	A	137	ARG	1	0.842	0.921	33.709	0.059	0.059	0.000	0.000	0.000
130	A	138	GLU	-1	-0.763	-0.859	31.032	-0.045	-0.045	0.000	0.000	0.000
131	A	139	LEU	0	0.019	0.007	35.559	0.003	0.003	0.000	0.000	0.000
132	A	140	ALA	0	-0.015	-0.003	38.487	0.003	0.003	0.000	0.000	0.000
133	A	141	ARG	1	0.834	0.909	32.565	0.048	0.048	0.000	0.000	0.000
134	A	142	TRP	0	0.044	0.020	36.056	0.002	0.002	0.000	0.000	0.000
135	A	143	LEU	0	-0.007	-0.018	38.499	0.003	0.003	0.000	0.000	0.000
136	A	144	ASP	-1	-0.833	-0.906	41.533	-0.019	-0.019	0.000	0.000	0.000
137	A	145	GLN	0	-0.011	0.003	35.478	0.002	0.002	0.000	0.000	0.000
138	A	146	GLN	0	0.001	0.011	39.084	0.004	0.004	0.000	0.000	0.000
139	A	147	ALA	0	0.003	0.011	43.182	0.002	0.002	0.000	0.000	0.000
140	A	148	SER	0	-0.066	-0.041	43.775	0.001	0.001	0.000	0.000	0.000
141	A	149	ALA	0	-0.050	-0.019	43.201	0.001	0.001	0.000	0.000	0.000
142	A	150	GLY	0	-0.029	-0.010	45.326	0.001	0.001	0.000	0.000	0.000
143	A	151	ARG	1	0.806	0.902	40.319	0.009	0.009	0.000	0.000	0.000
144	A	152	LEU	0	0.001	-0.016	44.149	0.000	0.000	0.000	0.000	0.000
145	A	153	PRO	0	-0.009	0.013	47.534	-0.001	-0.001	0.000	0.000	0.000
146	A	154	LEU	0	0.047	0.026	46.107	0.000	0.000	0.000	0.000	0.000
147	A	155	PRO	0	0.007	0.013	50.787	0.000	0.000	0.000	0.000	0.000
148	A	156	ILE	0	-0.032	-0.015	50.687	0.000	0.000	0.000	0.000	0.000
149	A	157	PRO	0	0.029	0.018	48.436	0.000	0.000	0.000	0.000	0.000
150	A	158	ALA	0	0.091	0.034	43.876	0.000	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.875	-0.924	43.823	-0.029	-0.029	0.000	0.000	0.000
152	A	160	ARG	1	0.808	0.887	44.820	0.024	0.024	0.000	0.000	0.000
153	A	161	VAL	0	0.021	0.014	46.435	0.000	0.000	0.000	0.000	0.000
154	A	162	ALA	0	0.005	-0.002	42.048	0.000	0.000	0.000	0.000	0.000
155	A	163	ASP	-1	-0.928	-0.958	44.127	-0.031	-0.031	0.000	0.000	0.000
156	A	164	LEU	0	0.011	-0.006	45.591	0.000	0.000	0.000	0.000	0.000
157	A	165	LEU	0	0.017	0.025	44.070	0.000	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.023	0.001	40.270	0.000	0.000	0.000	0.000	0.000
159	A	167	SER	0	-0.034	-0.010	44.315	-0.001	-0.001	0.000	0.000	0.000
160	A	168	ALA	0	-0.009	-0.004	47.267	0.000	0.000	0.000	0.000	0.000
161	A	169	VAL	0	0.016	-0.006	44.344	0.000	0.000	0.000	0.000	0.000
162	A	170	ILE	0	0.030	0.005	40.469	0.000	0.000	0.000	0.000	0.000
163	A	171	ALA	0	0.027	0.017	44.664	-0.001	-0.001	0.000	0.000	0.000
164	A	172	GLU	-1	-0.747	-0.842	46.285	-0.024	-0.024	0.000	0.000	0.000
165	A	173	PRO	0	0.021	0.006	45.681	0.000	0.000	0.000	0.000	0.000
166	A	174	LEU	0	0.019	0.022	42.774	-0.001	-0.001	0.000	0.000	0.000
167	A	175	ARG	1	0.785	0.884	45.785	0.024	0.024	0.000	0.000	0.000
168	A	176	GLN	0	-0.001	-0.005	49.288	0.000	0.000	0.000	0.000	0.000
169	A	177	ILE	0	0.007	0.018	43.771	0.000	0.000	0.000	0.000	0.000
170	A	178	THR	0	-0.025	-0.025	46.413	-0.001	-0.001	0.000	0.000	0.000
171	A	179	LEU	0	-0.061	-0.041	47.550	0.000	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.013	0.029	49.546	0.001	0.001	0.000	0.000	0.000
173	A	181	LEU	0	-0.093	-0.041	50.520	0.001	0.001	0.000	0.000	0.000
174	A	182	ARG	1	0.848	0.932	48.505	0.023	0.023	0.000	0.000	0.000
175	A	183	GLU	-1	-0.838	-0.906	45.608	-0.029	-0.029	0.000	0.000	0.000
176	A	184	PRO	0	-0.016	-0.013	41.441	0.000	0.000	0.000	0.000	0.000
177	A	185	LEU	0	0.004	0.044	40.317	0.002	0.002	0.000	0.000	0.000
178	A	186	PRO	0	0.051	0.017	38.117	-0.003	-0.003	0.000	0.000	0.000
179	A	187	ALA	0	-0.022	-0.003	40.880	0.002	0.002	0.000	0.000	0.000
180	A	188	TRP	0	0.001	0.001	44.076	0.002	0.002	0.000	0.000	0.000
181	A	189	ASP	-1	-0.763	-0.862	44.434	-0.018	-0.018	0.000	0.000	0.000
182	A	190	ILE	0	-0.007	0.006	42.329	0.001	0.001	0.000	0.000	0.000
183	A	191	ALA	0	0.047	0.022	43.899	0.000	0.000	0.000	0.000	0.000
184	A	192	PRO	0	-0.004	-0.001	45.318	0.001	0.001	0.000	0.000	0.000
185	A	193	ARG	1	0.895	0.958	47.557	0.022	0.022	0.000	0.000	0.000
186	A	194	VAL	0	-0.057	-0.022	43.129	0.000	0.000	0.000	0.000	0.000
187	A	195	ALA	0	0.014	0.014	46.271	0.000	0.000	0.000	0.000	0.000
188	A	196	ASP	-1	-0.781	-0.878	48.304	-0.013	-0.013	0.000	0.000	0.000
189	A	197	ALA	0	-0.017	-0.007	47.965	0.000	0.000	0.000	0.000	0.000
190	A	198	VAL	0	-0.013	-0.018	45.179	0.000	0.000	0.000	0.000	0.000
191	A	199	ARG	1	0.896	0.952	48.511	0.012	0.012	0.000	0.000	0.000
192	A	200	LEU	0	-0.051	-0.017	51.839	0.001	0.001	0.000	0.000	0.000
193	A	201	ILE	0	-0.061	-0.012	48.161	0.000	0.000	0.000	0.000	0.000
194	A	202	ALA	0	0.011	0.009	48.711	0.001	0.001	0.000	0.000	0.000
195	A	203	NME	0	-0.037	-0.003	50.532	0.001	0.001	0.000	0.000	0.000
196	A	208	SO4	-2	-1.712	-1.821	50.629	-0.039	-0.039	0.000	0.000	0.000
197	A	209	SO4	-2	-1.809	-1.881	50.162	-0.055	-0.055	0.000	0.000	0.000
198	A	210	SO4	-2	-1.663	-1.757	33.080	-0.196	-0.196	0.000	0.000	0.000
199	B	208	SO4	-2	-1.707	-1.788	31.200	-0.124	-0.124	0.000	0.000	0.000
200	A	225	HOH	0	-0.044	-0.043	35.570	0.002	0.002	0.000	0.000	0.000
201	A	229	HOH	0	0.001	-0.013	42.342	0.000	0.000	0.000	0.000	0.000
202	A	230	HOH	0	-0.007	-0.001	38.675	-0.001	-0.001	0.000	0.000	0.000
203	A	231	HOH	0	-0.026	-0.024	37.417	0.000	0.000	0.000	0.000	0.000
204	A	232	HOH	0	-0.021	-0.029	12.935	0.029	0.029	0.000	0.000	0.000
205	A	233	HOH	0	0.034	0.018	22.333	-0.005	-0.005	0.000	0.000	0.000
206	A	234	HOH	0	-0.007	-0.025	48.418	0.000	0.000	0.000	0.000	0.000
207	A	235	HOH	0	0.018	0.011	46.103	0.000	0.000	0.000	0.000	0.000
208	A	236	HOH	0	-0.019	-0.022	39.792	-0.001	-0.001	0.000	0.000	0.000
209	A	237	HOH	0	-0.031	-0.025	48.326	0.000	0.000	0.000	0.000	0.000
210	A	238	HOH	0	0.036	0.023	17.178	0.003	0.003	0.000	0.000	0.000
211	A	239	HOH	0	-0.052	-0.035	33.411	-0.002	-0.002	0.000	0.000	0.000
212	A	240	HOH	0	-0.042	-0.035	45.191	0.000	0.000	0.000	0.000	0.000
213	A	241	HOH	0	0.003	-0.008	36.541	-0.001	-0.001	0.000	0.000	0.000
214	A	243	HOH	0	-0.055	-0.041	32.851	0.002	0.002	0.000	0.000	0.000
215	A	245	HOH	0	-0.046	-0.032	45.590	0.000	0.000	0.000	0.000	0.000
216	A	246	HOH	0	-0.001	-0.003	13.783	0.024	0.024	0.000	0.000	0.000
217	A	247	HOH	0	-0.012	-0.014	41.471	0.000	0.000	0.000	0.000	0.000
218	A	248	HOH	0	-0.005	0.000	28.268	-0.001	-0.001	0.000	0.000	0.000
219	A	249	HOH	0	-0.059	-0.045	53.818	0.000	0.000	0.000	0.000	0.000
220	A	250	HOH	0	-0.026	-0.035	40.810	0.000	0.000	0.000	0.000	0.000
221	A	251	HOH	0	0.003	-0.005	36.313	0.001	0.001	0.000	0.000	0.000
222	A	252	HOH	0	-0.026	-0.053	32.474	-0.002	-0.002	0.000	0.000	0.000
223	A	253	HOH	0	-0.072	-0.047	24.938	-0.004	-0.004	0.000	0.000	0.000
224	A	255	HOH	0	-0.047	-0.036	36.944	0.000	0.000	0.000	0.000	0.000
225	A	260	HOH	0	-0.009	-0.014	15.214	-0.005	-0.005	0.000	0.000	0.000
226	A	261	HOH	0	0.014	-0.004	30.103	0.002	0.002	0.000	0.000	0.000
227	A	263	HOH	0	-0.020	-0.017	27.516	-0.002	-0.002	0.000	0.000	0.000
228	A	266	HOH	0	0.004	-0.008	37.609	0.001	0.001	0.000	0.000	0.000
229	A	267	HOH	0	-0.009	-0.010	34.060	-0.001	-0.001	0.000	0.000	0.000
230	A	268	HOH	0	-0.049	-0.041	36.749	0.002	0.002	0.000	0.000	0.000
231	A	269	HOH	0	-0.026	-0.026	34.384	-0.001	-0.001	0.000	0.000	0.000
232	A	270	HOH	0	-0.013	-0.014	33.121	0.001	0.001	0.000	0.000	0.000
233	A	271	HOH	0	-0.008	-0.004	27.295	-0.006	-0.006	0.000	0.000	0.000
234	A	272	HOH	0	0.004	0.001	43.109	-0.001	-0.001	0.000	0.000	0.000
235	A	274	HOH	0	-0.016	-0.011	41.409	0.000	0.000	0.000	0.000	0.000
236	A	278	HOH	0	-0.033	-0.027	38.596	-0.001	-0.001	0.000	0.000	0.000
237	A	279	HOH	0	0.034	0.022	50.199	0.000	0.000	0.000	0.000	0.000
238	A	280	HOH	0	0.023	0.016	38.320	-0.001	-0.001	0.000	0.000	0.000
239	A	281	HOH	0	-0.029	-0.023	46.904	-0.001	-0.001	0.000	0.000	0.000
240	A	282	HOH	0	-0.028	-0.025	23.697	0.004	0.004	0.000	0.000	0.000
241	A	283	HOH	0	-0.040	-0.027	42.286	0.001	0.001	0.000	0.000	0.000
242	A	286	HOH	0	-0.045	-0.030	34.906	0.000	0.000	0.000	0.000	0.000
243	A	287	HOH	0	-0.080	-0.053	29.829	0.000	0.000	0.000	0.000	0.000
244	A	288	HOH	0	-0.036	-0.032	26.162	0.000	0.000	0.000	0.000	0.000
245	A	289	HOH	0	-0.045	-0.035	26.877	-0.003	-0.003	0.000	0.000	0.000
246	A	290	HOH	0	-0.029	-0.012	48.268	0.000	0.000	0.000	0.000	0.000
247	A	292	HOH	0	-0.050	-0.046	38.172	0.001	0.001	0.000	0.000	0.000
248	A	293	HOH	0	-0.030	-0.024	22.942	0.007	0.007	0.000	0.000	0.000
249	A	295	HOH	0	0.025	0.013	45.917	0.000	0.000	0.000	0.000	0.000
250	A	296	HOH	0	-0.065	-0.053	50.018	0.000	0.000	0.000	0.000	0.000
251	A	297	HOH	0	0.030	0.018	56.733	0.000	0.000	0.000	0.000	0.000
252	A	302	HOH	0	-0.043	-0.028	47.095	0.000	0.000	0.000	0.000	0.000
253	A	303	HOH	0	0.060	0.040	41.588	-0.001	-0.001	0.000	0.000	0.000
254	A	304	HOH	0	0.007	-0.008	33.255	0.001	0.001	0.000	0.000	0.000
255	A	305	HOH	0	-0.011	-0.011	41.686	-0.001	-0.001	0.000	0.000	0.000
256	A	307	HOH	0	0.000	0.000	46.667	0.000	0.000	0.000	0.000	0.000
257	A	308	HOH	0	-0.064	-0.039	11.044	-0.042	-0.042	0.000	0.000	0.000
258	A	309	HOH	0	-0.054	-0.044	47.180	0.000	0.000	0.000	0.000	0.000
259	A	311	HOH	0	-0.048	-0.036	42.190	0.000	0.000	0.000	0.000	0.000
260	A	312	HOH	0	-0.054	-0.032	54.891	0.000	0.000	0.000	0.000	0.000
261	A	315	HOH	0	-0.010	-0.001	30.568	-0.002	-0.002	0.000	0.000	0.000
262	A	317	HOH	0	-0.021	-0.019	24.978	-0.004	-0.004	0.000	0.000	0.000
263	A	319	HOH	0	-0.035	-0.028	23.548	-0.007	-0.007	0.000	0.000	0.000
264	A	320	HOH	0	-0.022	-0.013	51.745	0.000	0.000	0.000	0.000	0.000
265	A	321	HOH	0	-0.036	-0.023	48.231	0.001	0.001	0.000	0.000	0.000
266	A	322	HOH	0	-0.042	-0.027	52.416	0.000	0.000	0.000	0.000	0.000
267	A	323	HOH	0	-0.019	-0.018	30.176	-0.002	-0.002	0.000	0.000	0.000
268	A	326	HOH	0	-0.035	-0.029	33.738	0.002	0.002	0.000	0.000	0.000
269	A	327	HOH	0	-0.027	-0.017	52.944	0.000	0.000	0.000	0.000	0.000
270	A	328	HOH	0	-0.022	-0.011	50.680	0.000	0.000	0.000	0.000	0.000
271	A	329	HOH	0	-0.043	-0.028	55.706	0.000	0.000	0.000	0.000	0.000
272	A	334	HOH	0	0.006	0.010	24.946	0.006	0.006	0.000	0.000	0.000
273	A	337	HOH	0	-0.038	-0.024	36.227	0.001	0.001	0.000	0.000	0.000
274	A	341	HOH	0	-0.053	-0.054	28.134	-0.001	-0.001	0.000	0.000	0.000
275	A	344	HOH	0	-0.040	-0.018	44.039	0.000	0.000	0.000	0.000	0.000
276	A	345	HOH	0	-0.031	-0.027	37.645	-0.002	-0.002	0.000	0.000	0.000
277	A	347	HOH	0	-0.039	-0.024	23.975	0.001	0.001	0.000	0.000	0.000
278	A	348	HOH	0	-0.029	-0.017	53.170	0.000	0.000	0.000	0.000	0.000
279	A	351	HOH	0	-0.033	-0.019	38.115	-0.001	-0.001	0.000	0.000	0.000
280	A	352	HOH	0	-0.027	-0.036	50.458	0.000	0.000	0.000	0.000	0.000
281	A	354	HOH	0	-0.048	-0.029	46.895	0.000	0.000	0.000	0.000	0.000
282	A	357	HOH	0	-0.058	-0.031	52.719	0.000	0.000	0.000	0.000	0.000
283	A	359	HOH	0	0.009	0.006	19.426	0.001	0.001	0.000	0.000	0.000
284	A	361	HOH	0	-0.030	-0.021	39.123	0.000	0.000	0.000	0.000	0.000
285	A	362	HOH	0	-0.060	-0.044	49.697	0.000	0.000	0.000	0.000	0.000
286	A	365	HOH	0	-0.027	-0.013	20.143	-0.011	-0.011	0.000	0.000	0.000
287	A	366	HOH	0	-0.024	-0.019	17.754	-0.003	-0.003	0.000	0.000	0.000
288	A	368	HOH	0	-0.007	-0.014	43.448	-0.001	-0.001	0.000	0.000	0.000
289	A	370	HOH	0	-0.035	-0.037	16.940	0.012	0.012	0.000	0.000	0.000
290	A	371	HOH	0	0.035	0.025	34.583	0.000	0.000	0.000	0.000	0.000
291	A	373	HOH	0	-0.024	-0.021	44.433	0.000	0.000	0.000	0.000	0.000
292	A	375	HOH	0	-0.034	-0.017	50.382	0.000	0.000	0.000	0.000	0.000
293	A	378	HOH	0	-0.046	-0.034	42.266	0.000	0.000	0.000	0.000	0.000
294	A	379	HOH	0	-0.033	-0.026	40.161	0.000	0.000	0.000	0.000	0.000
295	A	380	HOH	0	0.018	0.011	29.975	0.001	0.001	0.000	0.000	0.000
296	A	381	HOH	0	-0.010	-0.012	31.977	0.000	0.000	0.000	0.000	0.000
297	A	382	HOH	0	-0.019	-0.013	45.663	0.001	0.001	0.000	0.000	0.000
298	A	383	HOH	0	0.006	0.011	46.993	0.000	0.000	0.000	0.000	0.000
299	A	385	HOH	0	-0.033	-0.035	44.973	0.000	0.000	0.000	0.000	0.000
300	A	387	HOH	0	-0.012	-0.005	29.563	0.003	0.003	0.000	0.000	0.000
301	A	388	HOH	0	-0.013	-0.024	20.969	0.000	0.000	0.000	0.000	0.000
302	A	390	HOH	0	-0.019	-0.013	42.570	0.000	0.000	0.000	0.000	0.000
303	A	391	HOH	0	0.009	0.000	41.916	-0.001	-0.001	0.000	0.000	0.000
304	A	392	HOH	0	-0.021	-0.013	35.420	0.002	0.002	0.000	0.000	0.000
305	A	393	HOH	0	-0.037	-0.020	34.260	0.001	0.001	0.000	0.000	0.000
306	A	394	HOH	0	0.029	0.020	7.168	-0.293	-0.293	0.000	0.000	0.000
307	A	395	HOH	0	-0.010	0.000	47.234	0.000	0.000	0.000	0.000	0.000
308	A	396	HOH	0	-0.042	-0.040	50.258	0.000	0.000	0.000	0.000	0.000
309	A	397	HOH	0	-0.040	-0.041	7.730	0.024	0.024	0.000	0.000	0.000
310	A	398	HOH	0	-0.004	0.019	23.339	-0.004	-0.004	0.000	0.000	0.000
311	A	399	HOH	0	-0.023	-0.024	31.697	0.002	0.002	0.000	0.000	0.000
312	A	400	HOH	0	-0.007	-0.006	20.252	-0.007	-0.007	0.000	0.000	0.000
313	A	402	HOH	0	0.041	0.057	34.168	-0.001	-0.001	0.000	0.000	0.000
314	B	311	HOH	0	-0.040	-0.066	31.082	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ACE)