FMO DATABASE

FMODB ID: P5J6Z

Calculation Name: 3SO6-A-Xray21

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SO6

Chain ID: A

ChEMBL ID:

UniProt ID: D3ZAR1

Base Structure: X-ray

Registration Date: 2018-06-07

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	229
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1469410.88355
FMO2-HF: Nuclear repulsion	1408552.450614
FMO2-HF: Total energy	-60858.432936
FMO2-MP2: Total energy	-61031.534566

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:42:MET)

Summations of interaction energy for fragment #1(A:42:MET)

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.
-37.761	-50.622	63.962	-22.376	-28.72	-0.074

Interaction energy analysis for fragmet #1(A:42:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.077 / q_NPA : -0.009

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	44	GLY	0	0.008	-0.019	2.480	-5.853	-3.286	1.574	-1.876	-2.265	-0.014
4	A	45	MET	0	-0.053	-0.016	2.915	0.378	1.126	0.095	-0.137	-0.706	0.000
5	A	46	VAL	0	0.022	0.010	5.122	0.301	0.345	-0.001	0.000	-0.042	0.000
6	A	47	PHE	0	-0.031	-0.012	5.944	0.079	0.079	0.000	0.000	0.000	0.000
7	A	48	SER	0	0.035	0.022	10.715	0.077	0.077	0.000	0.000	0.000	0.000
8	A	49	LEU	0	-0.025	-0.001	11.816	0.025	0.025	0.000	0.000	0.000	0.000
9	A	50	LYS	1	0.937	0.968	15.871	0.188	0.188	0.000	0.000	0.000	0.000
10	A	51	TYR	0	-0.007	0.013	17.668	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	52	LEU	0	-0.034	-0.027	19.237	0.012	0.012	0.000	0.000	0.000	0.000
12	A	53	GLY	0	0.031	0.017	20.308	0.012	0.012	0.000	0.000	0.000	0.000
13	A	54	MET	0	-0.035	-0.002	20.199	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	55	THR	0	-0.027	-0.008	21.766	0.004	0.004	0.000	0.000	0.000	0.000
15	A	56	LEU	0	0.090	0.054	22.385	0.001	0.001	0.000	0.000	0.000	0.000
16	A	57	VAL	0	-0.057	-0.032	20.589	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	58	GLU	-1	-0.863	-0.942	23.904	0.009	0.009	0.000	0.000	0.000	0.000
18	A	59	ARG	1	0.876	0.923	23.611	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	60	PRO	0	0.055	0.035	18.678	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	61	LYS	1	0.890	0.946	15.392	-0.138	-0.138	0.000	0.000	0.000	0.000
21	A	62	GLY	0	0.082	0.037	18.374	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	63	GLU	-1	-0.824	-0.894	19.628	-0.065	-0.065	0.000	0.000	0.000	0.000
23	A	64	GLU	-1	-0.728	-0.824	20.471	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	65	LEU	0	-0.091	-0.023	21.235	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	66	SER	0	0.045	-0.007	18.150	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	67	ALA	0	0.002	0.021	20.088	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	68	ALA	0	0.006	0.008	22.391	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	69	ALA	0	0.050	0.023	21.194	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	70	VAL	0	0.054	0.026	18.888	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	71	LYS	1	0.842	0.914	21.855	0.049	0.049	0.000	0.000	0.000	0.000
31	A	72	ARG	1	0.874	0.928	25.133	0.029	0.029	0.000	0.000	0.000	0.000
32	A	73	ILE	0	0.025	0.023	20.541	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	74	VAL	0	-0.003	-0.012	22.670	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	75	ALA	0	-0.040	-0.016	25.035	0.000	0.000	0.000	0.000	0.000	0.000
35	A	76	THR	0	0.016	0.017	27.290	0.003	0.003	0.000	0.000	0.000	0.000
36	A	77	ALA	0	0.072	0.046	25.084	0.001	0.001	0.000	0.000	0.000	0.000
37	A	78	LYS	1	0.874	0.926	27.218	0.081	0.081	0.000	0.000	0.000	0.000
38	A	79	ALA	0	0.024	0.032	29.576	0.001	0.001	0.000	0.000	0.000	0.000
39	A	80	SER	0	-0.034	-0.003	29.274	0.002	0.002	0.000	0.000	0.000	0.000
40	A	81	GLY	0	0.049	0.031	31.640	0.003	0.003	0.000	0.000	0.000	0.000
41	A	82	LYS	1	0.924	0.976	29.746	0.061	0.061	0.000	0.000	0.000	0.000
42	A	83	LYS	1	0.933	0.963	27.398	0.084	0.084	0.000	0.000	0.000	0.000
43	A	84	LEU	0	0.005	0.007	22.220	0.002	0.002	0.000	0.000	0.000	0.000
44	A	85	GLN	0	0.038	0.061	21.197	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	86	LYS	1	0.859	0.929	19.767	0.136	0.136	0.000	0.000	0.000	0.000
46	A	87	VAL	0	0.035	0.023	14.824	0.016	0.016	0.000	0.000	0.000	0.000
47	A	88	THR	0	-0.027	-0.012	12.072	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	89	LEU	0	0.004	0.004	9.189	0.043	0.043	0.000	0.000	0.000	0.000
49	A	90	LYS	1	0.922	0.968	7.023	0.894	0.894	0.000	0.000	0.000	0.000
50	A	91	VAL	0	-0.004	-0.009	2.546	-0.183	0.265	0.371	-0.146	-0.674	0.001
51	A	92	SER	0	0.002	-0.011	2.861	-3.637	-2.165	0.888	-1.072	-1.287	-0.004
52	A	93	PRO	0	0.039	0.011	2.312	-0.367	-1.076	5.926	-1.157	-4.060	0.005
53	A	94	ARG	1	0.922	0.972	4.906	-1.247	-1.111	0.005	-0.063	-0.078	0.000
54	A	95	GLY	0	-0.008	-0.003	7.061	-0.209	-0.209	0.000	0.000	0.000	0.000
55	A	96	ILE	0	-0.033	-0.003	6.912	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	97	ILE	0	-0.027	-0.001	8.830	0.040	0.040	0.000	0.000	0.000	0.000
57	A	98	LEU	0	0.002	0.010	11.115	-0.107	-0.107	0.000	0.000	0.000	0.000
58	A	99	THR	0	0.053	0.015	13.726	0.034	0.034	0.000	0.000	0.000	0.000
59	A	100	ASP	-1	-0.731	-0.820	16.079	-0.143	-0.143	0.000	0.000	0.000	0.000
60	A	101	SER	0	-0.049	-0.060	17.519	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	102	LEU	0	-0.079	-0.023	18.954	0.002	0.002	0.000	0.000	0.000	0.000
62	A	103	THR	0	0.011	-0.019	22.219	0.005	0.005	0.000	0.000	0.000	0.000
63	A	104	SER	0	-0.009	0.006	18.503	0.011	0.011	0.000	0.000	0.000	0.000
64	A	105	GLN	0	0.041	0.032	18.946	0.007	0.007	0.000	0.000	0.000	0.000
65	A	106	LEU	0	-0.045	-0.030	15.494	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	107	ILE	0	-0.018	0.007	17.299	0.009	0.009	0.000	0.000	0.000	0.000
67	A	108	GLU	-1	-0.722	-0.848	16.224	0.019	0.019	0.000	0.000	0.000	0.000
68	A	109	ASN	0	0.000	0.007	12.472	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	110	VAL	0	0.007	0.003	11.758	0.026	0.026	0.000	0.000	0.000	0.000
70	A	111	SER	0	0.002	-0.012	11.189	0.078	0.078	0.000	0.000	0.000	0.000
71	A	112	ILE	0	0.062	0.007	6.775	-0.080	-0.080	0.000	0.000	0.000	0.000
72	A	113	TYR	0	-0.033	-0.014	10.389	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	114	ARG	1	0.740	0.873	13.693	-0.103	-0.103	0.000	0.000	0.000	0.000
74	A	115	ILE	0	-0.041	-0.001	9.262	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	116	SER	0	-0.067	-0.037	12.719	0.042	0.042	0.000	0.000	0.000	0.000
76	A	117	TYR	0	0.047	0.004	13.210	0.018	0.018	0.000	0.000	0.000	0.000
77	A	118	CYS	0	-0.061	-0.024	9.474	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	119	THR	0	-0.029	-0.022	11.988	0.007	0.007	0.000	0.000	0.000	0.000
79	A	120	ALA	0	0.048	0.037	13.334	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	121	ASP	-1	-0.790	-0.884	14.732	-0.072	-0.072	0.000	0.000	0.000	0.000
81	A	122	LYS	1	1.006	0.985	18.403	0.057	0.057	0.000	0.000	0.000	0.000
82	A	123	MET	0	-0.025	-0.005	21.218	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	124	HIS	0	-0.034	0.001	21.711	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	125	ASP	-1	-0.831	-0.903	19.592	-0.161	-0.161	0.000	0.000	0.000	0.000
85	A	126	LYS	1	0.854	0.910	18.413	0.127	0.127	0.000	0.000	0.000	0.000
86	A	127	VAL	0	-0.039	-0.028	17.402	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	128	PHE	0	0.039	0.029	9.450	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	129	ALA	0	0.000	-0.013	13.782	0.010	0.010	0.000	0.000	0.000	0.000
89	A	130	TYR	0	0.003	-0.012	11.339	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	131	ILE	0	0.003	-0.003	13.411	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	132	ALA	0	0.014	-0.004	14.227	0.031	0.031	0.000	0.000	0.000	0.000
92	A	133	GLN	0	0.013	0.022	16.069	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	134	SER	0	-0.023	-0.008	18.294	0.011	0.011	0.000	0.000	0.000	0.000
94	A	135	GLN	0	0.012	-0.004	19.368	0.003	0.003	0.000	0.000	0.000	0.000
95	A	136	GLN	0	-0.006	-0.009	20.918	0.007	0.007	0.000	0.000	0.000	0.000
96	A	137	ASN	0	-0.001	0.007	24.007	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	138	GLU	-1	-0.874	-0.941	23.726	0.049	0.049	0.000	0.000	0.000	0.000
98	A	139	SER	0	-0.034	0.048	24.177	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	140	LEU	0	0.016	-0.005	20.281	0.008	0.008	0.000	0.000	0.000	0.000
100	A	141	GLU	-1	-0.708	-0.820	19.208	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	142	CYS	0	-0.100	-0.046	17.365	0.000	0.000	0.000	0.000	0.000	0.000
102	A	143	HIS	0	0.077	0.047	15.601	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	144	ALA	0	0.016	-0.004	15.756	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	145	PHE	0	0.029	0.009	14.109	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	146	LEU	0	0.001	0.001	16.598	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	147	CYS	0	-0.008	0.027	14.624	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	148	THR	0	0.000	-0.021	17.081	0.029	0.029	0.000	0.000	0.000	0.000
108	A	149	LYS	1	0.958	0.968	17.986	0.256	0.256	0.000	0.000	0.000	0.000
109	A	150	ARG	1	1.030	1.035	17.152	0.156	0.156	0.000	0.000	0.000	0.000
110	A	151	LYN	0	-0.006	-0.023	15.684	0.001	0.001	0.000	0.000	0.000	0.000
111	A	152	VAL	0	-0.012	0.008	12.931	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	153	ALA	0	0.081	0.047	12.086	-0.060	-0.060	0.000	0.000	0.000	0.000
113	A	154	GLN	0	0.044	0.030	11.837	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	155	ALA	0	0.023	0.023	9.337	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	156	VAL	0	-0.001	0.013	7.587	-0.189	-0.189	0.000	0.000	0.000	0.000
116	A	157	THR	0	0.021	-0.014	6.797	-0.089	-0.089	0.000	0.000	0.000	0.000
117	A	158	LEU	0	0.006	0.006	7.504	0.086	0.086	0.000	0.000	0.000	0.000
118	A	159	THR	0	-0.029	-0.021	2.589	-0.395	-0.043	0.855	-0.206	-1.000	0.001
119	A	160	VAL	0	0.001	-0.014	2.527	-2.061	-1.170	1.144	-0.764	-1.271	-0.012
120	A	161	ALA	0	0.002	0.019	4.725	0.462	0.556	-0.001	-0.003	-0.090	0.000
121	A	162	GLN	0	0.037	0.006	2.698	-6.713	-3.549	3.944	-2.089	-5.018	-0.018
122	A	163	ALA	0	0.042	0.021	2.491	-0.425	1.441	2.197	-1.541	-2.522	-0.003
123	A	164	PHE	0	-0.006	-0.011	3.664	0.153	-0.966	0.050	1.398	-0.329	-0.001
124	A	165	LYS	1	0.895	0.959	6.849	-0.180	-0.180	0.000	0.000	0.000	0.000
125	A	166	VAL	0	0.029	0.018	2.395	-1.608	-0.310	0.653	-0.452	-1.499	0.001
126	A	167	ALA	0	-0.009	-0.013	5.486	-0.523	-0.523	0.000	0.000	0.000	0.000
127	A	168	PHE	0	-0.017	-0.004	7.710	-0.250	-0.250	0.000	0.000	0.000	0.000
128	A	169	GLU	-1	-0.776	-0.871	8.102	-0.263	-0.263	0.000	0.000	0.000	0.000
129	A	170	PHE	0	-0.013	-0.012	4.180	-0.116	-0.005	-0.001	-0.010	-0.100	0.000
130	A	171	TRP	0	-0.032	-0.011	9.599	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	172	GLN	0	0.044	0.030	12.896	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	173	VAL	0	-0.031	0.013	11.651	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	174	SER	0	-0.001	-0.006	14.444	0.006	0.006	0.000	0.000	0.000	0.000
134	A	175	LEU	0	-0.012	0.009	10.501	0.008	0.008	0.000	0.000	0.000	0.000
135	A	176	VAL	0	-0.003	-0.009	11.077	0.008	0.008	0.000	0.000	0.000	0.000
136	A	177	PRO	0	0.007	0.020	7.354	0.003	0.003	0.000	0.000	0.000	0.000
137	A	178	ARG	0	0.166	0.092	4.336	-1.356	-1.228	0.000	-0.056	-0.072	0.000
138	A	1	HOH	0	-0.012	0.001	17.253	0.003	0.003	0.000	0.000	0.000	0.000
139	A	2	HOH	0	-0.042	-0.030	17.396	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	3	HOH	0	0.009	0.008	18.889	0.002	0.002	0.000	0.000	0.000	0.000
141	A	4	HOH	0	-0.008	-0.009	10.721	0.019	0.019	0.000	0.000	0.000	0.000
142	A	5	HOH	0	-0.066	-0.049	22.715	0.002	0.002	0.000	0.000	0.000	0.000
143	A	6	HOH	0	-0.037	-0.033	13.099	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	7	HOH	0	0.007	0.005	16.146	0.002	0.002	0.000	0.000	0.000	0.000
145	A	8	HOH	0	-0.004	-0.006	21.037	0.001	0.001	0.000	0.000	0.000	0.000
146	A	9	HOH	0	0.017	0.010	24.868	0.001	0.001	0.000	0.000	0.000	0.000
147	A	10	HOH	0	-0.019	0.002	16.186	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	11	HOH	0	0.018	0.011	25.571	0.002	0.002	0.000	0.000	0.000	0.000
149	A	12	HOH	0	0.004	0.005	11.846	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	14	HOH	0	0.032	0.021	23.041	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	15	HOH	0	-0.028	-0.022	18.639	0.001	0.001	0.000	0.000	0.000	0.000
152	A	16	HOH	0	-0.003	-0.014	12.708	0.010	0.010	0.000	0.000	0.000	0.000
153	A	18	HOH	0	-0.019	-0.015	24.716	0.004	0.004	0.000	0.000	0.000	0.000
154	A	20	HOH	0	-0.052	-0.037	21.145	0.005	0.005	0.000	0.000	0.000	0.000
155	A	21	HOH	0	-0.006	-0.010	20.533	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	22	HOH	0	0.025	0.010	23.895	0.000	0.000	0.000	0.000	0.000	0.000
157	A	25	HOH	0	-0.002	-0.002	22.896	0.000	0.000	0.000	0.000	0.000	0.000
158	A	26	HOH	0	0.007	0.004	13.064	0.008	0.008	0.000	0.000	0.000	0.000
159	A	27	HOH	0	-0.044	-0.031	21.585	0.005	0.005	0.000	0.000	0.000	0.000
160	A	28	HOH	0	0.001	0.003	17.120	0.003	0.003	0.000	0.000	0.000	0.000
161	A	29	HOH	0	-0.033	-0.024	8.242	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	31	HOH	0	-0.026	-0.034	22.966	0.001	0.001	0.000	0.000	0.000	0.000
163	A	32	HOH	0	-0.023	-0.018	31.239	0.001	0.001	0.000	0.000	0.000	0.000
164	A	33	HOH	0	0.038	0.022	18.217	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	35	HOH	0	-0.036	-0.017	15.342	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	36	HOH	0	0.029	0.019	13.050	0.013	0.013	0.000	0.000	0.000	0.000
167	A	37	HOH	0	0.000	-0.008	17.075	0.008	0.008	0.000	0.000	0.000	0.000
168	A	38	HOH	0	-0.057	-0.046	18.695	0.010	0.010	0.000	0.000	0.000	0.000
169	A	39	HOH	0	0.033	0.017	24.310	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	40	HOH	0	-0.011	0.007	24.983	0.002	0.002	0.000	0.000	0.000	0.000
171	A	41	HOH	0	-0.014	-0.030	26.314	0.002	0.002	0.000	0.000	0.000	0.000
172	A	179	HOH	0	0.042	0.032	32.304	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	180	HOH	0	0.021	0.009	13.478	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	181	HOH	0	0.004	0.004	1.649	-1.617	-13.191	21.015	-6.521	-2.919	-0.034
175	A	182	HOH	0	-0.036	-0.027	22.800	0.001	0.001	0.000	0.000	0.000	0.000
176	A	187	HOH	0	-0.064	-0.043	22.774	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	188	HOH	0	-0.016	-0.026	18.009	0.003	0.003	0.000	0.000	0.000	0.000
178	A	190	HOH	0	0.009	0.004	27.383	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	191	HOH	0	0.001	0.013	7.246	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	196	HOH	0	0.010	0.017	15.945	0.009	0.009	0.000	0.000	0.000	0.000
181	A	197	HOH	0	0.011	0.020	20.180	0.006	0.006	0.000	0.000	0.000	0.000
182	A	198	HOH	0	-0.060	-0.069	24.674	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	202	HOH	0	-0.019	-0.011	28.991	0.000	0.000	0.000	0.000	0.000	0.000
184	A	203	HOH	0	-0.050	-0.034	12.949	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	205	HOH	0	0.000	-0.005	14.121	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	206	HOH	0	-0.003	0.004	27.487	0.001	0.001	0.000	0.000	0.000	0.000
187	A	207	HOH	0	0.014	0.013	22.890	0.004	0.004	0.000	0.000	0.000	0.000
188	A	208	HOH	0	-0.052	-0.042	10.301	0.025	0.025	0.000	0.000	0.000	0.000
189	A	211	HOH	0	0.018	0.017	1.932	-5.061	-7.995	7.790	-2.449	-2.406	-0.023
190	A	215	HOH	0	-0.005	-0.005	9.876	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	216	HOH	0	0.043	0.024	16.742	0.010	0.010	0.000	0.000	0.000	0.000
192	A	218	HOH	0	0.033	0.024	16.748	0.010	0.010	0.000	0.000	0.000	0.000
193	A	219	HOH	0	-0.032	-0.027	16.825	0.003	0.003	0.000	0.000	0.000	0.000
194	A	222	HOH	0	0.035	0.029	27.528	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	224	HOH	0	-0.020	-0.018	15.614	0.005	0.005	0.000	0.000	0.000	0.000
196	A	225	HOH	0	0.011	0.011	12.183	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	229	HOH	0	-0.029	-0.032	1.805	-8.180	-18.341	17.457	-5.084	-2.212	0.027
198	A	232	HOH	0	-0.058	-0.049	3.598	0.047	0.364	0.001	-0.148	-0.170	0.000
199	A	233	HOH	0	-0.037	-0.025	21.572	0.003	0.003	0.000	0.000	0.000	0.000
200	A	234	HOH	0	0.006	-0.004	24.618	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	235	HOH	0	-0.029	-0.029	9.585	0.027	0.027	0.000	0.000	0.000	0.000
202	A	236	HOH	0	-0.030	-0.040	23.798	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	237	HOH	0	-0.046	-0.033	26.597	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	240	HOH	0	-0.107	-0.100	27.227	0.000	0.000	0.000	0.000	0.000	0.000
205	A	241	HOH	0	0.084	0.093	29.131	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	245	HOH	0	-0.021	-0.013	27.628	0.000	0.000	0.000	0.000	0.000	0.000
207	A	247	HOH	0	0.040	0.029	26.108	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	250	HOH	0	0.050	0.037	31.533	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	255	HOH	0	-0.046	-0.041	19.251	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	257	HOH	0	-0.042	-0.037	19.061	0.004	0.004	0.000	0.000	0.000	0.000
211	A	258	HOH	0	-0.007	-0.023	21.165	0.002	0.002	0.000	0.000	0.000	0.000
212	A	259	HOH	0	-0.019	-0.029	20.127	0.004	0.004	0.000	0.000	0.000	0.000
213	A	260	HOH	0	0.018	0.013	20.075	0.008	0.008	0.000	0.000	0.000	0.000
214	A	261	HOH	0	0.005	-0.008	18.555	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	262	HOH	0	0.005	0.013	22.179	0.003	0.003	0.000	0.000	0.000	0.000
216	A	265	HOH	0	-0.035	-0.025	35.267	0.001	0.001	0.000	0.000	0.000	0.000
217	A	268	HOH	0	-0.023	-0.025	9.256	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	271	HOH	0	-0.026	-0.024	30.884	0.001	0.001	0.000	0.000	0.000	0.000
219	A	275	HOH	0	-0.019	-0.023	17.161	0.009	0.009	0.000	0.000	0.000	0.000
220	A	280	HOH	0	-0.004	-0.011	13.531	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	282	HOH	0	0.022	0.015	28.094	0.001	0.001	0.000	0.000	0.000	0.000
222	A	292	HOH	0	-0.024	-0.026	26.952	0.001	0.001	0.000	0.000	0.000	0.000
223	A	293	HOH	0	-0.052	-0.031	28.507	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	294	HOH	0	0.013	-0.007	22.972	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	296	HOH	0	-0.040	-0.026	22.751	0.000	0.000	0.000	0.000	0.000	0.000
226	A	297	HOH	0	-0.027	-0.028	18.172	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	300	HOH	0	-0.021	-0.036	23.084	0.001	0.001	0.000	0.000	0.000	0.000
228	A	302	HOH	0	-0.029	-0.015	24.234	0.003	0.003	0.000	0.000	0.000	0.000
229	A	303	HOH	0	0.032	0.024	14.971	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:MET)