FMO DATABASE

FMODB ID: K3J23

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	OptAll
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	-2408305.869108
FMO2-HF: Nuclear repulsion	2324647.781375
FMO2-HF: Total energy	-83658.087733
FMO2-MP2: Total energy	-83901.342584

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.
-12.145	-14.716	18.623	-6.539	-9.512	0.017

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 : 0.027 / q_NPA : 0.041

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	0.042	0.011	3.313	-1.835	0.109	0.040	-0.953	-1.032	0.001
4	C	22	LYS	1	0.829	0.906	5.734	1.251	1.251	0.000	0.000	0.000	0.000
5	C	23	LEU	0	0.024	0.013	2.548	0.991	0.191	4.922	-0.956	-3.166	-0.009
6	C	24	ALA	0	-0.017	-0.012	3.334	0.138	0.989	0.031	-0.247	-0.635	-0.001
7	C	25	GLN	0	-0.024	-0.017	4.211	0.892	1.088	0.001	-0.036	-0.161	0.000
8	C	26	ALA	0	0.017	0.012	7.217	0.357	0.357	0.000	0.000	0.000	0.000
9	C	27	LEU	0	-0.024	-0.025	3.754	-0.062	0.310	0.019	-0.061	-0.329	0.000
10	C	28	ALA	0	-0.039	-0.008	7.144	0.076	0.076	0.000	0.000	0.000	0.000
11	C	29	ASN	0	-0.003	0.012	8.901	0.149	0.149	0.000	0.000	0.000	0.000
12	C	30	PRO	0	0.011	-0.014	11.989	0.123	0.123	0.000	0.000	0.000	0.000
13	C	31	LEU	0	0.020	0.021	14.976	0.065	0.065	0.000	0.000	0.000	0.000
14	C	32	PHE	0	0.011	0.017	8.721	0.095	0.095	0.000	0.000	0.000	0.000
15	C	33	PRO	0	0.021	0.014	12.156	0.132	0.132	0.000	0.000	0.000	0.000
16	C	34	ALA	0	0.010	0.009	13.348	0.074	0.074	0.000	0.000	0.000	0.000
17	C	35	LEU	0	0.024	0.021	15.379	0.040	0.040	0.000	0.000	0.000	0.000
18	C	36	ASP	-1	-0.736	-0.822	11.354	1.125	1.125	0.000	0.000	0.000	0.000
19	C	37	SER	0	-0.043	-0.036	14.250	0.053	0.053	0.000	0.000	0.000	0.000
20	C	38	ALA	0	-0.013	0.000	16.733	0.000	0.000	0.000	0.000	0.000	0.000
21	C	39	LEU	0	0.014	0.020	15.235	-0.004	-0.004	0.000	0.000	0.000	0.000
22	C	40	ARG	1	0.772	0.855	10.321	-1.202	-1.202	0.000	0.000	0.000	0.000
23	C	41	SER	0	-0.135	-0.067	17.882	-0.028	-0.028	0.000	0.000	0.000	0.000
24	C	42	GLY	0	0.009	0.002	20.804	-0.036	-0.036	0.000	0.000	0.000	0.000
25	C	43	ARG	1	0.712	0.860	21.694	-0.193	-0.193	0.000	0.000	0.000	0.000
26	C	44	HIS	0	-0.032	-0.015	21.362	0.033	0.033	0.000	0.000	0.000	0.000
27	C	45	ILE	0	-0.002	-0.009	19.461	-0.023	-0.023	0.000	0.000	0.000	0.000
28	C	46	GLY	0	0.079	0.027	22.702	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	47	LEU	0	-0.045	-0.044	24.924	-0.010	-0.010	0.000	0.000	0.000	0.000
30	C	48	ASP	-1	-0.836	-0.890	26.484	0.037	0.037	0.000	0.000	0.000	0.000
31	C	49	GLU	-1	-0.827	-0.894	22.769	0.118	0.118	0.000	0.000	0.000	0.000
32	C	50	LEU	0	0.018	0.012	22.913	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	51	ASP	-1	-0.868	-0.934	20.618	-0.125	-0.125	0.000	0.000	0.000	0.000
34	C	52	ASN	0	-0.007	-0.028	18.509	-0.037	-0.037	0.000	0.000	0.000	0.000
35	C	53	HIS	0	-0.047	-0.027	18.311	0.000	0.000	0.000	0.000	0.000	0.000
36	C	54	ALA	0	0.039	0.014	19.308	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	55	PHE	0	-0.025	-0.008	10.987	-0.047	-0.047	0.000	0.000	0.000	0.000
38	C	56	LEU	0	-0.012	-0.022	14.545	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	57	MET	0	-0.033	-0.017	15.444	0.036	0.036	0.000	0.000	0.000	0.000
40	C	58	ASP	-1	-0.875	-0.918	14.198	-0.610	-0.610	0.000	0.000	0.000	0.000
41	C	59	PHE	0	-0.023	-0.016	9.313	-0.182	-0.182	0.000	0.000	0.000	0.000
42	C	60	GLN	0	-0.043	-0.020	10.760	0.111	0.111	0.000	0.000	0.000	0.000
43	C	61	GLU	-1	-0.820	-0.891	9.800	-0.299	-0.299	0.000	0.000	0.000	0.000
44	C	62	TYR	0	-0.033	-0.046	6.203	0.011	0.011	0.000	0.000	0.000	0.000
45	C	63	LEU	0	-0.021	-0.016	6.919	1.022	1.022	0.000	0.000	0.000	0.000
46	C	64	GLU	-1	-0.867	-0.927	9.532	0.734	0.734	0.000	0.000	0.000	0.000
47	C	65	GLU	-1	-0.883	-0.949	5.399	0.601	0.601	0.000	0.000	0.000	0.000
48	C	66	PHE	0	-0.062	-0.031	5.225	0.850	1.017	-0.001	-0.019	-0.147	0.000
49	C	67	TYR	0	0.004	-0.052	7.211	0.031	0.031	0.000	0.000	0.000	0.000
50	C	68	ALA	0	0.037	0.023	10.045	-0.113	-0.113	0.000	0.000	0.000	0.000
51	C	69	ARG	1	0.842	0.915	2.260	-14.786	-20.087	13.611	-4.267	-4.042	0.026
52	C	70	TYR	0	-0.006	0.009	8.370	-0.377	-0.377	0.000	0.000	0.000	0.000
53	C	71	ASN	0	-0.048	-0.017	12.959	-0.214	-0.214	0.000	0.000	0.000	0.000
54	C	72	VAL	0	-0.022	-0.018	14.228	-0.202	-0.202	0.000	0.000	0.000	0.000
55	C	73	GLU	-1	-0.772	-0.855	14.256	0.700	0.700	0.000	0.000	0.000	0.000
56	C	74	LEU	0	0.009	0.008	12.709	-0.042	-0.042	0.000	0.000	0.000	0.000
57	C	75	ILE	0	-0.042	-0.015	15.707	-0.040	-0.040	0.000	0.000	0.000	0.000
58	C	76	ARG	1	0.930	0.970	19.060	-0.082	-0.082	0.000	0.000	0.000	0.000
59	C	77	ALA	0	-0.015	0.011	20.810	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	78	PRO	0	-0.013	-0.010	24.589	-0.019	-0.019	0.000	0.000	0.000	0.000
61	C	79	GLU	-1	-0.806	-0.883	26.676	0.101	0.101	0.000	0.000	0.000	0.000
62	C	80	GLY	0	-0.002	-0.003	24.342	-0.016	-0.016	0.000	0.000	0.000	0.000
63	C	81	PHE	0	0.005	0.036	23.404	-0.005	-0.005	0.000	0.000	0.000	0.000
64	C	82	PHE	0	0.020	-0.006	17.661	0.024	0.024	0.000	0.000	0.000	0.000
65	C	83	TYR	0	-0.034	-0.058	19.946	-0.026	-0.026	0.000	0.000	0.000	0.000
66	C	84	LEU	0	0.020	0.029	15.090	0.050	0.050	0.000	0.000	0.000	0.000
67	C	85	ARG	1	0.815	0.875	18.501	-0.489	-0.489	0.000	0.000	0.000	0.000
68	C	86	PRO	0	-0.019	-0.011	18.747	0.055	0.055	0.000	0.000	0.000	0.000
69	C	87	ARG	1	0.876	0.933	17.091	-0.787	-0.787	0.000	0.000	0.000	0.000
70	C	88	SER	0	-0.012	-0.020	20.848	0.015	0.015	0.000	0.000	0.000	0.000
71	C	89	THR	0	-0.005	-0.006	19.165	-0.031	-0.031	0.000	0.000	0.000	0.000
72	C	90	THR	0	-0.030	-0.018	17.775	0.130	0.130	0.000	0.000	0.000	0.000
73	C	91	LEU	0	-0.007	0.000	13.819	-0.049	-0.049	0.000	0.000	0.000	0.000
74	C	92	ILE	0	-0.016	-0.005	13.642	-0.001	-0.001	0.000	0.000	0.000	0.000
75	C	93	PRO	0	-0.008	-0.001	17.939	-0.029	-0.029	0.000	0.000	0.000	0.000
76	C	94	ARG	1	0.893	0.943	21.812	-0.424	-0.424	0.000	0.000	0.000	0.000
77	C	95	SER	0	-0.037	-0.030	23.578	-0.033	-0.033	0.000	0.000	0.000	0.000
78	C	96	VAL	0	-0.020	-0.009	26.879	0.009	0.009	0.000	0.000	0.000	0.000
79	C	97	LEU	0	-0.007	0.009	29.843	-0.009	-0.009	0.000	0.000	0.000	0.000
80	C	98	SER	0	0.002	-0.023	32.323	-0.005	-0.005	0.000	0.000	0.000	0.000
81	C	99	GLU	-1	-0.731	-0.889	36.075	0.135	0.135	0.000	0.000	0.000	0.000
82	C	100	LEU	0	0.022	0.019	38.629	-0.006	-0.006	0.000	0.000	0.000	0.000
83	C	101	ASP	-1	-0.749	-0.821	34.284	0.168	0.168	0.000	0.000	0.000	0.000
84	C	102	MET	0	0.003	0.010	33.377	0.000	0.000	0.000	0.000	0.000	0.000
85	C	103	MET	0	-0.023	0.000	36.517	-0.008	-0.008	0.000	0.000	0.000	0.000
86	C	104	VAL	0	0.012	-0.003	37.492	-0.006	-0.006	0.000	0.000	0.000	0.000
87	C	105	GLY	0	0.049	0.013	35.342	-0.007	-0.007	0.000	0.000	0.000	0.000
88	C	106	LYS	1	0.795	0.870	36.144	-0.142	-0.142	0.000	0.000	0.000	0.000
89	C	107	ILE	0	0.010	0.013	38.369	-0.006	-0.006	0.000	0.000	0.000	0.000
90	C	108	LEU	0	-0.017	-0.015	34.750	-0.007	-0.007	0.000	0.000	0.000	0.000
91	C	109	CYS	0	-0.016	-0.019	35.943	-0.005	-0.005	0.000	0.000	0.000	0.000
92	C	110	TYR	0	-0.016	0.003	37.355	-0.006	-0.006	0.000	0.000	0.000	0.000
93	C	111	LEU	0	-0.009	-0.012	40.405	-0.006	-0.006	0.000	0.000	0.000	0.000
94	C	112	TYR	0	-0.062	-0.033	33.351	-0.006	-0.006	0.000	0.000	0.000	0.000
95	C	113	LEU	0	-0.025	-0.012	37.616	-0.004	-0.004	0.000	0.000	0.000	0.000
96	C	114	SER	0	-0.010	0.017	40.858	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	115	PRO	0	0.038	0.014	44.480	-0.003	-0.003	0.000	0.000	0.000	0.000
98	C	116	GLU	-1	-0.903	-0.966	46.248	0.026	0.026	0.000	0.000	0.000	0.000
99	C	117	ARG	1	0.777	0.881	44.373	-0.048	-0.048	0.000	0.000	0.000	0.000
100	C	118	LEU	0	-0.005	0.003	42.631	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	119	ALA	0	-0.009	-0.006	44.478	-0.003	-0.003	0.000	0.000	0.000	0.000
102	C	120	ASN	0	-0.074	-0.046	43.495	-0.003	-0.003	0.000	0.000	0.000	0.000
103	C	121	GLU	-1	-0.903	-0.940	40.651	0.000	0.000	0.000	0.000	0.000	0.000
104	C	122	GLY	0	0.041	0.020	39.016	0.001	0.001	0.000	0.000	0.000	0.000
105	C	123	ILE	0	-0.030	-0.019	38.975	0.007	0.007	0.000	0.000	0.000	0.000
106	C	124	PHE	0	0.045	0.033	39.672	-0.003	-0.003	0.000	0.000	0.000	0.000
107	C	125	THR	0	-0.008	-0.027	41.919	0.002	0.002	0.000	0.000	0.000	0.000
108	C	126	GLN	0	0.016	-0.017	40.472	0.006	0.006	0.000	0.000	0.000	0.000
109	C	127	GLN	0	-0.073	-0.029	43.829	0.004	0.004	0.000	0.000	0.000	0.000
110	C	128	GLU	-1	-0.719	-0.859	45.231	0.044	0.044	0.000	0.000	0.000	0.000
111	C	129	LEU	0	-0.023	-0.003	40.069	0.002	0.002	0.000	0.000	0.000	0.000
112	C	130	TYR	0	-0.035	-0.025	43.927	0.003	0.003	0.000	0.000	0.000	0.000
113	C	131	ASP	-1	-0.795	-0.893	46.296	0.057	0.057	0.000	0.000	0.000	0.000
114	C	132	GLU	-1	-0.807	-0.877	44.999	0.056	0.056	0.000	0.000	0.000	0.000
115	C	133	LEU	0	-0.039	-0.031	42.771	0.003	0.003	0.000	0.000	0.000	0.000
116	C	134	LEU	0	-0.044	-0.032	45.923	0.002	0.002	0.000	0.000	0.000	0.000
117	C	135	THR	0	-0.051	-0.027	49.363	-0.002	-0.002	0.000	0.000	0.000	0.000
118	C	136	LEU	0	-0.035	-0.009	45.352	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	137	ALA	0	-0.029	-0.008	45.928	0.005	0.005	0.000	0.000	0.000	0.000
120	C	138	ASP	-1	-0.803	-0.915	48.011	0.081	0.081	0.000	0.000	0.000	0.000
121	C	139	GLU	-1	-0.793	-0.884	49.653	0.073	0.073	0.000	0.000	0.000	0.000
122	C	140	ALA	0	0.014	0.012	51.155	0.002	0.002	0.000	0.000	0.000	0.000
123	C	141	LYS	1	0.786	0.874	44.406	-0.121	-0.121	0.000	0.000	0.000	0.000
124	C	142	LEU	0	0.033	0.013	44.470	0.006	0.006	0.000	0.000	0.000	0.000
125	C	143	LEU	0	0.022	0.007	47.192	0.003	0.003	0.000	0.000	0.000	0.000
126	C	144	LYS	1	0.852	0.937	49.067	-0.089	-0.089	0.000	0.000	0.000	0.000
127	C	145	LEU	0	-0.046	0.003	42.635	0.005	0.005	0.000	0.000	0.000	0.000
128	C	146	VAL	0	-0.084	-0.021	44.900	0.006	0.006	0.000	0.000	0.000	0.000
129	C	147	ASN	0	-0.004	-0.023	47.126	0.007	0.007	0.000	0.000	0.000	0.000
130	C	148	ASN	0	0.003	-0.004	49.610	0.000	0.000	0.000	0.000	0.000	0.000
131	C	149	ARG	1	0.934	0.963	51.130	-0.088	-0.088	0.000	0.000	0.000	0.000
132	C	150	SER	0	-0.014	-0.012	52.694	-0.004	-0.004	0.000	0.000	0.000	0.000
133	C	151	THR	0	-0.016	-0.020	54.440	0.001	0.001	0.000	0.000	0.000	0.000
134	C	152	GLY	0	0.031	0.021	55.593	-0.003	-0.003	0.000	0.000	0.000	0.000
135	C	153	SER	0	-0.039	-0.032	55.695	-0.004	-0.004	0.000	0.000	0.000	0.000
136	C	154	ASP	-1	-0.768	-0.894	54.934	0.063	0.063	0.000	0.000	0.000	0.000
137	C	155	VAL	0	0.028	0.022	53.218	0.001	0.001	0.000	0.000	0.000	0.000
138	C	156	ASP	-1	-0.768	-0.854	51.205	0.085	0.085	0.000	0.000	0.000	0.000
139	C	157	ARG	1	0.850	0.905	50.180	-0.060	-0.060	0.000	0.000	0.000	0.000
140	C	158	GLN	0	-0.010	-0.001	50.006	0.003	0.003	0.000	0.000	0.000	0.000
141	C	159	LYS	1	0.787	0.871	47.430	-0.080	-0.080	0.000	0.000	0.000	0.000
142	C	160	LEU	0	0.012	0.005	45.426	0.006	0.006	0.000	0.000	0.000	0.000
143	C	161	GLN	0	0.006	0.015	45.099	0.004	0.004	0.000	0.000	0.000	0.000
144	C	162	GLU	-1	-0.818	-0.886	43.893	0.088	0.088	0.000	0.000	0.000	0.000
145	C	163	LYS	1	0.813	0.916	41.503	-0.114	-0.114	0.000	0.000	0.000	0.000
146	C	164	VAL	0	0.052	0.027	40.322	0.008	0.008	0.000	0.000	0.000	0.000
147	C	165	ARG	1	0.891	0.948	39.883	-0.068	-0.068	0.000	0.000	0.000	0.000
148	C	166	SER	0	-0.051	-0.039	37.784	0.004	0.004	0.000	0.000	0.000	0.000
149	C	167	SER	0	-0.040	-0.048	36.007	0.009	0.009	0.000	0.000	0.000	0.000
150	C	168	LEU	0	0.015	0.025	35.024	0.010	0.010	0.000	0.000	0.000	0.000
151	C	169	ASN	0	-0.004	0.008	33.649	0.010	0.010	0.000	0.000	0.000	0.000
152	C	170	ARG	1	0.840	0.909	31.186	-0.175	-0.175	0.000	0.000	0.000	0.000
153	C	171	LEU	0	0.049	0.012	30.352	0.014	0.014	0.000	0.000	0.000	0.000
154	C	172	ARG	1	0.880	0.954	30.294	-0.117	-0.117	0.000	0.000	0.000	0.000
155	C	173	ARG	1	0.853	0.922	27.373	-0.180	-0.180	0.000	0.000	0.000	0.000
156	C	174	LEU	0	0.052	0.013	25.969	0.008	0.008	0.000	0.000	0.000	0.000
157	C	175	GLY	0	0.027	0.039	26.178	0.011	0.011	0.000	0.000	0.000	0.000
158	C	176	MET	0	-0.042	-0.009	27.204	-0.015	-0.015	0.000	0.000	0.000	0.000
159	C	177	VAL	0	-0.016	-0.013	30.271	-0.014	-0.014	0.000	0.000	0.000	0.000
160	C	178	TRP	0	-0.023	-0.002	26.581	0.010	0.010	0.000	0.000	0.000	0.000
161	C	179	PHE	0	0.014	-0.026	33.036	0.000	0.000	0.000	0.000	0.000	0.000
162	C	180	MET	0	-0.013	-0.003	35.173	-0.005	-0.005	0.000	0.000	0.000	0.000
163	C	181	GLY	0	0.020	0.015	37.729	-0.008	-0.008	0.000	0.000	0.000	0.000
164	C	182	HIS	0	-0.022	-0.012	37.640	0.009	0.009	0.000	0.000	0.000	0.000
165	C	183	ASP	-1	-0.832	-0.908	39.556	0.059	0.059	0.000	0.000	0.000	0.000
166	C	184	SER	0	-0.015	-0.023	38.462	0.000	0.000	0.000	0.000	0.000	0.000
167	C	185	SER	0	-0.064	-0.010	39.380	0.003	0.003	0.000	0.000	0.000	0.000
168	C	186	LYS	1	0.845	0.916	41.599	-0.037	-0.037	0.000	0.000	0.000	0.000
169	C	187	PHE	0	-0.021	-0.027	36.903	0.002	0.002	0.000	0.000	0.000	0.000
170	C	188	ARG	1	0.935	0.968	35.019	-0.027	-0.027	0.000	0.000	0.000	0.000
171	C	189	ILE	0	-0.037	-0.013	34.346	0.010	0.010	0.000	0.000	0.000	0.000
172	C	190	THR	0	-0.014	-0.001	28.292	-0.008	-0.008	0.000	0.000	0.000	0.000
173	C	191	GLU	-1	-0.727	-0.885	27.357	0.097	0.097	0.000	0.000	0.000	0.000
174	C	192	SER	0	0.000	-0.020	26.958	0.009	0.009	0.000	0.000	0.000	0.000
175	C	193	VAL	0	-0.012	-0.005	28.415	0.018	0.018	0.000	0.000	0.000	0.000
176	C	194	PHE	0	0.032	0.003	30.746	0.003	0.003	0.000	0.000	0.000	0.000
177	C	195	ARG	1	0.795	0.898	25.823	-0.281	-0.281	0.000	0.000	0.000	0.000
178	C	196	PHE	0	-0.032	-0.009	30.473	0.008	0.008	0.000	0.000	0.000	0.000
179	C	197	GLY	0	0.034	0.025	33.811	-0.007	-0.007	0.000	0.000	0.000	0.000
180	C	198	ALA	0	0.027	0.009	30.840	-0.007	-0.007	0.000	0.000	0.000	0.000
181	C	199	ASP	-1	-0.863	-0.923	32.761	0.145	0.145	0.000	0.000	0.000	0.000
182	C	200	VAL	0	-0.037	-0.024	35.636	-0.006	-0.006	0.000	0.000	0.000	0.000
183	C	201	ARG	1	0.787	0.893	30.712	-0.116	-0.116	0.000	0.000	0.000	0.000
184	C	202	ALA	0	-0.014	0.004	33.511	-0.007	-0.007	0.000	0.000	0.000	0.000
185	C	203	GLY	0	0.020	0.019	35.378	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	204	ASP	-1	-0.927	-0.970	36.551	0.116	0.116	0.000	0.000	0.000	0.000
187	C	205	ASP	-1	-0.812	-0.898	39.782	0.107	0.107	0.000	0.000	0.000	0.000
188	C	206	PRO	0	0.067	0.024	39.289	0.009	0.009	0.000	0.000	0.000	0.000
189	C	207	ARG	1	0.868	0.917	38.545	-0.106	-0.106	0.000	0.000	0.000	0.000
190	C	208	GLU	-1	-0.838	-0.874	37.735	0.162	0.162	0.000	0.000	0.000	0.000
191	C	209	ALA	0	0.033	0.015	35.155	0.014	0.014	0.000	0.000	0.000	0.000
192	C	210	GLN	0	-0.030	-0.034	33.927	0.015	0.015	0.000	0.000	0.000	0.000
193	C	211	ARG	1	0.813	0.879	33.879	-0.147	-0.147	0.000	0.000	0.000	0.000
194	C	212	ARG	1	0.857	0.908	27.099	-0.210	-0.210	0.000	0.000	0.000	0.000
195	C	213	LEU	0	-0.016	-0.005	29.502	0.020	0.020	0.000	0.000	0.000	0.000
196	C	214	ILE	0	-0.036	-0.018	28.986	0.026	0.026	0.000	0.000	0.000	0.000
197	C	215	ARG	1	0.831	0.901	27.606	-0.237	-0.237	0.000	0.000	0.000	0.000
198	C	216	ASP	-1	-0.786	-0.857	25.161	0.313	0.313	0.000	0.000	0.000	0.000
199	C	217	GLY	0	0.024	0.019	24.459	0.035	0.035	0.000	0.000	0.000	0.000
200	C	218	GLU	-1	-0.767	-0.830	24.654	0.325	0.325	0.000	0.000	0.000	0.000
201	C	219	ALA	0	0.002	0.006	26.786	-0.011	-0.011	0.000	0.000	0.000	0.000
202	C	220	MET	0	0.006	0.000	29.503	0.035	0.035	0.000	0.000	0.000	0.000
203	C	221	PRO	0	-0.001	0.019	31.972	-0.012	-0.012	0.000	0.000	0.000	0.000
204	C	222	ILE	0	-0.040	-0.027	35.395	0.009	0.009	0.000	0.000	0.000	0.000
205	C	223	GLU	-1	-0.880	-0.933	37.860	0.163	0.163	0.000	0.000	0.000	0.000
206	C	224	ASN	0	-0.058	-0.026	40.638	-0.003	-0.003	0.000	0.000	0.000	0.000

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