FMO DATABASE

FMODB ID: X16ZZ

Calculation Name: 4MMG-A-Xray40

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 4MMG

Chain ID: A

ChEMBL ID:

UniProt ID: A0A140

Base Structure: X-ray

Registration Date: 2019-02-15

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	198
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-977529.489561
FMO2-HF: Nuclear repulsion	929849.404761
FMO2-HF: Total energy	-47680.0848
FMO2-MP2: Total energy	-47813.315989

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:ACE)

Summations of interaction energy for fragment #1(A:1: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.
0.478	1.424	-0.013	-0.368	-0.565	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.010

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

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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	GLN	0	0.004	0.017	3.818	0.878	1.824	-0.013	-0.368	-0.565	-0.001
4	A	4	ARG	1	0.883	0.969	6.722	0.426	0.426	0.000	0.000	0.000	0.000
5	A	5	ASH	0	0.025	0.007	10.229	0.130	0.130	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.013	-0.009	12.657	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.789	-0.837	15.934	-0.369	-0.369	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.013	0.001	18.946	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.019	0.026	22.740	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.031	0.001	24.884	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.019	0.001	27.881	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.046	0.003	26.536	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.016	0.003	27.420	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.893	0.955	29.609	0.094	0.094	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.667	-0.790	31.261	-0.089	-0.089	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.005	0.005	29.068	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.888	0.940	32.402	0.084	0.084	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.011	0.014	35.163	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.040	0.014	34.854	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.031	0.035	34.570	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.952	0.992	37.663	0.053	0.053	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.821	0.891	40.177	0.060	0.060	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.016	0.034	41.086	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.875	0.962	37.215	0.058	0.058	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.808	-0.920	37.047	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	26	MET	0	-0.011	-0.011	32.701	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.023	0.025	32.334	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.916	0.981	31.829	0.047	0.047	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.037	0.029	28.757	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.932	0.941	27.881	0.060	0.060	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.026	0.040	26.865	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.042	0.024	26.083	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.004	0.024	24.032	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.005	0.002	22.362	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.031	-0.006	21.695	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.017	-0.008	20.489	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.007	0.004	17.660	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.003	0.013	16.797	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.060	0.030	14.711	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.024	-0.008	17.560	0.015	0.015	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.058	-0.008	17.969	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.018	-0.002	20.504	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.017	0.011	23.021	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.029	0.025	25.539	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.070	0.023	29.013	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.017	-0.004	31.609	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.000	-0.013	28.712	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.970	1.005	31.300	0.052	0.052	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.689	-0.785	25.136	-0.133	-0.133	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.825	0.922	27.642	0.093	0.093	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.022	0.004	25.224	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.017	0.025	26.842	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.030	0.008	27.932	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.069	0.042	30.525	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.013	-0.022	30.577	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.007	0.025	27.460	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.963	0.995	25.814	0.123	0.123	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.002	0.007	22.994	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.007	0.020	22.065	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.795	0.876	21.807	0.158	0.158	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.736	-0.873	25.572	-0.095	-0.095	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.009	0.007	27.453	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	HIS	1	0.803	0.883	29.348	0.075	0.075	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.008	0.001	30.916	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.852	-0.948	33.249	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.032	0.009	36.676	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.706	-0.849	38.737	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	68	TRP	0	-0.079	-0.039	33.204	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.031	0.029	31.167	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.009	-0.001	25.196	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.015	0.020	26.401	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.044	-0.058	21.143	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.897	0.952	18.469	0.256	0.256	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.002	-0.001	15.962	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.024	-0.021	13.915	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.822	-0.911	9.635	-0.481	-0.481	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.921	0.967	7.576	1.318	1.318	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.014	0.021	10.547	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.015	0.027	13.769	0.042	0.042	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.779	0.877	16.863	0.236	0.236	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.009	-0.007	19.749	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	GLH	0	-0.010	-0.026	23.239	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.841	0.890	25.535	0.101	0.101	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.057	-0.038	29.015	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.049	0.012	31.449	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.022	-0.017	35.187	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.031	0.034	36.536	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.034	0.012	37.608	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.001	0.000	37.373	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.077	-0.032	31.656	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.061	-0.029	31.955	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	GLY	-1	-0.800	-0.862	36.266	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	101	SO4	-2	-1.697	-1.787	34.700	-0.144	-0.144	0.000	0.000	0.000	0.000
94	A	102	SO4	-2	-1.631	-1.767	39.723	-0.124	-0.124	0.000	0.000	0.000	0.000
95	A	103	SO4	-2	-1.682	-1.778	24.926	-0.328	-0.328	0.000	0.000	0.000	0.000
96	B	102	SO4	-2	-1.878	-1.921	8.313	-1.826	-1.826	0.000	0.000	0.000	0.000
97	A	201	HOH	0	-0.012	-0.015	38.291	0.001	0.001	0.000	0.000	0.000	0.000
98	A	202	HOH	0	0.042	0.028	37.642	0.000	0.000	0.000	0.000	0.000	0.000
99	A	203	HOH	0	-0.066	-0.047	34.045	0.002	0.002	0.000	0.000	0.000	0.000
100	A	204	HOH	0	-0.002	0.003	33.892	0.000	0.000	0.000	0.000	0.000	0.000
101	A	205	HOH	0	0.012	0.009	21.121	0.003	0.003	0.000	0.000	0.000	0.000
102	A	206	HOH	0	0.028	0.017	32.945	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	207	HOH	0	-0.014	-0.011	22.283	0.000	0.000	0.000	0.000	0.000	0.000
104	A	208	HOH	0	-0.050	-0.032	35.054	0.002	0.002	0.000	0.000	0.000	0.000
105	A	209	HOH	0	-0.024	-0.012	31.516	0.000	0.000	0.000	0.000	0.000	0.000
106	A	210	HOH	0	-0.025	-0.017	26.041	0.002	0.002	0.000	0.000	0.000	0.000
107	A	211	HOH	0	-0.033	-0.028	28.373	0.000	0.000	0.000	0.000	0.000	0.000
108	A	212	HOH	0	-0.029	-0.009	31.384	0.003	0.003	0.000	0.000	0.000	0.000
109	A	213	HOH	0	0.013	-0.002	32.294	0.000	0.000	0.000	0.000	0.000	0.000
110	A	215	HOH	0	-0.014	-0.020	25.599	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	216	HOH	0	-0.041	-0.028	41.875	0.000	0.000	0.000	0.000	0.000	0.000
112	A	217	HOH	0	-0.018	-0.023	27.449	0.002	0.002	0.000	0.000	0.000	0.000
113	A	218	HOH	0	-0.017	-0.011	20.888	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	219	HOH	0	-0.003	0.001	39.041	0.001	0.001	0.000	0.000	0.000	0.000
115	A	221	HOH	0	-0.058	-0.068	34.067	0.002	0.002	0.000	0.000	0.000	0.000
116	A	222	HOH	0	-0.016	-0.008	25.037	0.006	0.006	0.000	0.000	0.000	0.000
117	A	223	HOH	0	-0.006	-0.011	40.914	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	224	HOH	0	-0.030	-0.025	38.974	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	226	HOH	0	0.023	0.014	35.069	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	227	HOH	0	-0.040	-0.029	36.021	0.001	0.001	0.000	0.000	0.000	0.000
121	A	228	HOH	0	-0.036	-0.023	35.733	0.001	0.001	0.000	0.000	0.000	0.000
122	A	230	HOH	0	0.016	0.012	40.607	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	231	HOH	0	0.018	0.014	37.666	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	232	HOH	0	0.058	0.038	20.867	0.007	0.007	0.000	0.000	0.000	0.000
125	A	233	HOH	0	-0.005	-0.009	17.952	0.010	0.010	0.000	0.000	0.000	0.000
126	A	235	HOH	0	-0.003	-0.016	22.430	0.004	0.004	0.000	0.000	0.000	0.000
127	A	236	HOH	0	0.024	0.026	41.273	0.000	0.000	0.000	0.000	0.000	0.000
128	A	237	HOH	0	0.006	0.002	24.904	0.000	0.000	0.000	0.000	0.000	0.000
129	A	238	HOH	0	-0.032	-0.017	44.217	0.000	0.000	0.000	0.000	0.000	0.000
130	A	239	HOH	0	-0.037	-0.023	35.132	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	240	HOH	0	0.005	0.005	23.250	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	241	HOH	0	0.023	0.014	32.736	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	245	HOH	0	0.006	-0.013	37.171	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	246	HOH	0	-0.037	-0.022	36.907	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	249	HOH	0	-0.023	-0.015	27.030	0.001	0.001	0.000	0.000	0.000	0.000
136	A	250	HOH	0	-0.068	-0.046	19.516	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	251	HOH	0	0.005	0.020	39.953	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	252	HOH	0	0.031	0.027	35.574	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	253	HOH	0	-0.055	-0.038	17.432	0.013	0.013	0.000	0.000	0.000	0.000
140	A	254	HOH	0	-0.026	-0.021	26.292	0.000	0.000	0.000	0.000	0.000	0.000
141	A	255	HOH	0	-0.040	-0.024	37.424	0.001	0.001	0.000	0.000	0.000	0.000
142	A	256	HOH	0	-0.029	-0.014	20.522	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	257	HOH	0	-0.018	-0.017	26.919	0.001	0.001	0.000	0.000	0.000	0.000
144	A	258	HOH	0	-0.028	-0.023	30.988	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	261	HOH	0	0.041	0.034	19.405	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	262	HOH	0	-0.053	-0.035	26.687	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	263	HOH	0	0.009	0.009	33.868	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	264	HOH	0	-0.050	-0.035	35.030	0.001	0.001	0.000	0.000	0.000	0.000
149	A	266	HOH	0	-0.028	-0.023	12.662	0.024	0.024	0.000	0.000	0.000	0.000
150	A	267	HOH	0	0.001	-0.040	38.133	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	269	HOH	0	0.039	0.038	14.068	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	272	HOH	0	0.011	-0.006	41.195	0.000	0.000	0.000	0.000	0.000	0.000
153	A	273	HOH	0	-0.024	-0.020	34.365	0.001	0.001	0.000	0.000	0.000	0.000
154	A	274	HOH	0	0.029	0.018	23.217	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	277	HOH	0	0.040	0.014	20.468	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	278	HOH	0	-0.025	-0.022	24.964	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	279	HOH	0	-0.024	-0.012	40.961	0.000	0.000	0.000	0.000	0.000	0.000
158	A	280	HOH	0	-0.033	-0.020	38.984	0.001	0.001	0.000	0.000	0.000	0.000
159	A	281	HOH	0	-0.024	-0.020	30.094	0.004	0.004	0.000	0.000	0.000	0.000
160	A	282	HOH	0	0.011	0.006	22.120	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	283	HOH	0	-0.055	-0.034	40.136	0.000	0.000	0.000	0.000	0.000	0.000
162	A	285	HOH	0	-0.033	-0.028	43.472	0.001	0.001	0.000	0.000	0.000	0.000
163	A	288	HOH	0	-0.021	-0.008	23.121	0.001	0.001	0.000	0.000	0.000	0.000
164	A	289	HOH	0	0.034	0.026	23.556	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	291	HOH	0	-0.026	-0.037	33.979	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	294	HOH	0	-0.026	-0.018	30.126	0.002	0.002	0.000	0.000	0.000	0.000
167	A	295	HOH	0	-0.030	-0.033	23.312	0.005	0.005	0.000	0.000	0.000	0.000
168	A	297	HOH	0	0.033	0.026	20.708	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	298	HOH	0	-0.028	-0.017	30.882	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	299	HOH	0	-0.071	-0.037	38.819	0.000	0.000	0.000	0.000	0.000	0.000
171	A	305	HOH	0	-0.033	-0.038	10.335	0.002	0.002	0.000	0.000	0.000	0.000
172	A	306	HOH	0	-0.040	-0.033	14.512	0.014	0.014	0.000	0.000	0.000	0.000
173	A	307	HOH	0	-0.026	-0.016	17.774	0.002	0.002	0.000	0.000	0.000	0.000
174	A	309	HOH	0	-0.019	-0.013	39.612	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	316	HOH	0	-0.025	-0.011	18.725	0.007	0.007	0.000	0.000	0.000	0.000
176	A	318	HOH	0	0.011	-0.010	30.545	0.000	0.000	0.000	0.000	0.000	0.000
177	A	320	HOH	0	-0.044	-0.024	43.267	0.001	0.001	0.000	0.000	0.000	0.000
178	A	322	HOH	0	-0.037	-0.025	16.595	0.011	0.011	0.000	0.000	0.000	0.000
179	A	323	HOH	0	-0.036	-0.027	14.779	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	326	HOH	0	-0.025	-0.016	8.987	-0.069	-0.069	0.000	0.000	0.000	0.000
181	A	328	HOH	0	-0.025	-0.029	17.552	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	330	HOH	0	-0.019	-0.022	25.064	0.001	0.001	0.000	0.000	0.000	0.000
183	A	331	HOH	0	-0.048	-0.029	40.232	0.000	0.000	0.000	0.000	0.000	0.000
184	A	332	HOH	0	-0.039	-0.029	30.443	0.000	0.000	0.000	0.000	0.000	0.000
185	A	333	HOH	0	0.020	0.013	34.123	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	335	HOH	0	-0.020	-0.015	41.695	0.000	0.000	0.000	0.000	0.000	0.000
187	A	337	HOH	0	-0.005	0.002	40.269	0.000	0.000	0.000	0.000	0.000	0.000
188	A	338	HOH	0	-0.030	-0.026	16.268	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	348	HOH	0	0.018	0.022	32.090	0.003	0.003	0.000	0.000	0.000	0.000
190	A	350	HOH	0	-0.040	-0.032	28.046	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	368	HOH	0	0.030	0.018	8.334	-0.062	-0.062	0.000	0.000	0.000	0.000
192	A	373	HOH	0	0.011	0.016	14.353	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	376	HOH	0	-0.009	-0.009	43.133	0.001	0.001	0.000	0.000	0.000	0.000
194	A	384	HOH	0	-0.033	-0.030	13.553	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	385	HOH	0	-0.049	-0.030	34.622	0.000	0.000	0.000	0.000	0.000	0.000
196	A	390	HOH	0	-0.026	-0.050	32.875	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	233	HOH	0	-0.052	-0.034	8.224	0.029	0.029	0.000	0.000	0.000	0.000
198	B	249	HOH	0	-0.055	-0.050	9.001	0.091	0.091	0.000	0.000	0.000	0.000

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