FMO DATABASE

FMODB ID: PJ4M9

Calculation Name: 3GPK-A-Xray42

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3GPK

Chain ID: A

ChEMBL ID:

UniProt ID: Q2G9Z0

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	196
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-988202.833369
FMO2-HF: Nuclear repulsion	939579.537016
FMO2-HF: Total energy	-48623.296352
FMO2-MP2: Total energy	-48762.991221

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:206:ACE)

Summations of interaction energy for fragment #1(A:206: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.
7.621	-3.672	13.821	0.481	-3.01	-0.02

Interaction energy analysis for fragmet #1(A:206:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.050

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	208	GLU	-1	-0.772	-0.874	3.652	-1.233	-0.389	-0.019	-0.024	-0.801	-0.003
4	A	209	GLU	-1	-0.864	-0.916	6.460	-0.955	-0.955	0.000	0.000	0.000	0.000
5	A	210	TYR	0	0.011	-0.002	8.317	0.206	0.206	0.000	0.000	0.000	0.000
6	A	211	ARG	1	0.877	0.967	12.984	0.261	0.261	0.000	0.000	0.000	0.000
7	A	212	ILE	0	-0.003	-0.019	14.866	0.027	0.027	0.000	0.000	0.000	0.000
8	A	213	GLY	0	0.014	0.026	18.553	0.009	0.009	0.000	0.000	0.000	0.000
9	A	214	GLU	-1	-0.824	-0.935	22.110	-0.191	-0.191	0.000	0.000	0.000	0.000
10	A	215	ILE	0	-0.023	0.002	23.853	0.009	0.009	0.000	0.000	0.000	0.000
11	A	216	PHE	0	-0.008	-0.004	26.470	0.000	0.000	0.000	0.000	0.000	0.000
12	A	217	LEU	0	-0.030	-0.001	28.135	0.006	0.006	0.000	0.000	0.000	0.000
13	A	218	ALA	0	0.019	0.021	30.953	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	219	ALA	0	-0.021	-0.028	32.323	0.006	0.006	0.000	0.000	0.000	0.000
15	A	220	THR	0	0.029	0.029	33.316	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	221	GLU	-1	-0.776	-0.873	32.293	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	222	GLU	-1	-0.871	-0.930	35.539	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	223	ASN	0	-0.034	-0.019	37.729	0.005	0.005	0.000	0.000	0.000	0.000
19	A	224	LYS	1	0.750	0.879	29.327	0.079	0.079	0.000	0.000	0.000	0.000
20	A	225	PRO	0	0.039	0.015	34.874	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	226	GLN	0	0.007	0.023	36.660	0.003	0.003	0.000	0.000	0.000	0.000
22	A	227	VAL	0	0.008	-0.004	33.067	0.000	0.000	0.000	0.000	0.000	0.000
23	A	228	PHE	0	-0.002	0.010	29.703	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	229	ALA	0	-0.001	0.006	33.573	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	230	ASN	0	0.021	-0.003	35.855	0.003	0.003	0.000	0.000	0.000	0.000
26	A	231	ALA	0	0.065	0.025	30.642	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	232	GLU	-1	-0.770	-0.859	31.641	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	233	LYS	1	0.921	0.973	33.109	0.048	0.048	0.000	0.000	0.000	0.000
29	A	234	ILE	0	0.019	0.016	31.175	0.001	0.001	0.000	0.000	0.000	0.000
30	A	235	VAL	0	0.008	0.005	28.589	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	236	GLU	-1	-0.938	-0.944	30.795	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	237	GLN	0	-0.025	-0.021	33.616	0.001	0.001	0.000	0.000	0.000	0.000
33	A	238	LEU	0	0.007	0.019	28.200	0.000	0.000	0.000	0.000	0.000	0.000
34	A	239	LYS	1	0.887	0.953	26.196	0.084	0.084	0.000	0.000	0.000	0.000
35	A	240	GLN	0	-0.038	0.021	30.633	0.003	0.003	0.000	0.000	0.000	0.000
36	A	241	GLY	0	0.017	0.016	32.399	0.004	0.004	0.000	0.000	0.000	0.000
37	A	242	GLY	0	-0.023	0.005	33.258	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	243	SER	0	-0.056	-0.040	31.324	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	244	PHE	0	0.093	0.030	25.039	0.003	0.003	0.000	0.000	0.000	0.000
40	A	245	VAL	0	0.024	0.015	28.368	0.000	0.000	0.000	0.000	0.000	0.000
41	A	246	ALA	0	-0.025	-0.015	30.113	0.002	0.002	0.000	0.000	0.000	0.000
42	A	247	TYR	0	-0.002	-0.027	31.604	0.004	0.004	0.000	0.000	0.000	0.000
43	A	248	ALA	0	0.006	0.018	28.656	0.002	0.002	0.000	0.000	0.000	0.000
44	A	249	ARG	1	0.871	0.927	30.631	0.099	0.099	0.000	0.000	0.000	0.000
45	A	250	GLN	0	-0.034	0.001	33.289	0.003	0.003	0.000	0.000	0.000	0.000
46	A	251	TYR	0	-0.002	-0.025	33.168	0.005	0.005	0.000	0.000	0.000	0.000
47	A	252	SER	0	-0.016	-0.009	28.234	0.001	0.001	0.000	0.000	0.000	0.000
48	A	253	GLU	-1	-0.737	-0.828	30.994	-0.080	-0.080	0.000	0.000	0.000	0.000
49	A	254	ALA	0	0.030	0.035	26.905	0.001	0.001	0.000	0.000	0.000	0.000
50	A	255	SER	0	-0.002	-0.019	27.401	0.004	0.004	0.000	0.000	0.000	0.000
51	A	256	THR	0	0.026	0.012	24.005	0.010	0.010	0.000	0.000	0.000	0.000
52	A	257	ALA	0	0.031	0.027	27.414	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	258	ALA	0	0.011	0.005	30.204	0.003	0.003	0.000	0.000	0.000	0.000
54	A	259	VAL	0	-0.021	-0.012	26.433	0.008	0.008	0.000	0.000	0.000	0.000
55	A	260	GLY	0	-0.039	-0.021	27.509	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	261	GLY	0	0.020	0.005	26.119	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	262	ASP	-1	-0.838	-0.890	21.628	-0.238	-0.238	0.000	0.000	0.000	0.000
58	A	263	LEU	0	-0.035	-0.003	18.970	0.007	0.007	0.000	0.000	0.000	0.000
59	A	264	GLY	0	0.028	0.010	19.308	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	265	TRP	0	-0.064	-0.062	13.136	-0.054	-0.054	0.000	0.000	0.000	0.000
61	A	266	ILE	0	-0.039	-0.008	13.834	0.009	0.009	0.000	0.000	0.000	0.000
62	A	267	ARG	1	0.961	0.975	8.324	0.970	0.970	0.000	0.000	0.000	0.000
63	A	268	LEU	0	0.048	0.013	9.086	0.162	0.162	0.000	0.000	0.000	0.000
64	A	269	ALA	0	-0.016	-0.001	10.449	0.117	0.117	0.000	0.000	0.000	0.000
65	A	270	GLN	0	0.006	0.006	12.061	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	271	LEU	0	-0.022	0.001	14.583	0.054	0.054	0.000	0.000	0.000	0.000
67	A	272	PRO	0	0.008	0.016	16.107	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	273	THR	0	0.067	-0.013	16.318	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	274	GLU	-1	-0.863	-0.910	17.011	-0.151	-0.151	0.000	0.000	0.000	0.000
70	A	275	LEU	0	0.031	0.016	18.475	0.004	0.004	0.000	0.000	0.000	0.000
71	A	276	ALA	0	0.005	0.017	13.068	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	277	THR	0	-0.027	-0.028	13.658	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	278	THR	0	0.016	0.036	15.126	0.027	0.027	0.000	0.000	0.000	0.000
74	A	279	ALA	0	0.036	0.008	14.339	0.016	0.016	0.000	0.000	0.000	0.000
75	A	280	ALA	0	-0.018	0.004	11.048	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	281	SER	0	0.019	0.009	12.198	0.022	0.022	0.000	0.000	0.000	0.000
77	A	282	MET	0	-0.078	0.002	14.933	0.025	0.025	0.000	0.000	0.000	0.000
78	A	283	GLY	0	0.043	0.049	15.098	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	284	PRO	0	0.020	-0.011	15.619	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	285	GLY	0	0.075	0.038	17.715	0.027	0.027	0.000	0.000	0.000	0.000
81	A	286	GLN	0	-0.030	0.006	20.206	0.025	0.025	0.000	0.000	0.000	0.000
82	A	287	LEU	0	0.007	-0.006	21.441	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	288	ALA	0	-0.011	-0.007	21.042	0.008	0.008	0.000	0.000	0.000	0.000
84	A	289	GLY	0	0.044	0.046	23.056	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	290	PRO	0	-0.025	-0.020	25.418	0.007	0.007	0.000	0.000	0.000	0.000
86	A	291	VAL	0	0.018	0.007	21.589	0.007	0.007	0.000	0.000	0.000	0.000
87	A	292	GLU	-1	-0.848	-0.898	24.904	-0.079	-0.079	0.000	0.000	0.000	0.000
88	A	293	ILE	0	0.003	0.007	22.722	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	294	ARG	1	0.899	0.913	22.356	0.127	0.127	0.000	0.000	0.000	0.000
90	A	295	GLY	0	0.033	0.022	27.341	0.008	0.008	0.000	0.000	0.000	0.000
91	A	296	GLY	0	0.048	0.023	28.669	0.004	0.004	0.000	0.000	0.000	0.000
92	A	297	PHE	0	0.006	0.011	27.419	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	298	SER	0	0.006	-0.011	23.783	0.005	0.005	0.000	0.000	0.000	0.000
94	A	299	ILE	0	-0.043	-0.005	25.279	0.004	0.004	0.000	0.000	0.000	0.000
95	A	300	LEU	0	0.013	-0.003	18.648	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	301	TYR	0	-0.019	-0.011	21.547	0.018	0.018	0.000	0.000	0.000	0.000
97	A	302	LEU	0	-0.021	0.001	14.602	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	303	ILE	0	-0.024	-0.009	18.571	0.022	0.022	0.000	0.000	0.000	0.000
99	A	304	ASP	-1	-0.798	-0.900	16.709	-0.240	-0.240	0.000	0.000	0.000	0.000
100	A	305	LYS	1	0.803	0.889	9.662	0.396	0.396	0.000	0.000	0.000	0.000
101	A	306	ARG	1	0.884	0.961	10.759	0.582	0.582	0.000	0.000	0.000	0.000
102	A	307	GLU	-1	-0.893	-0.960	5.819	-0.583	-0.583	0.000	0.000	0.000	0.000
103	A	308	GLY	0	0.051	0.023	5.833	0.300	0.300	0.000	0.000	0.000	0.000
104	A	309	HIS	0	-0.068	-0.034	2.826	-1.133	-0.915	0.271	-0.333	-0.156	-0.001
105	A	310	HIS	0	-0.550	-0.544	6.499	-0.037	-0.037	0.000	0.000	0.000	0.000
106	A	311	HIS	0	-1.132	-1.132	10.254	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	312	HIS	0	-1.210	-1.240	12.704	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	313	HIS	0	-0.409	-0.589	11.661	0.037	0.037	0.000	0.000	0.000	0.000
109	A	314	HIS	-1	2.985	3.225	10.717	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	600	SO4	-2	-1.748	-1.830	19.563	-0.262	-0.262	0.000	0.000	0.000	0.000
111	A	601	SO4	-2	-1.886	-1.934	19.566	-0.463	-0.463	0.000	0.000	0.000	0.000
112	A	3	HOH	0	-0.044	-0.036	24.236	0.003	0.003	0.000	0.000	0.000	0.000
113	A	4	HOH	0	-0.008	0.000	26.555	0.006	0.006	0.000	0.000	0.000	0.000
114	A	5	HOH	0	0.043	0.033	38.439	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	7	HOH	0	0.011	0.022	36.806	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	8	HOH	0	-0.023	-0.017	35.419	0.000	0.000	0.000	0.000	0.000	0.000
117	A	15	HOH	0	-0.037	-0.026	35.947	0.000	0.000	0.000	0.000	0.000	0.000
118	A	16	HOH	0	-0.047	-0.049	34.768	0.002	0.002	0.000	0.000	0.000	0.000
119	A	18	HOH	0	-0.059	-0.039	36.899	0.001	0.001	0.000	0.000	0.000	0.000
120	A	21	HOH	0	-0.022	-0.018	36.550	0.002	0.002	0.000	0.000	0.000	0.000
121	A	24	HOH	0	-0.039	-0.028	36.602	0.002	0.002	0.000	0.000	0.000	0.000
122	A	30	HOH	0	-0.604	-0.606	9.902	0.023	0.023	0.000	0.000	0.000	0.000
123	A	32	HOH	0	-0.027	-0.019	24.117	0.000	0.000	0.000	0.000	0.000	0.000
124	A	35	HOH	0	-0.005	-0.029	13.998	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	36	HOH	0	-0.042	-0.026	29.407	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	40	HOH	0	-0.062	-0.054	34.715	0.002	0.002	0.000	0.000	0.000	0.000
127	A	43	HOH	0	-0.044	-0.031	19.957	0.002	0.002	0.000	0.000	0.000	0.000
128	A	44	HOH	0	0.003	0.006	23.758	0.004	0.004	0.000	0.000	0.000	0.000
129	A	46	HOH	0	-0.008	-0.012	18.689	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	49	HOH	0	-0.051	-0.032	33.920	0.002	0.002	0.000	0.000	0.000	0.000
131	A	51	HOH	0	0.005	0.001	22.818	0.006	0.006	0.000	0.000	0.000	0.000
132	A	52	HOH	0	-0.065	-0.046	18.013	0.009	0.009	0.000	0.000	0.000	0.000
133	A	53	HOH	0	0.016	0.011	36.065	0.001	0.001	0.000	0.000	0.000	0.000
134	A	54	HOH	0	-0.015	-0.028	12.826	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	55	HOH	0	-0.021	-0.024	37.955	0.000	0.000	0.000	0.000	0.000	0.000
136	A	66	HOH	0	0.005	-0.012	29.137	0.001	0.001	0.000	0.000	0.000	0.000
137	A	68	HOH	0	-0.003	-0.004	7.101	0.245	0.245	0.000	0.000	0.000	0.000
138	A	70	HOH	0	-0.013	-0.014	40.102	0.000	0.000	0.000	0.000	0.000	0.000
139	A	80	HOH	0	-0.030	-0.019	18.922	0.004	0.004	0.000	0.000	0.000	0.000
140	A	82	HOH	0	-0.016	-0.009	11.366	0.029	0.029	0.000	0.000	0.000	0.000
141	A	83	HOH	0	0.007	0.005	31.568	0.001	0.001	0.000	0.000	0.000	0.000
142	A	87	HOH	0	-0.044	-0.023	34.874	0.001	0.001	0.000	0.000	0.000	0.000
143	A	93	HOH	0	-0.053	-0.035	17.056	0.014	0.014	0.000	0.000	0.000	0.000
144	A	95	HOH	0	-0.028	-0.017	32.020	0.000	0.000	0.000	0.000	0.000	0.000
145	A	102	HOH	0	-0.012	-0.029	15.447	0.007	0.007	0.000	0.000	0.000	0.000
146	A	103	HOH	0	-0.004	-0.002	31.841	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	111	HOH	0	-0.040	-0.030	22.601	0.007	0.007	0.000	0.000	0.000	0.000
148	A	113	HOH	0	0.009	-0.007	37.482	0.001	0.001	0.000	0.000	0.000	0.000
149	A	116	HOH	0	-0.009	0.000	7.805	0.099	0.099	0.000	0.000	0.000	0.000
150	A	118	HOH	0	-0.041	-0.024	19.686	0.005	0.005	0.000	0.000	0.000	0.000
151	A	120	HOH	0	0.017	0.013	34.199	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	124	HOH	0	-0.037	-0.035	28.823	0.001	0.001	0.000	0.000	0.000	0.000
153	A	125	HOH	0	-0.012	-0.006	38.031	0.001	0.001	0.000	0.000	0.000	0.000
154	A	127	HOH	0	-0.019	-0.023	14.137	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	131	HOH	0	0.038	0.021	28.502	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	137	HOH	0	-0.026	-0.024	20.925	0.004	0.004	0.000	0.000	0.000	0.000
157	A	138	HOH	0	-0.047	0.008	2.387	8.873	-3.104	11.374	1.925	-1.322	-0.013
158	A	139	HOH	0	-0.055	-0.027	4.388	0.081	0.097	-0.001	-0.003	-0.012	0.000
159	A	140	HOH	0	-0.031	-0.005	12.432	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	141	HOH	0	0.015	0.024	2.102	-0.037	-0.452	2.197	-1.079	-0.704	-0.003
161	A	142	HOH	0	0.011	0.011	21.099	0.003	0.003	0.000	0.000	0.000	0.000
162	A	146	HOH	0	-0.045	-0.040	13.403	0.003	0.003	0.000	0.000	0.000	0.000
163	A	152	HOH	0	0.022	0.018	18.640	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	154	HOH	0	-0.055	-0.067	18.228	0.004	0.004	0.000	0.000	0.000	0.000
165	A	155	HOH	0	-0.063	-0.052	31.447	0.001	0.001	0.000	0.000	0.000	0.000
166	A	157	HOH	0	0.013	0.021	9.996	0.033	0.033	0.000	0.000	0.000	0.000
167	A	158	HOH	0	-0.019	-0.014	39.514	0.001	0.001	0.000	0.000	0.000	0.000
168	A	162	HOH	0	-0.041	-0.024	13.217	0.016	0.016	0.000	0.000	0.000	0.000
169	A	165	HOH	0	0.022	0.013	40.213	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	HOH	0	0.044	0.021	11.236	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	170	HOH	0	0.026	0.019	26.128	0.003	0.003	0.000	0.000	0.000	0.000
172	A	171	HOH	0	0.033	0.021	10.067	0.028	0.028	0.000	0.000	0.000	0.000
173	A	172	HOH	0	-0.054	-0.038	6.410	0.093	0.093	0.000	0.000	0.000	0.000
174	A	177	HOH	0	-0.042	-0.026	26.644	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	179	HOH	0	-0.047	-0.048	8.007	0.102	0.102	0.000	0.000	0.000	0.000
176	A	183	HOH	0	-0.028	-0.022	5.145	0.442	0.463	-0.001	-0.005	-0.015	0.000
177	A	184	HOH	0	0.001	0.014	36.236	0.002	0.002	0.000	0.000	0.000	0.000
178	A	187	HOH	0	0.061	0.036	32.953	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	HOH	0	-0.046	-0.028	33.570	0.002	0.002	0.000	0.000	0.000	0.000
180	A	199	HOH	0	-0.045	-0.039	34.396	0.001	0.001	0.000	0.000	0.000	0.000
181	A	316	HOH	0	-0.028	-0.026	42.619	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	318	HOH	0	-0.030	-0.016	37.017	0.001	0.001	0.000	0.000	0.000	0.000
183	A	319	HOH	0	-0.027	-0.028	17.865	0.007	0.007	0.000	0.000	0.000	0.000
184	A	321	HOH	0	-0.031	-0.033	40.124	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	323	HOH	0	-0.041	-0.033	6.467	0.008	0.008	0.000	0.000	0.000	0.000
186	A	326	HOH	0	-0.053	-0.030	36.657	0.001	0.001	0.000	0.000	0.000	0.000
187	A	328	HOH	0	-0.028	-0.033	38.778	0.001	0.001	0.000	0.000	0.000	0.000
188	A	329	HOH	0	-0.040	-0.038	33.717	0.002	0.002	0.000	0.000	0.000	0.000
189	A	330	HOH	0	0.029	0.027	16.285	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	332	HOH	0	-0.024	-0.019	35.758	0.002	0.002	0.000	0.000	0.000	0.000
191	A	333	HOH	0	-0.031	-0.020	31.214	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	335	HOH	0	-0.046	-0.050	29.601	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	336	HOH	0	-0.017	-0.019	9.558	0.018	0.018	0.000	0.000	0.000	0.000
194	A	344	HOH	0	0.009	0.028	19.237	0.004	0.004	0.000	0.000	0.000	0.000
195	B	11	HOH	0	-0.007	-0.006	13.684	-0.004	-0.004	0.000	0.000	0.000	0.000
196	B	42	HOH	0	-0.039	-0.018	17.596	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:206:ACE)