FMO DATABASE

FMODB ID: X6GGZ

Calculation Name: 1YPH-C-Xray29

Preferred Name: Alpha-chymotrypsin

Target Type: SINGLE PROTEIN

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1YPH

Chain ID: C

ChEMBL ID: CHEMBL3314

UniProt ID: P00766

Base Structure: X-ray

Registration Date: 2018-09-06

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	258
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1321037.186001
FMO2-HF: Nuclear repulsion	1261019.229896
FMO2-HF: Total energy	-60017.956104
FMO2-MP2: Total energy	-60186.451991

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(C:16:ILE)

Summations of interaction energy for fragment #1(C:16:ILE)

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.
-20.311	-19.789	28.604	-12.43	-16.695	-0.09

Interaction energy analysis for fragmet #1(C:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.003

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	C	18	ASN	0	-0.040	-0.024	3.060	-2.075	1.238	0.223	-1.654	-1.882	0.003
4	C	19	GLY	0	0.061	0.050	2.644	-0.548	0.494	0.936	-0.743	-1.235	-0.003
5	C	20	GLU	-1	-0.918	-0.964	3.230	-0.347	-0.760	0.065	0.626	-0.277	0.000
6	C	21	GLU	-1	-0.891	-0.927	5.535	-0.917	-0.917	0.000	0.000	0.000	0.000
7	C	22	ALA	0	0.009	0.012	6.556	0.191	0.191	0.000	0.000	0.000	0.000
8	C	23	VAL	0	0.037	0.015	8.098	-0.024	-0.024	0.000	0.000	0.000	0.000
9	C	24	PRO	0	0.040	0.025	11.251	0.079	0.079	0.000	0.000	0.000	0.000
10	C	25	GLY	0	0.005	0.003	12.252	0.025	0.025	0.000	0.000	0.000	0.000
11	C	26	SER	0	-0.062	-0.035	10.935	0.048	0.048	0.000	0.000	0.000	0.000
12	C	27	TRP	0	0.072	0.032	7.424	0.121	0.121	0.000	0.000	0.000	0.000
13	C	28	PRO	0	0.000	0.008	10.622	0.050	0.050	0.000	0.000	0.000	0.000
14	C	29	TRP	0	0.046	0.027	9.373	-0.065	-0.065	0.000	0.000	0.000	0.000
15	C	30	GLN	0	-0.016	0.006	6.226	0.174	0.174	0.000	0.000	0.000	0.000
16	C	31	VAL	0	-0.021	-0.010	10.137	-0.118	-0.118	0.000	0.000	0.000	0.000
17	C	32	SER	0	-0.007	-0.001	10.439	0.208	0.208	0.000	0.000	0.000	0.000
18	C	33	LEU	0	-0.039	-0.018	12.164	-0.099	-0.099	0.000	0.000	0.000	0.000
19	C	34	GLN	0	0.049	0.018	14.085	0.017	0.017	0.000	0.000	0.000	0.000
20	C	35	ASP	-1	-0.695	-0.817	16.671	0.185	0.185	0.000	0.000	0.000	0.000
21	C	36	LYS	1	0.961	0.975	19.483	-0.168	-0.168	0.000	0.000	0.000	0.000
22	C	37	THR	0	-0.164	-0.106	19.970	-0.030	-0.030	0.000	0.000	0.000	0.000
23	C	38	GLY	0	0.001	0.006	19.397	-0.028	-0.028	0.000	0.000	0.000	0.000
24	C	39	PHE	0	-0.044	-0.012	13.452	-0.025	-0.025	0.000	0.000	0.000	0.000
25	C	40	HIS	0	-0.021	-0.033	9.014	0.221	0.221	0.000	0.000	0.000	0.000
26	C	41	PHE	0	-0.003	0.007	12.358	0.015	0.015	0.000	0.000	0.000	0.000
27	C	58	CYS	0	-0.116	-0.068	10.140	0.217	0.217	0.000	0.000	0.000	0.000
28	C	43	GLY	0	0.048	0.053	8.559	-0.105	-0.105	0.000	0.000	0.000	0.000
29	C	44	GLY	0	-0.028	-0.017	9.611	-0.053	-0.053	0.000	0.000	0.000	0.000
30	C	45	SER	0	0.028	0.016	10.547	0.011	0.011	0.000	0.000	0.000	0.000
31	C	46	LEU	0	-0.042	-0.014	12.416	-0.037	-0.037	0.000	0.000	0.000	0.000
32	C	47	ILE	0	0.029	0.016	15.700	0.001	0.001	0.000	0.000	0.000	0.000
33	C	48	ASN	0	0.026	-0.005	18.026	-0.030	-0.030	0.000	0.000	0.000	0.000
34	C	49	GLU	-1	-0.846	-0.926	20.287	0.128	0.128	0.000	0.000	0.000	0.000
35	C	50	ASN	0	-0.035	-0.009	22.475	-0.009	-0.009	0.000	0.000	0.000	0.000
36	C	51	TRP	0	-0.025	-0.017	20.820	0.001	0.001	0.000	0.000	0.000	0.000
37	C	52	VAL	0	0.023	0.017	14.771	0.003	0.003	0.000	0.000	0.000	0.000
38	C	53	VAL	0	-0.010	0.012	14.072	-0.015	-0.015	0.000	0.000	0.000	0.000
39	C	54	THR	0	0.011	-0.017	12.698	0.078	0.078	0.000	0.000	0.000	0.000
40	C	55	ALA	0	0.047	0.028	12.818	-0.048	-0.048	0.000	0.000	0.000	0.000
41	C	56	ALA	0	-0.019	-0.008	14.628	-0.040	-0.040	0.000	0.000	0.000	0.000
42	C	57	HIS	1	0.881	0.910	11.890	-1.012	-1.012	0.000	0.000	0.000	0.000
43	C	59	GLY	0	0.043	0.048	15.727	-0.045	-0.045	0.000	0.000	0.000	0.000
44	C	60	VAL	0	-0.001	0.008	17.081	-0.046	-0.046	0.000	0.000	0.000	0.000
45	C	61	THR	0	0.040	0.023	19.608	-0.040	-0.040	0.000	0.000	0.000	0.000
46	C	62	THR	0	0.000	-0.017	22.467	0.005	0.005	0.000	0.000	0.000	0.000
47	C	63	SER	0	-0.039	0.004	24.365	-0.018	-0.018	0.000	0.000	0.000	0.000
48	C	64	ASP	-1	-0.708	-0.833	18.976	0.284	0.284	0.000	0.000	0.000	0.000
49	C	65	VAL	0	-0.041	-0.024	19.384	-0.021	-0.021	0.000	0.000	0.000	0.000
50	C	66	VAL	0	0.023	0.013	15.973	0.037	0.037	0.000	0.000	0.000	0.000
51	C	67	VAL	0	-0.006	0.001	15.174	-0.047	-0.047	0.000	0.000	0.000	0.000
52	C	68	ALA	0	0.011	0.010	14.471	0.049	0.049	0.000	0.000	0.000	0.000
53	C	69	GLY	0	0.048	0.009	14.874	-0.035	-0.035	0.000	0.000	0.000	0.000
54	C	70	GLU	-1	-0.853	-0.900	12.455	0.019	0.019	0.000	0.000	0.000	0.000
55	C	71	PHE	0	-0.025	-0.011	9.181	0.059	0.059	0.000	0.000	0.000	0.000
56	C	72	ASP	-1	-0.785	-0.878	10.541	-0.551	-0.551	0.000	0.000	0.000	0.000
57	C	73	GLN	0	-0.013	-0.022	9.055	0.207	0.207	0.000	0.000	0.000	0.000
58	C	74	GLY	0	0.000	0.017	13.228	0.041	0.041	0.000	0.000	0.000	0.000
59	C	75	SER	0	-0.005	0.017	15.576	0.033	0.033	0.000	0.000	0.000	0.000
60	C	76	SER	0	-0.017	-0.012	17.992	0.026	0.026	0.000	0.000	0.000	0.000
61	C	77	SER	0	-0.038	-0.022	20.526	0.021	0.021	0.000	0.000	0.000	0.000
62	C	78	GLU	-1	-0.707	-0.820	15.129	-0.170	-0.170	0.000	0.000	0.000	0.000
63	C	79	LYS	1	0.917	0.946	19.523	0.058	0.058	0.000	0.000	0.000	0.000
64	C	80	ILE	0	0.020	0.044	16.675	0.016	0.016	0.000	0.000	0.000	0.000
65	C	81	GLN	0	-0.009	-0.009	18.919	0.008	0.008	0.000	0.000	0.000	0.000
66	C	82	LYS	1	0.946	0.974	19.176	-0.018	-0.018	0.000	0.000	0.000	0.000
67	C	83	LEU	0	-0.048	-0.013	19.205	-0.015	-0.015	0.000	0.000	0.000	0.000
68	C	84	LYS	1	1.005	1.000	21.437	-0.084	-0.084	0.000	0.000	0.000	0.000
69	C	85	ILE	0	0.034	0.026	19.642	0.002	0.002	0.000	0.000	0.000	0.000
70	C	86	ALA	0	-0.049	-0.005	23.732	-0.014	-0.014	0.000	0.000	0.000	0.000
71	C	87	LYS	1	0.905	0.934	25.476	-0.162	-0.162	0.000	0.000	0.000	0.000
72	C	88	VAL	0	0.050	0.039	21.749	0.013	0.013	0.000	0.000	0.000	0.000
73	C	89	PHE	0	-0.051	-0.017	22.922	-0.029	-0.029	0.000	0.000	0.000	0.000
74	C	90	LYS	1	0.903	0.955	21.674	-0.303	-0.303	0.000	0.000	0.000	0.000
75	C	91	ASN	0	0.025	0.029	21.899	-0.047	-0.047	0.000	0.000	0.000	0.000
76	C	92	SER	0	0.028	0.010	23.652	0.011	0.011	0.000	0.000	0.000	0.000
77	C	93	LYS	1	0.944	0.962	25.150	-0.230	-0.230	0.000	0.000	0.000	0.000
78	C	94	TYR	0	-0.044	-0.020	18.460	0.020	0.020	0.000	0.000	0.000	0.000
79	C	95	ASN	0	0.008	0.020	22.223	-0.026	-0.026	0.000	0.000	0.000	0.000
80	C	96	SER	0	0.070	0.019	21.861	0.029	0.029	0.000	0.000	0.000	0.000
81	C	97	LEU	0	-0.064	-0.018	22.394	0.009	0.009	0.000	0.000	0.000	0.000
82	C	98	THR	0	-0.028	-0.038	21.697	0.024	0.024	0.000	0.000	0.000	0.000
83	C	99	ILE	0	0.056	0.047	15.830	0.038	0.038	0.000	0.000	0.000	0.000
84	C	100	ASN	0	0.033	0.026	18.103	0.071	0.071	0.000	0.000	0.000	0.000
85	C	101	ASN	0	-0.009	-0.013	19.859	-0.013	-0.013	0.000	0.000	0.000	0.000
86	C	102	ASP	-1	-0.738	-0.837	14.674	0.728	0.728	0.000	0.000	0.000	0.000
87	C	103	ILE	0	-0.015	0.005	15.876	0.062	0.062	0.000	0.000	0.000	0.000
88	C	104	THR	0	0.029	0.002	17.275	-0.067	-0.067	0.000	0.000	0.000	0.000
89	C	105	LEU	0	-0.005	0.008	17.748	0.033	0.033	0.000	0.000	0.000	0.000
90	C	106	LEU	0	0.011	0.006	17.221	-0.026	-0.026	0.000	0.000	0.000	0.000
91	C	107	LYS	1	0.949	0.990	20.791	-0.162	-0.162	0.000	0.000	0.000	0.000
92	C	108	LEU	0	0.027	0.005	19.738	-0.006	-0.006	0.000	0.000	0.000	0.000
93	C	109	SER	0	-0.060	-0.047	23.748	-0.016	-0.016	0.000	0.000	0.000	0.000
94	C	110	THR	0	0.003	0.003	25.533	-0.012	-0.012	0.000	0.000	0.000	0.000
95	C	111	ALA	0	-0.005	0.006	24.431	0.011	0.011	0.000	0.000	0.000	0.000
96	C	112	ALA	0	0.013	0.023	20.382	-0.009	-0.009	0.000	0.000	0.000	0.000
97	C	113	SER	0	-0.016	-0.003	22.280	-0.009	-0.009	0.000	0.000	0.000	0.000
98	C	114	PHE	0	0.008	0.007	19.622	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	115	SER	0	-0.020	0.005	20.248	-0.023	-0.023	0.000	0.000	0.000	0.000
100	C	116	GLN	0	0.036	0.000	20.019	0.004	0.004	0.000	0.000	0.000	0.000
101	C	117	THR	0	0.014	0.030	16.144	0.011	0.011	0.000	0.000	0.000	0.000
102	C	118	VAL	0	-0.022	0.009	15.706	0.020	0.020	0.000	0.000	0.000	0.000
103	C	119	SER	0	0.010	-0.001	16.412	-0.010	-0.010	0.000	0.000	0.000	0.000
104	C	120	ALA	0	0.001	0.009	16.057	0.032	0.032	0.000	0.000	0.000	0.000
105	C	121	VAL	0	0.033	0.037	12.519	-0.028	-0.028	0.000	0.000	0.000	0.000
106	C	122	CYS	0	-0.025	-0.013	15.381	-0.023	-0.023	0.000	0.000	0.000	0.000
107	C	123	LEU	0	0.009	0.001	16.345	0.043	0.043	0.000	0.000	0.000	0.000
108	C	124	PRO	0	0.055	0.061	17.048	-0.033	-0.033	0.000	0.000	0.000	0.000
109	C	125	SER	0	0.007	-0.005	19.951	0.000	0.000	0.000	0.000	0.000	0.000
110	C	126	ALA	0	0.028	0.000	22.483	0.013	0.013	0.000	0.000	0.000	0.000
111	C	127	SER	0	-0.046	-0.020	24.102	0.001	0.001	0.000	0.000	0.000	0.000
112	C	128	ASP	-1	-0.818	-0.889	21.321	0.202	0.202	0.000	0.000	0.000	0.000
113	C	129	ASP	-1	-0.849	-0.923	21.980	0.225	0.225	0.000	0.000	0.000	0.000
114	C	130	PHE	0	-0.018	-0.010	16.587	-0.009	-0.009	0.000	0.000	0.000	0.000
115	C	131	ALA	0	0.033	0.022	18.509	0.019	0.019	0.000	0.000	0.000	0.000
116	C	132	ALA	0	0.047	0.043	17.463	0.017	0.017	0.000	0.000	0.000	0.000
117	C	133	GLY	0	0.001	0.000	16.190	-0.032	-0.032	0.000	0.000	0.000	0.000
118	C	134	THR	0	-0.034	-0.035	14.707	-0.035	-0.035	0.000	0.000	0.000	0.000
119	C	135	THR	0	-0.006	0.002	10.956	0.029	0.029	0.000	0.000	0.000	0.000
120	C	136	CYS	0	-0.022	0.005	10.174	-0.027	-0.027	0.000	0.000	0.000	0.000
121	C	137	VAL	0	0.005	-0.008	5.694	-0.054	-0.054	0.000	0.000	0.000	0.000
122	C	138	THR	0	-0.004	0.013	2.485	-0.455	0.158	0.673	-0.262	-1.024	0.001
123	C	139	THR	0	0.032	0.002	2.354	-0.935	-0.593	3.102	-1.211	-2.233	-0.005
124	C	140	GLY	0	0.009	-0.005	2.816	1.743	0.243	0.914	1.775	-1.189	-0.005
125	C	141	TRP	0	-0.029	-0.001	3.843	-1.592	-1.161	0.008	-0.134	-0.305	-0.001
126	C	142	GLY	0	0.043	0.042	3.604	-1.292	-0.643	0.073	-0.282	-0.439	0.001
127	C	143	LEU	0	0.040	0.026	2.946	-6.064	-4.322	0.672	-1.203	-1.211	-0.009
128	C	144	THR	0	0.031	0.016	1.858	-6.681	-9.410	9.995	-4.180	-3.085	-0.037
129	C	145	ARG	1	0.912	0.939	3.888	2.008	2.117	0.000	-0.020	-0.089	0.000
130	C	146	TYR	-1	-0.893	-0.937	6.548	-0.410	-0.410	0.000	0.000	0.000	0.000
131	C	1303	SO4	-2	-1.725	-1.844	27.008	0.445	0.445	0.000	0.000	0.000	0.000
132	D	1302	SO4	-2	-1.741	-1.843	22.243	0.662	0.662	0.000	0.000	0.000	0.000
133	C	1304	HOH	0	-0.039	-0.022	1.844	-3.076	-8.530	11.416	-3.708	-2.255	-0.026
134	C	1305	HOH	0	0.006	0.004	6.798	-0.037	-0.037	0.000	0.000	0.000	0.000
135	C	1306	HOH	0	-0.041	-0.027	15.291	-0.008	-0.008	0.000	0.000	0.000	0.000
136	C	1307	HOH	0	0.017	-0.003	4.967	-0.083	-0.083	0.000	0.000	0.000	0.000
137	C	1308	HOH	0	-0.015	-0.008	10.660	-0.025	-0.025	0.000	0.000	0.000	0.000
138	C	1309	HOH	0	-0.020	-0.019	13.295	-0.019	-0.019	0.000	0.000	0.000	0.000
139	C	1310	HOH	0	-0.021	-0.021	2.755	-0.677	0.691	0.474	-0.876	-0.967	-0.009
140	C	1311	HOH	0	-0.051	-0.040	15.479	0.003	0.003	0.000	0.000	0.000	0.000
141	C	1312	HOH	0	-0.039	-0.030	17.429	-0.009	-0.009	0.000	0.000	0.000	0.000
142	C	1313	HOH	0	0.005	0.009	18.007	0.007	0.007	0.000	0.000	0.000	0.000
143	C	1314	HOH	0	-0.052	-0.042	17.061	-0.007	-0.007	0.000	0.000	0.000	0.000
144	C	1315	HOH	0	-0.008	-0.002	21.958	0.002	0.002	0.000	0.000	0.000	0.000
145	C	1317	HOH	0	-0.040	-0.031	13.118	0.008	0.008	0.000	0.000	0.000	0.000
146	C	1318	HOH	0	-0.010	-0.010	16.385	0.027	0.027	0.000	0.000	0.000	0.000
147	C	1319	HOH	0	0.019	0.014	8.618	-0.077	-0.077	0.000	0.000	0.000	0.000
148	C	1320	HOH	0	-0.002	-0.014	12.963	-0.024	-0.024	0.000	0.000	0.000	0.000
149	C	1322	HOH	0	-0.005	-0.002	11.546	-0.002	-0.002	0.000	0.000	0.000	0.000
150	C	1323	HOH	0	-0.015	-0.011	3.019	0.022	1.031	0.053	-0.558	-0.504	0.000
151	C	1324	HOH	0	-0.037	-0.028	13.861	-0.018	-0.018	0.000	0.000	0.000	0.000
152	C	1325	HOH	0	-0.049	-0.040	17.062	-0.008	-0.008	0.000	0.000	0.000	0.000
153	C	1326	HOH	0	-0.001	-0.011	5.985	-0.060	-0.060	0.000	0.000	0.000	0.000
154	C	1327	HOH	0	0.000	-0.009	12.672	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	1328	HOH	0	-0.022	-0.013	9.688	0.147	0.147	0.000	0.000	0.000	0.000
156	C	1329	HOH	0	0.005	-0.004	20.397	0.017	0.017	0.000	0.000	0.000	0.000
157	C	1330	HOH	0	-0.043	-0.038	20.290	0.007	0.007	0.000	0.000	0.000	0.000
158	C	1331	HOH	0	-0.070	-0.049	22.438	-0.004	-0.004	0.000	0.000	0.000	0.000
159	C	1332	HOH	0	-0.037	-0.023	24.406	0.000	0.000	0.000	0.000	0.000	0.000
160	C	1333	HOH	0	-0.032	-0.019	15.885	0.017	0.017	0.000	0.000	0.000	0.000
161	C	1334	HOH	0	-0.047	-0.035	19.141	-0.019	-0.019	0.000	0.000	0.000	0.000
162	C	1335	HOH	0	-0.026	-0.024	23.424	-0.006	-0.006	0.000	0.000	0.000	0.000
163	C	1336	HOH	0	-0.021	-0.015	21.173	0.001	0.001	0.000	0.000	0.000	0.000
164	C	1338	HOH	0	-0.042	-0.029	23.649	-0.011	-0.011	0.000	0.000	0.000	0.000
165	C	1339	HOH	0	-0.007	-0.008	20.842	0.017	0.017	0.000	0.000	0.000	0.000
166	C	1341	HOH	0	-0.069	-0.049	23.076	-0.001	-0.001	0.000	0.000	0.000	0.000
167	C	1342	HOH	0	-0.037	-0.018	9.743	0.036	0.036	0.000	0.000	0.000	0.000
168	C	1343	HOH	0	0.006	0.007	21.305	0.004	0.004	0.000	0.000	0.000	0.000
169	C	1344	HOH	0	-0.047	-0.030	26.348	-0.002	-0.002	0.000	0.000	0.000	0.000
170	C	1345	HOH	0	0.034	0.031	24.252	0.010	0.010	0.000	0.000	0.000	0.000
171	C	1346	HOH	0	-0.071	-0.051	18.869	-0.006	-0.006	0.000	0.000	0.000	0.000
172	C	1347	HOH	0	-0.040	-0.024	25.970	0.000	0.000	0.000	0.000	0.000	0.000
173	C	1348	HOH	0	-0.024	-0.019	7.505	0.027	0.027	0.000	0.000	0.000	0.000
174	C	1350	HOH	0	0.001	-0.006	16.022	0.019	0.019	0.000	0.000	0.000	0.000
175	C	1351	HOH	0	0.006	-0.001	25.798	0.009	0.009	0.000	0.000	0.000	0.000
176	C	1352	HOH	0	0.029	0.016	19.800	0.004	0.004	0.000	0.000	0.000	0.000
177	C	1354	HOH	0	-0.025	-0.020	21.628	0.008	0.008	0.000	0.000	0.000	0.000
178	C	1355	HOH	0	-0.019	-0.010	19.868	0.022	0.022	0.000	0.000	0.000	0.000
179	C	1357	HOH	0	-0.021	-0.017	15.373	0.028	0.028	0.000	0.000	0.000	0.000
180	C	1362	HOH	0	-0.061	-0.041	13.631	0.041	0.041	0.000	0.000	0.000	0.000
181	C	1363	HOH	0	-0.038	-0.038	21.589	-0.008	-0.008	0.000	0.000	0.000	0.000
182	C	1368	HOH	0	-0.012	-0.012	18.755	0.010	0.010	0.000	0.000	0.000	0.000
183	C	1369	HOH	0	0.020	0.016	25.588	-0.001	-0.001	0.000	0.000	0.000	0.000
184	C	1370	HOH	0	0.019	0.013	20.053	0.003	0.003	0.000	0.000	0.000	0.000
185	C	1371	HOH	0	-0.029	-0.022	23.702	-0.011	-0.011	0.000	0.000	0.000	0.000
186	C	1372	HOH	0	0.014	0.010	22.086	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	1373	HOH	0	0.023	0.018	22.628	0.001	0.001	0.000	0.000	0.000	0.000
188	C	1374	HOH	0	-0.030	-0.025	27.752	0.000	0.000	0.000	0.000	0.000	0.000
189	C	1375	HOH	0	0.015	0.003	28.870	0.003	0.003	0.000	0.000	0.000	0.000
190	C	1376	HOH	0	-0.034	-0.015	22.464	0.007	0.007	0.000	0.000	0.000	0.000
191	C	1378	HOH	0	0.025	0.024	7.529	-0.237	-0.237	0.000	0.000	0.000	0.000
192	C	1380	HOH	0	-0.019	-0.018	11.496	0.022	0.022	0.000	0.000	0.000	0.000
193	C	1381	HOH	0	0.014	0.010	27.499	0.006	0.006	0.000	0.000	0.000	0.000
194	C	1382	HOH	0	-0.043	-0.031	23.679	0.003	0.003	0.000	0.000	0.000	0.000
195	C	1384	HOH	0	-0.032	-0.028	13.027	-0.004	-0.004	0.000	0.000	0.000	0.000
196	C	1385	HOH	0	0.057	0.032	24.238	0.007	0.007	0.000	0.000	0.000	0.000
197	C	1386	HOH	0	-0.039	-0.021	22.105	-0.009	-0.009	0.000	0.000	0.000	0.000
198	C	1387	HOH	0	-0.024	-0.020	9.753	-0.005	-0.005	0.000	0.000	0.000	0.000
199	C	1388	HOH	0	-0.008	-0.011	24.956	0.002	0.002	0.000	0.000	0.000	0.000
200	C	1389	HOH	0	-0.047	-0.030	19.044	-0.003	-0.003	0.000	0.000	0.000	0.000
201	C	1391	HOH	0	-0.028	-0.027	18.209	0.008	0.008	0.000	0.000	0.000	0.000
202	C	1393	HOH	0	-0.011	-0.009	26.282	0.000	0.000	0.000	0.000	0.000	0.000
203	C	1394	HOH	0	0.010	0.017	23.028	0.000	0.000	0.000	0.000	0.000	0.000
204	C	1396	HOH	0	0.023	0.017	27.727	0.007	0.007	0.000	0.000	0.000	0.000
205	C	1397	HOH	0	-0.047	-0.024	7.631	0.154	0.154	0.000	0.000	0.000	0.000
206	C	1398	HOH	0	0.041	0.023	22.977	0.005	0.005	0.000	0.000	0.000	0.000
207	C	1400	HOH	0	-0.029	-0.020	20.715	-0.009	-0.009	0.000	0.000	0.000	0.000
208	C	1401	HOH	0	-0.026	-0.022	7.459	0.151	0.151	0.000	0.000	0.000	0.000
209	C	1402	HOH	0	0.022	0.010	25.885	-0.002	-0.002	0.000	0.000	0.000	0.000
210	C	1403	HOH	0	-0.052	-0.035	24.432	-0.006	-0.006	0.000	0.000	0.000	0.000
211	C	1404	HOH	0	-0.002	0.007	29.618	0.002	0.002	0.000	0.000	0.000	0.000
212	C	1405	HOH	0	-0.032	-0.022	29.314	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	1406	HOH	0	-0.037	-0.025	20.957	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	1410	HOH	0	0.016	0.018	20.195	0.005	0.005	0.000	0.000	0.000	0.000
215	C	1411	HOH	0	-0.073	-0.061	15.737	0.000	0.000	0.000	0.000	0.000	0.000
216	C	1412	HOH	0	-0.052	-0.038	26.458	0.000	0.000	0.000	0.000	0.000	0.000
217	C	1414	HOH	0	-0.026	-0.014	30.029	-0.004	-0.004	0.000	0.000	0.000	0.000
218	C	1415	HOH	0	-0.039	-0.025	21.085	-0.004	-0.004	0.000	0.000	0.000	0.000
219	C	1416	HOH	0	-0.041	-0.030	6.620	-0.067	-0.067	0.000	0.000	0.000	0.000
220	C	1417	HOH	0	0.030	0.022	16.261	0.010	0.010	0.000	0.000	0.000	0.000
221	C	1419	HOH	0	0.072	0.034	21.319	-0.008	-0.008	0.000	0.000	0.000	0.000
222	C	1420	HOH	0	-0.037	-0.024	19.662	-0.009	-0.009	0.000	0.000	0.000	0.000
223	C	1422	HOH	0	-0.041	-0.026	26.446	-0.006	-0.006	0.000	0.000	0.000	0.000
224	C	1424	HOH	0	-0.032	-0.015	22.352	0.001	0.001	0.000	0.000	0.000	0.000
225	C	1431	HOH	0	0.017	0.007	20.934	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	1432	HOH	0	0.016	0.025	12.766	0.034	0.034	0.000	0.000	0.000	0.000
227	C	1434	HOH	0	-0.039	-0.028	20.197	-0.009	-0.009	0.000	0.000	0.000	0.000
228	C	1435	HOH	0	0.021	0.000	25.673	0.004	0.004	0.000	0.000	0.000	0.000
229	C	1437	HOH	0	-0.012	-0.009	19.697	-0.008	-0.008	0.000	0.000	0.000	0.000
230	C	1438	HOH	0	0.003	0.003	21.562	0.008	0.008	0.000	0.000	0.000	0.000
231	C	1439	HOH	0	-0.039	-0.021	8.929	-0.135	-0.135	0.000	0.000	0.000	0.000
232	C	1440	HOH	0	-0.052	-0.042	20.493	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	1441	HOH	0	-0.045	-0.035	26.141	-0.005	-0.005	0.000	0.000	0.000	0.000
234	C	1442	HOH	0	-0.013	-0.012	21.902	0.009	0.009	0.000	0.000	0.000	0.000
235	C	1443	HOH	0	-0.038	-0.021	27.396	-0.007	-0.007	0.000	0.000	0.000	0.000
236	C	1445	HOH	0	-0.043	-0.030	27.015	-0.006	-0.006	0.000	0.000	0.000	0.000
237	C	1447	HOH	0	-0.001	0.006	23.033	-0.003	-0.003	0.000	0.000	0.000	0.000
238	C	1448	HOH	0	0.024	0.016	20.276	0.002	0.002	0.000	0.000	0.000	0.000
239	C	1450	HOH	0	0.022	0.023	11.985	-0.007	-0.007	0.000	0.000	0.000	0.000
240	C	1451	HOH	0	-0.019	-0.015	27.806	-0.001	-0.001	0.000	0.000	0.000	0.000
241	C	1452	HOH	0	-0.038	-0.028	26.903	0.002	0.002	0.000	0.000	0.000	0.000
242	C	1453	HOH	0	-0.054	-0.038	25.893	-0.003	-0.003	0.000	0.000	0.000	0.000
243	C	1454	HOH	0	-0.047	-0.029	6.476	0.086	0.086	0.000	0.000	0.000	0.000
244	C	1462	HOH	0	0.015	0.012	13.465	0.009	0.009	0.000	0.000	0.000	0.000
245	C	1464	HOH	0	-0.026	-0.017	21.219	-0.008	-0.008	0.000	0.000	0.000	0.000
246	C	1467	HOH	0	-0.016	-0.016	29.395	0.002	0.002	0.000	0.000	0.000	0.000
247	C	1468	HOH	0	-0.027	-0.023	24.433	-0.002	-0.002	0.000	0.000	0.000	0.000
248	C	1470	HOH	0	-0.016	-0.017	18.447	0.004	0.004	0.000	0.000	0.000	0.000
249	C	1474	HOH	0	-0.044	-0.029	25.309	-0.004	-0.004	0.000	0.000	0.000	0.000
250	E	1302	HOH	0	-0.011	0.003	11.106	0.022	0.022	0.000	0.000	0.000	0.000
251	E	1305	HOH	0	0.005	0.006	6.396	-0.050	-0.050	0.000	0.000	0.000	0.000
252	E	1307	HOH	0	-0.001	-0.003	10.259	-0.039	-0.039	0.000	0.000	0.000	0.000
253	E	1310	HOH	0	0.027	0.019	25.807	0.005	0.005	0.000	0.000	0.000	0.000
254	E	1347	HOH	0	-0.042	-0.017	6.242	0.074	0.074	0.000	0.000	0.000	0.000
255	E	1397	HOH	0	0.030	0.020	27.905	0.003	0.003	0.000	0.000	0.000	0.000
256	E	1408	HOH	0	-0.047	-0.032	13.879	-0.015	-0.015	0.000	0.000	0.000	0.000
257	D	2355	HOH	0	-0.031	-0.027	19.537	0.004	0.004	0.000	0.000	0.000	0.000
258	D	2373	HOH	0	0.013	0.004	12.570	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:16:ILE)