FMO DATABASE

FMODB ID: P2L3R

Calculation Name: 4GE3-A-Xray34

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 4GE3

Chain ID: A

ChEMBL ID:

UniProt ID: Q10356

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	321
LigandCharge	CSD=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2598949.18925
FMO2-HF: Nuclear repulsion	2514439.317468
FMO2-HF: Total energy	-84509.871782
FMO2-MP2: Total energy	-84751.496557

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:0:ACE)

Summations of interaction energy for fragment #1(A:0: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.
1.146	1.84	-0.01	-0.265	-0.419	0

Interaction energy analysis for fragmet #1(A:0: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 : -0.011

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	2	VAL	0	0.015	0.028	3.834	1.104	1.798	-0.010	-0.265	-0.419
4	A	3	LYS	1	0.902	0.960	6.305	0.276	0.276	0.000	0.000	0.000
5	A	4	VAL	0	0.006	-0.004	9.636	0.158	0.158	0.000	0.000	0.000
6	A	5	CYS	0	0.012	0.019	13.062	0.000	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.074	-0.025	16.380	0.021	0.021	0.000	0.000	0.000
8	A	7	PHE	0	0.017	-0.006	19.493	0.002	0.002	0.000	0.000	0.000
9	A	8	VAL	0	-0.029	-0.019	22.371	0.000	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.036	0.015	25.694	0.004	0.004	0.000	0.000	0.000
11	A	10	ASP	-1	-0.706	-0.815	29.187	-0.066	-0.066	0.000	0.000	0.000
12	A	11	GLY	0	0.041	0.011	32.624	0.004	0.004	0.000	0.000	0.000
13	A	12	THR	0	-0.027	-0.033	26.879	0.001	0.001	0.000	0.000	0.000
14	A	13	ASP	-1	-0.804	-0.898	29.919	-0.076	-0.076	0.000	0.000	0.000
15	A	14	GLU	-1	-0.735	-0.873	28.770	-0.082	-0.082	0.000	0.000	0.000
16	A	15	ILE	0	-0.008	0.011	28.283	-0.011	-0.011	0.000	0.000	0.000
17	A	16	GLH	0	-0.025	-0.077	26.653	-0.010	-0.010	0.000	0.000	0.000
18	A	17	PHE	0	0.007	0.022	22.947	-0.010	-0.010	0.000	0.000	0.000
19	A	18	SER	0	0.018	-0.016	23.269	-0.018	-0.018	0.000	0.000	0.000
20	A	19	ALA	0	0.012	0.020	23.513	-0.014	-0.014	0.000	0.000	0.000
21	A	20	PRO	0	0.017	0.004	19.431	-0.017	-0.017	0.000	0.000	0.000
22	A	21	TRP	0	0.005	0.013	18.633	-0.038	-0.038	0.000	0.000	0.000
23	A	22	GLY	0	0.008	-0.010	19.035	-0.030	-0.030	0.000	0.000	0.000
24	A	23	ILE	0	0.006	0.006	17.378	-0.015	-0.015	0.000	0.000	0.000
25	A	24	PHE	0	0.032	-0.002	12.567	-0.020	-0.020	0.000	0.000	0.000
26	A	25	LYS	1	0.884	0.941	14.645	0.272	0.272	0.000	0.000	0.000
27	A	26	ARG	1	0.883	0.957	16.371	0.162	0.162	0.000	0.000	0.000
28	A	27	ALA	0	0.014	0.024	13.170	0.000	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.940	-0.967	12.402	-0.577	-0.577	0.000	0.000	0.000
30	A	29	ILE	0	-0.046	-0.009	9.244	-0.186	-0.186	0.000	0.000	0.000
31	A	30	PRO	0	-0.005	0.010	8.685	0.178	0.178	0.000	0.000	0.000
32	A	31	ILE	0	0.011	0.007	11.564	0.019	0.019	0.000	0.000	0.000
33	A	32	ASP	-1	-0.744	-0.799	14.607	-0.299	-0.299	0.000	0.000	0.000
34	A	33	SER	0	-0.008	-0.013	17.134	0.015	0.015	0.000	0.000	0.000
35	A	34	VAL	0	-0.007	-0.008	18.592	0.005	0.005	0.000	0.000	0.000
36	A	35	TYR	0	-0.029	-0.042	21.627	0.009	0.009	0.000	0.000	0.000
37	A	36	VAL	0	-0.008	-0.001	25.228	0.004	0.004	0.000	0.000	0.000
38	A	37	GLY	0	0.034	0.009	27.535	0.001	0.001	0.000	0.000	0.000
39	A	38	GLU	-1	-0.946	-0.977	31.066	-0.040	-0.040	0.000	0.000	0.000
40	A	39	ASN	0	0.037	0.035	32.141	-0.001	-0.001	0.000	0.000	0.000
41	A	40	LYS	1	0.922	0.968	31.217	0.039	0.039	0.000	0.000	0.000
42	A	41	ASP	-1	-0.884	-0.916	31.030	-0.065	-0.065	0.000	0.000	0.000
43	A	42	ARG	1	0.869	0.938	24.983	0.106	0.106	0.000	0.000	0.000
44	A	43	LEU	0	0.005	0.028	28.612	-0.009	-0.009	0.000	0.000	0.000
45	A	44	VAL	0	-0.022	0.009	27.915	0.006	0.006	0.000	0.000	0.000
46	A	45	LYS	1	0.963	0.987	31.276	0.048	0.048	0.000	0.000	0.000
47	A	46	MET	0	-0.027	-0.021	27.809	0.001	0.001	0.000	0.000	0.000
48	A	47	SER	0	-0.111	-0.076	32.785	0.007	0.007	0.000	0.000	0.000
49	A	48	ARG	1	0.834	0.909	34.779	0.057	0.057	0.000	0.000	0.000
50	A	49	ASP	-1	-0.839	-0.910	36.348	-0.053	-0.053	0.000	0.000	0.000
51	A	50	VAL	0	0.006	0.016	31.491	0.000	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.919	-0.949	33.508	-0.061	-0.061	0.000	0.000	0.000
53	A	52	MET	0	-0.017	-0.010	25.694	-0.006	-0.006	0.000	0.000	0.000
54	A	53	TYR	0	0.009	0.011	27.302	0.002	0.002	0.000	0.000	0.000
55	A	54	ALA	0	0.009	0.026	24.064	-0.011	-0.011	0.000	0.000	0.000
56	A	55	ASN	0	-0.032	-0.039	19.766	-0.013	-0.013	0.000	0.000	0.000
57	A	56	ARG	1	0.834	0.902	16.470	0.161	0.161	0.000	0.000	0.000
58	A	57	SER	0	-0.029	-0.016	22.201	0.005	0.005	0.000	0.000	0.000
59	A	58	TYR	0	0.010	-0.018	22.350	-0.003	-0.003	0.000	0.000	0.000
60	A	59	LYS	1	0.941	0.988	23.332	0.051	0.051	0.000	0.000	0.000
61	A	60	GLU	-1	-0.741	-0.836	21.359	-0.112	-0.112	0.000	0.000	0.000
62	A	61	ILE	0	-0.043	-0.005	18.156	0.001	0.001	0.000	0.000	0.000
63	A	62	PRO	0	0.037	0.043	19.790	0.006	0.006	0.000	0.000	0.000
64	A	63	SER	0	0.007	0.004	21.033	0.005	0.005	0.000	0.000	0.000
65	A	64	ALA	0	0.054	0.016	20.049	-0.009	-0.009	0.000	0.000	0.000
66	A	65	ASP	-1	-0.765	-0.864	18.131	0.064	0.064	0.000	0.000	0.000
67	A	66	ASP	-1	-0.817	-0.905	16.431	-0.004	-0.004	0.000	0.000	0.000
68	A	67	PHE	0	0.034	0.005	15.392	-0.016	-0.016	0.000	0.000	0.000
69	A	68	ALA	0	-0.012	-0.007	14.163	-0.028	-0.028	0.000	0.000	0.000
70	A	69	LYS	1	0.871	0.932	11.846	-0.053	-0.053	0.000	0.000	0.000
71	A	70	GLN	0	-0.036	0.012	10.616	-0.038	-0.038	0.000	0.000	0.000
72	A	71	TYR	0	-0.025	-0.028	10.717	-0.088	-0.088	0.000	0.000	0.000
73	A	72	ASP	-1	-0.792	-0.884	7.737	-0.127	-0.127	0.000	0.000	0.000
74	A	73	ILE	0	0.004	0.000	10.753	0.050	0.050	0.000	0.000	0.000
75	A	74	ALA	0	-0.007	0.010	13.540	-0.025	-0.025	0.000	0.000	0.000
76	A	75	ILE	0	-0.012	-0.007	16.740	0.016	0.016	0.000	0.000	0.000
77	A	76	ILE	0	0.002	-0.005	19.714	-0.003	-0.003	0.000	0.000	0.000
78	A	77	PRO	0	0.032	0.013	23.324	0.007	0.007	0.000	0.000	0.000
79	A	78	GLY	0	0.026	0.015	25.712	0.007	0.007	0.000	0.000	0.000
80	A	79	GLY	0	0.053	0.051	29.502	-0.005	-0.005	0.000	0.000	0.000
81	A	80	GLY	0	0.005	-0.012	32.642	0.001	0.001	0.000	0.000	0.000
82	A	81	LEU	0	0.016	0.007	34.780	0.002	0.002	0.000	0.000	0.000
83	A	82	GLY	0	0.033	0.035	30.957	0.001	0.001	0.000	0.000	0.000
84	A	83	ALA	0	0.018	0.004	29.817	0.000	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.944	0.993	30.889	0.031	0.031	0.000	0.000	0.000
86	A	85	THR	0	0.019	-0.009	30.460	0.005	0.005	0.000	0.000	0.000
87	A	86	LEU	0	-0.011	0.018	25.533	0.003	0.003	0.000	0.000	0.000
88	A	87	SER	0	0.003	0.004	28.075	0.005	0.005	0.000	0.000	0.000
89	A	88	THR	0	-0.057	-0.023	29.670	0.006	0.006	0.000	0.000	0.000
90	A	89	THR	0	0.018	0.009	27.465	0.002	0.002	0.000	0.000	0.000
91	A	90	PRO	0	0.021	0.000	27.853	-0.001	-0.001	0.000	0.000	0.000
92	A	91	PHE	0	0.019	0.015	20.223	0.002	0.002	0.000	0.000	0.000
93	A	92	VAL	0	0.038	0.019	23.312	0.001	0.001	0.000	0.000	0.000
94	A	93	GLN	0	0.028	0.014	23.383	0.006	0.006	0.000	0.000	0.000
95	A	94	GLN	0	0.018	0.000	23.684	0.002	0.002	0.000	0.000	0.000
96	A	95	VAL	0	0.027	0.028	18.154	0.011	0.011	0.000	0.000	0.000
97	A	96	VAL	0	0.001	0.002	19.550	0.007	0.007	0.000	0.000	0.000
98	A	97	LYS	1	0.861	0.916	21.137	-0.008	-0.008	0.000	0.000	0.000
99	A	98	GLU	-1	-0.842	-0.895	17.598	0.098	0.098	0.000	0.000	0.000
100	A	99	PHE	0	0.007	-0.019	14.332	0.025	0.025	0.000	0.000	0.000
101	A	100	TYR	0	0.012	0.007	17.245	0.011	0.011	0.000	0.000	0.000
102	A	101	LYS	1	0.888	0.928	19.103	-0.052	-0.052	0.000	0.000	0.000
103	A	102	LYS	1	0.840	0.955	14.972	-0.076	-0.076	0.000	0.000	0.000
104	A	103	PRO	0	0.061	0.025	12.586	-0.016	-0.016	0.000	0.000	0.000
105	A	104	ASN	0	0.051	0.041	8.399	-0.033	-0.033	0.000	0.000	0.000
106	A	105	LYS	1	0.842	0.968	9.846	-0.126	-0.126	0.000	0.000	0.000
107	A	106	TRP	0	-0.004	-0.003	11.036	0.008	0.008	0.000	0.000	0.000
108	A	107	ILE	0	0.013	0.011	14.956	-0.020	-0.020	0.000	0.000	0.000
109	A	108	GLY	0	0.029	0.017	18.251	0.004	0.004	0.000	0.000	0.000
110	A	109	MET	0	-0.073	-0.014	20.380	-0.001	-0.001	0.000	0.000	0.000
111	A	110	ILE	0	0.012	0.010	24.051	0.003	0.003	0.000	0.000	0.000
112	A	111	CSD	-1	-0.753	-0.820	26.698	-0.056	-0.056	0.000	0.000	0.000
113	A	112	ALA	0	0.003	-0.033	30.518	0.004	0.004	0.000	0.000	0.000
114	A	113	GLY	0	0.005	0.010	27.479	0.003	0.003	0.000	0.000	0.000
115	A	114	VAL	0	-0.015	-0.020	27.175	0.002	0.002	0.000	0.000	0.000
116	A	115	LEU	0	-0.010	-0.001	28.558	0.006	0.006	0.000	0.000	0.000
117	A	116	THR	0	0.022	-0.006	25.531	0.004	0.004	0.000	0.000	0.000
118	A	117	ALA	0	-0.011	0.011	26.858	0.005	0.005	0.000	0.000	0.000
119	A	118	LYS	1	0.960	0.991	27.749	0.017	0.017	0.000	0.000	0.000
120	A	119	THR	0	-0.062	-0.038	30.091	0.005	0.005	0.000	0.000	0.000
121	A	120	SER	0	-0.010	-0.013	26.261	0.002	0.002	0.000	0.000	0.000
122	A	121	GLY	0	-0.021	-0.007	28.201	0.006	0.006	0.000	0.000	0.000
123	A	122	LEU	0	-0.062	-0.018	23.799	0.006	0.006	0.000	0.000	0.000
124	A	123	PRO	0	0.028	0.026	25.975	-0.003	-0.003	0.000	0.000	0.000
125	A	124	ASN	0	-0.060	-0.029	25.748	0.004	0.004	0.000	0.000	0.000
126	A	125	LYS	1	0.975	0.970	27.709	-0.023	-0.023	0.000	0.000	0.000
127	A	126	GLN	0	-0.017	-0.012	29.253	-0.002	-0.002	0.000	0.000	0.000
128	A	127	ILE	0	-0.004	0.017	27.966	0.000	0.000	0.000	0.000	0.000
129	A	128	THR	0	0.016	0.005	28.410	0.000	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.066	0.022	29.631	-0.002	-0.002	0.000	0.000	0.000
131	A	130	HIS	0	0.040	0.044	31.442	0.002	0.002	0.000	0.000	0.000
132	A	131	PRO	0	0.026	0.010	34.093	0.003	0.003	0.000	0.000	0.000
133	A	132	SER	0	-0.004	-0.021	36.762	0.003	0.003	0.000	0.000	0.000
134	A	133	VAL	0	-0.018	-0.004	33.110	0.001	0.001	0.000	0.000	0.000
135	A	134	ARG	1	0.882	0.953	36.198	0.019	0.019	0.000	0.000	0.000
136	A	135	GLY	0	0.032	-0.038	37.295	0.002	0.002	0.000	0.000	0.000
137	A	136	GLN	0	0.078	0.010	37.141	0.001	0.001	0.000	0.000	0.000
138	A	137	LEU	0	-0.030	-0.021	31.603	0.002	0.002	0.000	0.000	0.000
139	A	138	GLU	-1	-0.815	-0.910	35.121	-0.010	-0.010	0.000	0.000	0.000
140	A	139	GLU	-1	-0.792	-0.787	37.644	-0.010	-0.010	0.000	0.000	0.000
141	A	140	GLY	0	-0.106	-0.047	35.342	0.002	0.002	0.000	0.000	0.000
142	A	141	GLY	0	0.024	0.020	35.258	0.002	0.002	0.000	0.000	0.000
143	A	142	TYR	0	-0.081	-0.049	29.613	-0.001	-0.001	0.000	0.000	0.000
144	A	143	LYS	1	0.958	0.973	33.450	0.003	0.003	0.000	0.000	0.000
145	A	144	TYR	0	-0.006	-0.019	33.093	-0.001	-0.001	0.000	0.000	0.000
146	A	145	LEU	0	-0.060	-0.025	30.281	0.002	0.002	0.000	0.000	0.000
147	A	146	ASP	-1	-0.933	-0.966	33.008	-0.032	-0.032	0.000	0.000	0.000
148	A	147	GLN	0	-0.046	-0.025	28.541	0.003	0.003	0.000	0.000	0.000
149	A	148	PRO	0	0.023	0.011	28.786	-0.001	-0.001	0.000	0.000	0.000
150	A	149	VAL	0	0.012	0.014	23.422	-0.005	-0.005	0.000	0.000	0.000
151	A	150	VAL	0	0.005	0.016	25.906	0.006	0.006	0.000	0.000	0.000
152	A	151	LEU	0	-0.015	-0.006	19.365	-0.009	-0.009	0.000	0.000	0.000
153	A	152	GLU	-1	-0.773	-0.867	22.831	0.015	0.015	0.000	0.000	0.000
154	A	153	GLU	-1	-0.897	-0.955	20.776	0.055	0.055	0.000	0.000	0.000
155	A	154	ASN	0	-0.018	-0.010	15.741	-0.008	-0.008	0.000	0.000	0.000
156	A	155	LEU	0	-0.002	0.002	18.112	-0.015	-0.015	0.000	0.000	0.000
157	A	156	ILE	0	-0.001	-0.004	17.699	0.004	0.004	0.000	0.000	0.000
158	A	157	THR	0	0.020	-0.005	21.692	-0.005	-0.005	0.000	0.000	0.000
159	A	158	SER	0	0.019	-0.028	25.155	-0.003	-0.003	0.000	0.000	0.000
160	A	159	GLN	0	0.033	0.028	27.158	-0.002	-0.002	0.000	0.000	0.000
161	A	160	GLY	0	0.042	-0.006	30.224	0.003	0.003	0.000	0.000	0.000
162	A	161	PRO	0	0.036	0.035	29.887	-0.005	-0.005	0.000	0.000	0.000
163	A	162	GLY	0	0.012	0.016	30.187	-0.006	-0.006	0.000	0.000	0.000
164	A	163	THR	0	0.021	0.012	28.091	0.000	0.000	0.000	0.000	0.000
165	A	164	ALA	0	0.022	0.011	25.970	-0.004	-0.004	0.000	0.000	0.000
166	A	165	MET	0	0.032	0.021	24.178	-0.014	-0.014	0.000	0.000	0.000
167	A	166	LEU	0	0.016	0.012	23.260	-0.009	-0.009	0.000	0.000	0.000
168	A	167	PHE	0	-0.001	0.005	21.978	-0.004	-0.004	0.000	0.000	0.000
169	A	168	GLY	0	0.007	0.002	19.854	-0.006	-0.006	0.000	0.000	0.000
170	A	169	LEU	0	0.017	0.002	18.428	-0.024	-0.024	0.000	0.000	0.000
171	A	170	LYS	1	0.918	0.987	18.426	0.043	0.043	0.000	0.000	0.000
172	A	171	LEU	0	-0.006	-0.010	16.125	0.007	0.007	0.000	0.000	0.000
173	A	172	LEU	0	0.012	0.018	13.087	-0.012	-0.012	0.000	0.000	0.000
174	A	173	GLU	-1	-0.809	-0.894	13.715	-0.098	-0.098	0.000	0.000	0.000
175	A	174	GLN	0	-0.061	-0.022	13.880	0.042	0.042	0.000	0.000	0.000
176	A	175	VAL	0	-0.013	-0.003	9.083	0.038	0.038	0.000	0.000	0.000
177	A	176	ALA	0	-0.024	0.012	9.124	-0.085	-0.085	0.000	0.000	0.000
178	A	177	SER	0	-0.001	-0.034	11.099	0.080	0.080	0.000	0.000	0.000
179	A	178	LYS	1	1.002	0.993	12.447	0.044	0.044	0.000	0.000	0.000
180	A	179	ASP	-1	-0.821	-0.873	15.253	-0.166	-0.166	0.000	0.000	0.000
181	A	180	LYS	1	0.944	0.970	10.313	0.689	0.689	0.000	0.000	0.000
182	A	181	TYR	0	-0.014	-0.017	14.939	-0.002	-0.002	0.000	0.000	0.000
183	A	182	ASN	0	0.029	0.004	16.584	0.009	0.009	0.000	0.000	0.000
184	A	183	ALA	0	0.039	0.043	18.032	0.012	0.012	0.000	0.000	0.000
185	A	184	VAL	0	0.054	0.034	16.237	0.011	0.011	0.000	0.000	0.000
186	A	185	TYR	0	0.030	0.019	19.336	0.014	0.014	0.000	0.000	0.000
187	A	186	LYS	1	0.988	1.005	21.861	0.110	0.110	0.000	0.000	0.000
188	A	187	SER	0	-0.054	-0.028	22.030	0.005	0.005	0.000	0.000	0.000
189	A	188	LEU	0	-0.019	-0.023	21.686	0.000	0.000	0.000	0.000	0.000
190	A	189	SER	0	-0.029	0.001	25.420	0.009	0.009	0.000	0.000	0.000
191	A	190	MET	0	-0.077	-0.036	25.433	0.001	0.001	0.000	0.000	0.000
192	A	191	PRO	-1	-0.896	-0.934	28.518	-0.060	-0.060	0.000	0.000	0.000
193	A	201	EDO	0	-0.024	-0.010	17.636	0.004	0.004	0.000	0.000	0.000
194	A	301	HOH	0	-0.007	-0.004	28.109	-0.001	-0.001	0.000	0.000	0.000
195	A	302	HOH	0	0.004	0.006	25.855	0.001	0.001	0.000	0.000	0.000
196	A	303	HOH	0	-0.001	-0.004	28.724	-0.003	-0.003	0.000	0.000	0.000
197	A	304	HOH	0	-0.014	-0.021	13.890	0.027	0.027	0.000	0.000	0.000
198	A	306	HOH	0	-0.031	-0.020	31.513	-0.002	-0.002	0.000	0.000	0.000
199	A	307	HOH	0	-0.008	-0.002	18.052	0.009	0.009	0.000	0.000	0.000
200	A	308	HOH	0	-0.003	-0.006	22.973	-0.003	-0.003	0.000	0.000	0.000
201	A	309	HOH	0	-0.015	-0.014	31.144	0.000	0.000	0.000	0.000	0.000
202	A	310	HOH	0	0.009	0.013	34.060	0.001	0.001	0.000	0.000	0.000
203	A	312	HOH	0	-0.016	-0.015	20.733	0.001	0.001	0.000	0.000	0.000
204	A	313	HOH	0	-0.050	-0.030	17.301	-0.007	-0.007	0.000	0.000	0.000
205	A	314	HOH	0	-0.039	-0.032	33.198	0.000	0.000	0.000	0.000	0.000
206	A	315	HOH	0	0.021	0.013	18.411	-0.009	-0.009	0.000	0.000	0.000
207	A	316	HOH	0	0.014	0.012	24.380	-0.002	-0.002	0.000	0.000	0.000
208	A	317	HOH	0	-0.041	-0.033	31.320	0.000	0.000	0.000	0.000	0.000
209	A	318	HOH	0	-0.014	-0.008	33.855	0.000	0.000	0.000	0.000	0.000
210	A	320	HOH	0	0.033	0.021	36.550	-0.001	-0.001	0.000	0.000	0.000
211	A	321	HOH	0	0.010	-0.001	28.228	-0.002	-0.002	0.000	0.000	0.000
212	A	322	HOH	0	-0.045	-0.036	22.108	0.008	0.008	0.000	0.000	0.000
213	A	323	HOH	0	-0.021	-0.017	24.863	-0.007	-0.007	0.000	0.000	0.000
214	A	324	HOH	0	0.052	0.051	21.348	-0.009	-0.009	0.000	0.000	0.000
215	A	325	HOH	0	-0.042	-0.034	24.983	0.002	0.002	0.000	0.000	0.000
216	A	327	HOH	0	0.027	0.018	22.167	-0.003	-0.003	0.000	0.000	0.000
217	A	328	HOH	0	-0.052	-0.039	14.376	0.004	0.004	0.000	0.000	0.000
218	A	329	HOH	0	-0.006	-0.018	20.254	-0.010	-0.010	0.000	0.000	0.000
219	A	330	HOH	0	-0.031	-0.023	34.043	0.001	0.001	0.000	0.000	0.000
220	A	331	HOH	0	-0.020	-0.007	33.014	0.002	0.002	0.000	0.000	0.000
221	A	332	HOH	0	0.010	0.000	33.764	0.000	0.000	0.000	0.000	0.000
222	A	334	HOH	0	-0.025	-0.038	18.497	-0.007	-0.007	0.000	0.000	0.000
223	A	335	HOH	0	-0.058	-0.043	22.476	0.004	0.004	0.000	0.000	0.000
224	A	336	HOH	0	0.039	0.016	28.675	-0.001	-0.001	0.000	0.000	0.000
225	A	337	HOH	0	-0.054	-0.040	20.930	0.000	0.000	0.000	0.000	0.000
226	A	338	HOH	0	-0.012	-0.004	13.505	-0.015	-0.015	0.000	0.000	0.000
227	A	339	HOH	0	-0.049	-0.034	22.221	-0.001	-0.001	0.000	0.000	0.000
228	A	340	HOH	0	-0.004	-0.002	14.232	0.013	0.013	0.000	0.000	0.000
229	A	341	HOH	0	-0.053	-0.042	23.816	0.000	0.000	0.000	0.000	0.000
230	A	342	HOH	0	0.004	0.000	29.307	-0.003	-0.003	0.000	0.000	0.000
231	A	344	HOH	0	-0.001	0.009	22.989	-0.006	-0.006	0.000	0.000	0.000
232	A	345	HOH	0	-0.021	-0.014	23.564	0.004	0.004	0.000	0.000	0.000
233	A	346	HOH	0	-0.025	-0.017	27.225	-0.002	-0.002	0.000	0.000	0.000
234	A	349	HOH	0	0.006	0.011	17.005	0.001	0.001	0.000	0.000	0.000
235	A	351	HOH	0	-0.028	-0.017	19.934	-0.006	-0.006	0.000	0.000	0.000
236	A	352	HOH	0	-0.025	-0.015	35.658	0.002	0.002	0.000	0.000	0.000
237	A	353	HOH	0	-0.006	-0.008	19.062	0.007	0.007	0.000	0.000	0.000
238	A	355	HOH	0	-0.057	-0.046	15.919	0.011	0.011	0.000	0.000	0.000
239	A	356	HOH	0	-0.056	-0.038	14.395	0.013	0.013	0.000	0.000	0.000
240	A	358	HOH	0	-0.025	-0.017	12.937	0.018	0.018	0.000	0.000	0.000
241	A	359	HOH	0	-0.024	-0.028	33.113	-0.002	-0.002	0.000	0.000	0.000
242	A	360	HOH	0	0.004	-0.003	26.041	-0.001	-0.001	0.000	0.000	0.000
243	A	362	HOH	0	0.006	0.017	28.389	0.002	0.002	0.000	0.000	0.000
244	A	364	HOH	0	-0.024	-0.051	28.952	-0.001	-0.001	0.000	0.000	0.000
245	A	366	HOH	0	0.013	0.007	35.480	0.001	0.001	0.000	0.000	0.000
246	A	367	HOH	0	0.007	0.008	24.472	-0.005	-0.005	0.000	0.000	0.000
247	A	368	HOH	0	-0.021	-0.001	17.456	0.004	0.004	0.000	0.000	0.000
248	A	369	HOH	0	-0.034	-0.021	15.055	-0.006	-0.006	0.000	0.000	0.000
249	A	371	HOH	0	0.003	-0.005	26.218	0.000	0.000	0.000	0.000	0.000
250	A	372	HOH	0	-0.040	-0.023	7.960	-0.050	-0.050	0.000	0.000	0.000
251	A	374	HOH	0	-0.010	-0.012	35.058	0.001	0.001	0.000	0.000	0.000
252	A	375	HOH	0	-0.038	-0.029	8.301	0.065	0.065	0.000	0.000	0.000
253	A	376	HOH	0	-0.033	-0.024	21.175	0.002	0.002	0.000	0.000	0.000
254	A	377	HOH	0	0.025	0.018	30.534	0.001	0.001	0.000	0.000	0.000
255	A	381	HOH	0	0.031	0.022	15.652	0.019	0.019	0.000	0.000	0.000
256	A	384	HOH	0	0.033	0.020	41.467	-0.001	-0.001	0.000	0.000	0.000
257	A	385	HOH	0	0.013	0.004	27.476	0.003	0.003	0.000	0.000	0.000
258	A	386	HOH	0	-0.023	-0.021	14.951	0.009	0.009	0.000	0.000	0.000
259	A	387	HOH	0	-0.060	-0.049	22.661	-0.002	-0.002	0.000	0.000	0.000
260	A	388	HOH	0	-0.036	-0.034	20.434	0.006	0.006	0.000	0.000	0.000
261	A	390	HOH	0	-0.019	-0.014	27.267	-0.001	-0.001	0.000	0.000	0.000
262	A	391	HOH	0	0.009	0.016	39.465	0.000	0.000	0.000	0.000	0.000
263	A	396	HOH	0	-0.028	-0.020	20.470	0.003	0.003	0.000	0.000	0.000
264	A	403	HOH	0	-0.001	-0.003	24.202	0.001	0.001	0.000	0.000	0.000
265	A	404	HOH	0	-0.029	-0.020	33.478	0.001	0.001	0.000	0.000	0.000
266	A	406	HOH	0	-0.030	-0.021	38.242	0.000	0.000	0.000	0.000	0.000
267	A	408	HOH	0	0.011	0.003	39.975	0.000	0.000	0.000	0.000	0.000
268	A	409	HOH	0	0.006	0.006	28.745	0.001	0.001	0.000	0.000	0.000
269	A	410	HOH	0	-0.048	-0.036	22.762	0.004	0.004	0.000	0.000	0.000
270	A	411	HOH	0	-0.012	-0.009	12.920	-0.028	-0.028	0.000	0.000	0.000
271	A	413	HOH	0	-0.002	0.012	18.249	0.002	0.002	0.000	0.000	0.000
272	A	414	HOH	0	0.015	0.018	26.031	0.001	0.001	0.000	0.000	0.000
273	A	415	HOH	0	-0.047	-0.028	17.228	0.017	0.017	0.000	0.000	0.000
274	A	418	HOH	0	-0.065	-0.049	38.143	0.001	0.001	0.000	0.000	0.000
275	A	427	HOH	0	0.035	0.023	23.019	-0.001	-0.001	0.000	0.000	0.000
276	A	429	HOH	0	0.012	0.005	22.139	-0.001	-0.001	0.000	0.000	0.000
277	A	430	HOH	0	0.040	0.020	8.857	0.013	0.013	0.000	0.000	0.000
278	A	431	HOH	0	-0.023	-0.018	18.223	0.001	0.001	0.000	0.000	0.000
279	A	432	HOH	0	-0.023	-0.019	26.148	0.001	0.001	0.000	0.000	0.000
280	A	435	HOH	0	-0.047	-0.047	20.756	0.005	0.005	0.000	0.000	0.000
281	A	436	HOH	0	-0.057	-0.033	33.717	0.001	0.001	0.000	0.000	0.000
282	A	437	HOH	0	-0.047	-0.026	39.254	0.001	0.001	0.000	0.000	0.000
283	A	438	HOH	0	0.000	0.006	21.888	-0.004	-0.004	0.000	0.000	0.000
284	A	439	HOH	0	-0.038	-0.026	27.495	0.002	0.002	0.000	0.000	0.000
285	A	440	HOH	0	0.041	0.024	22.936	-0.003	-0.003	0.000	0.000	0.000
286	A	443	HOH	0	-0.013	0.000	21.765	0.000	0.000	0.000	0.000	0.000
287	A	444	HOH	0	0.032	0.019	35.973	-0.001	-0.001	0.000	0.000	0.000
288	A	446	HOH	0	-0.031	-0.032	16.369	-0.002	-0.002	0.000	0.000	0.000
289	A	449	HOH	0	0.012	0.010	35.698	0.001	0.001	0.000	0.000	0.000
290	A	450	HOH	0	-0.033	-0.018	31.436	-0.002	-0.002	0.000	0.000	0.000
291	A	453	HOH	0	-0.035	-0.024	19.388	0.001	0.001	0.000	0.000	0.000
292	A	454	HOH	0	-0.044	-0.037	32.975	0.000	0.000	0.000	0.000	0.000
293	A	458	HOH	0	-0.017	-0.014	27.509	-0.001	-0.001	0.000	0.000	0.000
294	A	459	HOH	0	-0.057	-0.045	11.023	-0.036	-0.036	0.000	0.000	0.000
295	A	470	HOH	0	-0.078	-0.078	33.406	0.002	0.002	0.000	0.000	0.000
296	A	471	HOH	0	-0.029	-0.016	10.114	0.016	0.016	0.000	0.000	0.000
297	A	473	HOH	0	-0.015	-0.023	6.855	-0.055	-0.055	0.000	0.000	0.000
298	A	474	HOH	0	0.022	0.020	25.458	-0.001	-0.001	0.000	0.000	0.000
299	A	475	HOH	0	-0.129	-0.119	37.498	0.001	0.001	0.000	0.000	0.000
300	A	476	HOH	0	-0.043	-0.032	9.804	0.008	0.008	0.000	0.000	0.000
301	A	477	HOH	0	0.031	0.017	30.439	0.001	0.001	0.000	0.000	0.000
302	A	478	HOH	0	-0.003	-0.004	12.022	-0.007	-0.007	0.000	0.000	0.000
303	A	479	HOH	0	-0.034	-0.024	37.573	0.001	0.001	0.000	0.000	0.000
304	A	480	HOH	0	-0.002	0.011	27.032	-0.002	-0.002	0.000	0.000	0.000
305	A	481	HOH	0	0.002	-0.005	33.339	0.001	0.001	0.000	0.000	0.000
306	A	483	HOH	0	0.036	0.028	39.801	0.000	0.000	0.000	0.000	0.000
307	A	484	HOH	0	-0.027	-0.013	28.638	0.000	0.000	0.000	0.000	0.000
308	A	485	HOH	0	-0.081	-0.091	42.355	0.000	0.000	0.000	0.000	0.000
309	A	486	HOH	0	-0.009	0.003	26.613	0.002	0.002	0.000	0.000	0.000
310	A	487	HOH	0	-0.031	-0.014	17.772	0.002	0.002	0.000	0.000	0.000
311	A	488	HOH	0	-0.036	-0.031	19.891	0.002	0.002	0.000	0.000	0.000
312	A	491	HOH	0	0.045	0.039	24.493	0.000	0.000	0.000	0.000	0.000
313	A	492	HOH	0	-0.040	-0.033	11.791	0.001	0.001	0.000	0.000	0.000
314	A	497	HOH	0	0.019	0.002	9.013	-0.030	-0.030	0.000	0.000	0.000
315	A	505	HOH	0	-0.017	-0.007	14.313	-0.012	-0.012	0.000	0.000	0.000
316	A	508	HOH	0	-0.039	-0.029	26.510	0.001	0.001	0.000	0.000	0.000
317	A	509	HOH	0	-0.050	0.049	41.157	0.000	0.000	0.000	0.000	0.000
318	A	513	HOH	0	-0.036	-0.033	21.725	0.003	0.003	0.000	0.000	0.000
319	B	208	HOH	0	0.036	0.023	35.774	-0.002	-0.002	0.000	0.000	0.000
320	B	240	HOH	0	-0.028	-0.018	31.816	0.002	0.002	0.000	0.000	0.000
321	C	301	HOH	0	-0.034	-0.029	30.226	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)