FMO DATABASE

FMODB ID: R56Y8

Calculation Name: 3EUH-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EUH

Chain ID: C

ChEMBL ID:

UniProt ID: P22524

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2401931.327529
FMO2-HF: Nuclear repulsion	2318275.710396
FMO2-HF: Total energy	-83655.617133
FMO2-MP2: Total energy	-83899.064732

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:19:MET)

Summations of interaction energy for fragment #1(C:19: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.
-7.429	-0.311	5.656	-3.256	-9.515	-0.015

Interaction energy analysis for fragmet #1(C:19:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.020

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	21	VAL	0	0.060	0.010	2.613	-3.785	-1.310	0.680	-1.302	-1.853	-0.013
4	C	22	LYS	1	1.013	1.008	5.140	1.115	1.312	-0.001	-0.007	-0.189	0.000
5	C	23	LEU	0	0.026	0.031	2.304	-1.361	-0.176	2.470	-0.652	-3.002	-0.006
6	C	24	ALA	0	0.016	0.000	3.260	0.492	2.099	0.642	-0.685	-1.563	-0.003
7	C	25	GLN	0	-0.049	-0.016	4.082	0.059	-0.126	0.053	0.351	-0.219	-0.001
8	C	26	ALA	0	0.009	0.000	7.395	0.128	0.128	0.000	0.000	0.000	0.000
9	C	27	LEU	0	-0.020	-0.037	3.199	-0.895	-0.199	0.283	-0.182	-0.797	-0.001
10	C	28	ALA	0	-0.044	0.002	7.124	-0.152	-0.152	0.000	0.000	0.000	0.000
11	C	29	ASN	0	0.000	0.017	9.017	-0.100	-0.100	0.000	0.000	0.000	0.000
12	C	30	PRO	0	0.002	-0.019	11.972	0.030	0.030	0.000	0.000	0.000	0.000
13	C	31	LEU	0	-0.008	0.000	14.660	0.003	0.003	0.000	0.000	0.000	0.000
14	C	32	PHE	0	0.008	0.011	8.554	0.029	0.029	0.000	0.000	0.000	0.000
15	C	33	PRO	0	0.040	0.030	11.400	-0.003	-0.003	0.000	0.000	0.000	0.000
16	C	34	ALA	0	0.032	0.010	13.090	-0.001	-0.001	0.000	0.000	0.000	0.000
17	C	35	LEU	0	0.027	0.024	14.641	-0.001	-0.001	0.000	0.000	0.000	0.000
18	C	36	ASP	-1	-0.785	-0.862	11.241	0.165	0.165	0.000	0.000	0.000	0.000
19	C	37	SER	0	-0.035	-0.030	13.710	-0.005	-0.005	0.000	0.000	0.000	0.000
20	C	38	ALA	0	-0.009	0.002	16.383	-0.003	-0.003	0.000	0.000	0.000	0.000
21	C	39	LEU	0	0.027	0.029	14.286	-0.003	-0.003	0.000	0.000	0.000	0.000
22	C	40	ARG	1	0.822	0.917	10.030	-0.143	-0.143	0.000	0.000	0.000	0.000
23	C	41	SER	0	-0.139	-0.067	17.120	-0.005	-0.005	0.000	0.000	0.000	0.000
24	C	42	GLY	0	-0.008	-0.014	19.944	-0.007	-0.007	0.000	0.000	0.000	0.000
25	C	43	ARG	1	0.748	0.875	21.052	-0.034	-0.034	0.000	0.000	0.000	0.000
26	C	44	HIS	0	-0.033	0.006	20.817	0.009	0.009	0.000	0.000	0.000	0.000
27	C	45	ILE	0	0.000	-0.010	18.961	-0.004	-0.004	0.000	0.000	0.000	0.000
28	C	46	GLY	0	0.067	0.027	21.977	0.000	0.000	0.000	0.000	0.000	0.000
29	C	47	LEU	0	-0.025	-0.027	24.388	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	48	ASP	-1	-0.918	-0.958	26.225	0.001	0.001	0.000	0.000	0.000	0.000
31	C	49	GLU	-1	-0.870	-0.914	22.469	0.023	0.023	0.000	0.000	0.000	0.000
32	C	50	LEU	0	0.024	-0.004	22.810	0.001	0.001	0.000	0.000	0.000	0.000
33	C	51	ASP	-1	-0.858	-0.921	20.422	-0.036	-0.036	0.000	0.000	0.000	0.000
34	C	52	ASN	0	-0.024	-0.020	18.303	0.001	0.001	0.000	0.000	0.000	0.000
35	C	53	HIS	0	-0.040	-0.032	18.108	-0.002	-0.002	0.000	0.000	0.000	0.000
36	C	54	ALA	0	0.027	0.024	19.550	-0.005	-0.005	0.000	0.000	0.000	0.000
37	C	55	PHE	0	-0.026	-0.017	10.824	-0.016	-0.016	0.000	0.000	0.000	0.000
38	C	56	LEU	0	-0.024	-0.028	14.293	-0.007	-0.007	0.000	0.000	0.000	0.000
39	C	57	MET	0	-0.049	-0.024	15.129	-0.002	-0.002	0.000	0.000	0.000	0.000
40	C	58	ASP	-1	-0.979	-0.967	14.214	-0.228	-0.228	0.000	0.000	0.000	0.000
41	C	59	PHE	0	-0.029	-0.026	9.034	-0.047	-0.047	0.000	0.000	0.000	0.000
42	C	60	GLN	0	0.009	0.013	10.930	0.026	0.026	0.000	0.000	0.000	0.000
43	C	61	GLU	-1	-0.883	-0.950	10.981	-0.173	-0.173	0.000	0.000	0.000	0.000
44	C	62	TYR	0	0.019	-0.005	6.048	-0.107	-0.107	0.000	0.000	0.000	0.000
45	C	63	LEU	0	-0.006	-0.014	7.601	0.182	0.182	0.000	0.000	0.000	0.000
46	C	64	GLU	-1	-0.924	-0.960	9.283	0.136	0.136	0.000	0.000	0.000	0.000
47	C	65	GLU	-1	-0.928	-0.966	7.061	0.251	0.251	0.000	0.000	0.000	0.000
48	C	66	PHE	0	-0.080	-0.040	3.977	-0.063	0.131	0.000	-0.016	-0.177	0.000
49	C	67	TYR	0	-0.001	-0.070	6.642	0.002	0.002	0.000	0.000	0.000	0.000
50	C	68	ALA	0	0.048	0.044	10.081	-0.021	-0.021	0.000	0.000	0.000	0.000
51	C	69	ARG	1	0.894	0.959	2.049	-2.539	-1.590	1.529	-0.763	-1.715	0.009
52	C	70	TYR	0	-0.031	-0.010	8.052	-0.050	-0.050	0.000	0.000	0.000	0.000
53	C	71	ASN	0	-0.060	-0.017	12.198	-0.016	-0.016	0.000	0.000	0.000	0.000
54	C	72	VAL	0	-0.018	-0.024	13.622	-0.035	-0.035	0.000	0.000	0.000	0.000
55	C	73	GLU	-1	-0.878	-0.917	13.851	0.162	0.162	0.000	0.000	0.000	0.000
56	C	74	LEU	0	0.006	0.016	12.895	-0.015	-0.015	0.000	0.000	0.000	0.000
57	C	75	ILE	0	0.006	0.003	15.350	-0.006	-0.006	0.000	0.000	0.000	0.000
58	C	76	ARG	1	0.954	0.989	18.903	-0.003	-0.003	0.000	0.000	0.000	0.000
59	C	77	ALA	0	-0.007	-0.003	20.732	0.000	0.000	0.000	0.000	0.000	0.000
60	C	78	PRO	0	0.007	0.011	24.396	-0.006	-0.006	0.000	0.000	0.000	0.000
61	C	79	GLU	-1	-0.825	-0.902	27.091	0.019	0.019	0.000	0.000	0.000	0.000
62	C	80	GLY	0	-0.049	-0.022	24.476	-0.004	-0.004	0.000	0.000	0.000	0.000
63	C	81	PHE	0	0.013	0.045	23.252	-0.002	-0.002	0.000	0.000	0.000	0.000
64	C	82	PHE	0	0.005	-0.009	17.416	0.007	0.007	0.000	0.000	0.000	0.000
65	C	83	TYR	0	-0.038	-0.082	19.228	-0.005	-0.005	0.000	0.000	0.000	0.000
66	C	84	LEU	0	0.000	0.021	14.063	0.007	0.007	0.000	0.000	0.000	0.000
67	C	85	ARG	1	0.833	0.885	17.775	-0.111	-0.111	0.000	0.000	0.000	0.000
68	C	86	PRO	0	-0.047	-0.026	18.019	0.011	0.011	0.000	0.000	0.000	0.000
69	C	87	ARG	1	0.994	1.000	16.655	-0.200	-0.200	0.000	0.000	0.000	0.000
70	C	88	SER	0	-0.035	-0.030	20.204	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	89	THR	0	-0.023	-0.023	17.910	-0.005	-0.005	0.000	0.000	0.000	0.000
72	C	90	THR	0	-0.033	-0.024	17.127	0.022	0.022	0.000	0.000	0.000	0.000
73	C	91	LEU	0	0.008	0.007	13.364	-0.011	-0.011	0.000	0.000	0.000	0.000
74	C	92	ILE	0	-0.040	-0.012	13.137	-0.012	-0.012	0.000	0.000	0.000	0.000
75	C	93	PRO	0	0.010	0.015	17.272	0.000	0.000	0.000	0.000	0.000	0.000
76	C	94	ARG	1	1.000	0.996	21.093	-0.091	-0.091	0.000	0.000	0.000	0.000
77	C	95	SER	0	-0.059	-0.038	23.022	-0.006	-0.006	0.000	0.000	0.000	0.000
78	C	96	VAL	0	-0.010	-0.008	26.343	0.003	0.003	0.000	0.000	0.000	0.000
79	C	97	LEU	0	-0.038	-0.004	29.254	-0.002	-0.002	0.000	0.000	0.000	0.000
80	C	98	SER	0	0.000	-0.018	31.549	0.000	0.000	0.000	0.000	0.000	0.000
81	C	99	GLU	-1	-0.813	-0.937	35.205	0.034	0.034	0.000	0.000	0.000	0.000
82	C	100	LEU	0	-0.003	0.007	37.833	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	101	ASP	-1	-0.782	-0.864	33.552	0.033	0.033	0.000	0.000	0.000	0.000
84	C	102	MET	0	0.044	0.031	32.816	-0.001	-0.001	0.000	0.000	0.000	0.000
85	C	103	MET	0	-0.044	-0.010	35.754	-0.002	-0.002	0.000	0.000	0.000	0.000
86	C	104	VAL	0	0.037	0.010	36.639	-0.002	-0.002	0.000	0.000	0.000	0.000
87	C	105	GLY	0	0.018	-0.014	34.535	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	106	LYS	1	0.808	0.860	35.276	-0.032	-0.032	0.000	0.000	0.000	0.000
89	C	107	ILE	0	0.019	0.043	37.518	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	108	LEU	0	-0.029	-0.011	34.234	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	109	CYS	0	-0.015	-0.032	35.087	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	110	TYR	0	-0.035	-0.002	36.588	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	111	LEU	0	-0.014	-0.019	39.935	-0.002	-0.002	0.000	0.000	0.000	0.000
94	C	112	TYR	0	-0.055	-0.022	33.469	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	113	LEU	0	-0.027	-0.010	36.927	-0.001	-0.001	0.000	0.000	0.000	0.000
96	C	114	SER	0	0.016	0.018	40.326	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	115	PRO	0	0.019	0.006	43.786	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	116	GLU	-1	-0.954	-0.979	45.558	0.003	0.003	0.000	0.000	0.000	0.000
99	C	117	ARG	1	0.868	0.925	43.934	-0.008	-0.008	0.000	0.000	0.000	0.000
100	C	118	LEU	0	-0.007	0.013	42.657	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	119	ALA	0	0.015	0.020	44.187	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	120	ASN	0	-0.056	-0.035	43.018	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	121	GLU	-1	-0.953	-0.959	40.816	-0.006	-0.006	0.000	0.000	0.000	0.000
104	C	122	GLY	0	-0.019	-0.009	38.174	0.000	0.000	0.000	0.000	0.000	0.000
105	C	123	ILE	0	-0.083	-0.054	38.183	0.002	0.002	0.000	0.000	0.000	0.000
106	C	124	PHE	0	0.060	0.024	39.387	0.000	0.000	0.000	0.000	0.000	0.000
107	C	125	THR	0	0.003	-0.017	41.193	0.000	0.000	0.000	0.000	0.000	0.000
108	C	126	GLN	0	-0.033	-0.041	39.906	0.002	0.002	0.000	0.000	0.000	0.000
109	C	127	GLN	0	-0.061	-0.021	43.069	0.001	0.001	0.000	0.000	0.000	0.000
110	C	128	GLU	-1	-0.817	-0.914	44.312	0.006	0.006	0.000	0.000	0.000	0.000
111	C	129	LEU	0	-0.024	-0.006	39.490	0.001	0.001	0.000	0.000	0.000	0.000
112	C	130	TYR	0	-0.013	-0.028	43.088	0.001	0.001	0.000	0.000	0.000	0.000
113	C	131	ASP	-1	-0.838	-0.922	45.282	0.010	0.010	0.000	0.000	0.000	0.000
114	C	132	GLU	-1	-0.866	-0.946	44.439	0.012	0.012	0.000	0.000	0.000	0.000
115	C	133	LEU	0	-0.041	-0.042	42.684	0.001	0.001	0.000	0.000	0.000	0.000
116	C	134	LEU	0	-0.051	-0.047	45.219	0.001	0.001	0.000	0.000	0.000	0.000
117	C	135	THR	0	-0.035	0.002	48.649	0.000	0.000	0.000	0.000	0.000	0.000
118	C	136	LEU	0	-0.026	-0.007	44.429	0.000	0.000	0.000	0.000	0.000	0.000
119	C	137	ALA	0	-0.034	-0.001	45.220	0.001	0.001	0.000	0.000	0.000	0.000
120	C	138	ASP	-1	-0.825	-0.938	47.210	0.019	0.019	0.000	0.000	0.000	0.000
121	C	139	GLU	-1	-0.927	-0.970	49.379	0.015	0.015	0.000	0.000	0.000	0.000
122	C	140	ALA	0	0.006	0.008	50.328	0.000	0.000	0.000	0.000	0.000	0.000
123	C	141	LYS	1	0.922	0.953	46.056	-0.026	-0.026	0.000	0.000	0.000	0.000
124	C	142	LEU	0	0.006	0.007	43.811	0.001	0.001	0.000	0.000	0.000	0.000
125	C	143	LEU	0	0.009	-0.004	46.360	0.001	0.001	0.000	0.000	0.000	0.000
126	C	144	LYS	1	0.926	0.970	48.172	-0.022	-0.022	0.000	0.000	0.000	0.000
127	C	145	LEU	0	-0.032	0.007	41.754	0.001	0.001	0.000	0.000	0.000	0.000
128	C	146	VAL	0	-0.108	-0.046	44.434	0.001	0.001	0.000	0.000	0.000	0.000
129	C	147	ASN	0	-0.024	-0.010	46.130	0.001	0.001	0.000	0.000	0.000	0.000
130	C	148	ASN	0	0.000	0.004	48.951	0.001	0.001	0.000	0.000	0.000	0.000
131	C	149	ARG	1	0.913	0.950	50.257	-0.020	-0.020	0.000	0.000	0.000	0.000
132	C	150	SER	0	0.034	0.017	52.291	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	151	THR	0	-0.013	-0.011	53.819	0.001	0.001	0.000	0.000	0.000	0.000
134	C	152	GLY	0	0.044	0.025	55.004	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	153	SER	0	-0.004	-0.006	54.841	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	154	ASP	-1	-0.880	-0.931	54.398	0.012	0.012	0.000	0.000	0.000	0.000
137	C	155	VAL	0	0.005	0.007	52.919	0.000	0.000	0.000	0.000	0.000	0.000
138	C	156	ASP	-1	-0.836	-0.952	50.760	0.018	0.018	0.000	0.000	0.000	0.000
139	C	157	ARG	1	0.994	1.004	49.475	-0.012	-0.012	0.000	0.000	0.000	0.000
140	C	158	GLN	0	0.062	0.038	49.075	0.000	0.000	0.000	0.000	0.000	0.000
141	C	159	LYS	1	0.836	0.913	45.905	-0.017	-0.017	0.000	0.000	0.000	0.000
142	C	160	LEU	0	-0.018	-0.006	44.698	0.001	0.001	0.000	0.000	0.000	0.000
143	C	161	GLN	0	-0.012	-0.006	44.330	0.001	0.001	0.000	0.000	0.000	0.000
144	C	162	GLU	-1	-0.841	-0.904	43.548	0.016	0.016	0.000	0.000	0.000	0.000
145	C	163	LYS	1	0.924	0.959	40.715	-0.024	-0.024	0.000	0.000	0.000	0.000
146	C	164	VAL	0	0.037	0.019	39.684	0.001	0.001	0.000	0.000	0.000	0.000
147	C	165	ARG	1	0.960	0.987	39.224	-0.012	-0.012	0.000	0.000	0.000	0.000
148	C	166	SER	0	-0.057	-0.039	37.071	0.000	0.000	0.000	0.000	0.000	0.000
149	C	167	SER	0	-0.049	-0.028	35.369	0.001	0.001	0.000	0.000	0.000	0.000
150	C	168	LEU	0	0.031	0.041	34.334	0.002	0.002	0.000	0.000	0.000	0.000
151	C	169	ASN	0	0.008	0.000	33.693	0.002	0.002	0.000	0.000	0.000	0.000
152	C	170	ARG	1	0.855	0.912	30.116	-0.033	-0.033	0.000	0.000	0.000	0.000
153	C	171	LEU	0	0.040	0.010	29.567	0.003	0.003	0.000	0.000	0.000	0.000
154	C	172	ARG	1	0.904	0.978	29.165	-0.021	-0.021	0.000	0.000	0.000	0.000
155	C	173	ARG	1	0.903	0.958	26.780	-0.034	-0.034	0.000	0.000	0.000	0.000
156	C	174	LEU	0	0.015	-0.001	25.202	0.002	0.002	0.000	0.000	0.000	0.000
157	C	175	GLY	0	0.006	0.005	25.360	0.003	0.003	0.000	0.000	0.000	0.000
158	C	176	MET	0	-0.073	-0.006	26.661	-0.003	-0.003	0.000	0.000	0.000	0.000
159	C	177	VAL	0	0.009	0.004	29.571	-0.003	-0.003	0.000	0.000	0.000	0.000
160	C	178	TRP	0	0.016	0.017	26.510	0.002	0.002	0.000	0.000	0.000	0.000
161	C	179	PHE	0	-0.012	-0.034	32.194	0.000	0.000	0.000	0.000	0.000	0.000
162	C	180	MET	0	-0.011	-0.015	34.623	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	181	GLY	0	0.019	0.021	37.196	-0.002	-0.002	0.000	0.000	0.000	0.000
164	C	182	HIS	0	-0.018	-0.011	37.199	0.002	0.002	0.000	0.000	0.000	0.000
165	C	183	ASP	-1	-0.836	-0.912	38.799	0.008	0.008	0.000	0.000	0.000	0.000
166	C	184	SER	0	-0.032	-0.015	38.006	0.001	0.001	0.000	0.000	0.000	0.000
167	C	185	SER	0	-0.084	-0.034	39.072	0.001	0.001	0.000	0.000	0.000	0.000
168	C	186	LYS	1	0.980	0.989	40.645	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	187	PHE	0	0.006	-0.014	35.799	0.000	0.000	0.000	0.000	0.000	0.000
170	C	188	ARG	1	1.005	1.018	33.580	0.001	0.001	0.000	0.000	0.000	0.000
171	C	189	ILE	0	-0.034	-0.005	33.854	0.002	0.002	0.000	0.000	0.000	0.000
172	C	190	THR	0	0.044	0.040	27.897	-0.003	-0.003	0.000	0.000	0.000	0.000
173	C	191	GLU	-1	-0.724	-0.874	27.198	0.011	0.011	0.000	0.000	0.000	0.000
174	C	192	SER	0	0.012	-0.030	25.806	0.002	0.002	0.000	0.000	0.000	0.000
175	C	193	VAL	0	0.016	0.016	27.933	0.005	0.005	0.000	0.000	0.000	0.000
176	C	194	PHE	0	0.026	-0.011	30.139	0.001	0.001	0.000	0.000	0.000	0.000
177	C	195	ARG	1	0.843	0.920	24.739	-0.059	-0.059	0.000	0.000	0.000	0.000
178	C	196	PHE	0	-0.032	0.003	29.800	0.002	0.002	0.000	0.000	0.000	0.000
179	C	197	GLY	0	0.015	0.017	33.080	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	198	ALA	0	0.014	0.002	30.624	-0.001	-0.001	0.000	0.000	0.000	0.000
181	C	199	ASP	-1	-0.937	-0.960	32.639	0.035	0.035	0.000	0.000	0.000	0.000
182	C	200	VAL	0	-0.014	-0.024	35.483	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	201	ARG	1	0.782	0.895	31.535	-0.024	-0.024	0.000	0.000	0.000	0.000
184	C	202	ALA	0	-0.031	-0.014	33.870	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	203	GLY	0	0.024	0.001	35.781	0.001	0.001	0.000	0.000	0.000	0.000
186	C	204	ASP	-1	-0.892	-0.943	37.165	0.036	0.036	0.000	0.000	0.000	0.000
187	C	205	ASP	-1	-0.879	-0.921	40.313	0.031	0.031	0.000	0.000	0.000	0.000
188	C	206	PRO	0	0.087	0.022	39.596	0.003	0.003	0.000	0.000	0.000	0.000
189	C	207	ARG	1	0.923	0.951	38.571	-0.030	-0.030	0.000	0.000	0.000	0.000
190	C	208	GLU	-1	-0.923	-0.940	38.630	0.042	0.042	0.000	0.000	0.000	0.000
191	C	209	ALA	0	0.021	0.001	35.076	0.004	0.004	0.000	0.000	0.000	0.000
192	C	210	GLN	0	0.015	0.004	33.823	0.005	0.005	0.000	0.000	0.000	0.000
193	C	211	ARG	1	0.895	0.953	33.684	-0.045	-0.045	0.000	0.000	0.000	0.000
194	C	212	ARG	1	0.847	0.907	27.390	-0.061	-0.061	0.000	0.000	0.000	0.000
195	C	213	LEU	0	0.001	-0.008	29.449	0.006	0.006	0.000	0.000	0.000	0.000
196	C	214	ILE	0	-0.050	-0.021	28.829	0.005	0.005	0.000	0.000	0.000	0.000
197	C	215	ARG	1	0.879	0.945	28.365	-0.070	-0.070	0.000	0.000	0.000	0.000
198	C	216	ASP	-1	-0.823	-0.904	25.391	0.087	0.087	0.000	0.000	0.000	0.000
199	C	217	GLY	0	-0.023	-0.004	24.209	0.006	0.006	0.000	0.000	0.000	0.000
200	C	218	GLU	-1	-0.817	-0.844	24.481	0.069	0.069	0.000	0.000	0.000	0.000
201	C	219	ALA	0	-0.019	-0.015	26.508	-0.005	-0.005	0.000	0.000	0.000	0.000
202	C	220	MET	0	0.010	0.008	29.362	0.008	0.008	0.000	0.000	0.000	0.000
203	C	221	PRO	0	-0.019	0.006	31.389	-0.003	-0.003	0.000	0.000	0.000	0.000
204	C	222	ILE	0	-0.014	-0.005	35.153	0.002	0.002	0.000	0.000	0.000	0.000
205	C	223	GLU	-1	-0.916	-0.946	37.263	0.040	0.040	0.000	0.000	0.000	0.000
206	C	224	ASN	0	-0.054	-0.032	40.184	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:19:MET)