FMO DATABASE

FMODB ID: Q1ZNY

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	OptHSide
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	-2404274.483171
FMO2-HF: Nuclear repulsion	2320617.268647
FMO2-HF: Total energy	-83657.214524
FMO2-MP2: Total energy	-83900.559852

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.
-9.393	-2.42	3.931	-3.207	-7.699	0

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 : 0.009 / q_NPA : 0.007

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	0.053	0.008	2.925	-2.607	0.228	0.179	-1.409	-1.605	-0.004
4	C	22	LYS	1	0.859	0.928	5.533	1.332	1.332	0.000	0.000	0.000	0.000
5	C	23	LEU	0	0.007	0.020	2.445	-0.168	0.604	3.029	-0.786	-3.014	-0.001
6	C	24	ALA	0	0.013	0.003	3.541	0.972	2.036	0.140	-0.323	-0.882	-0.001
7	C	25	GLN	0	-0.024	-0.009	4.617	-0.184	-0.093	0.013	0.021	-0.125	0.000
8	C	26	ALA	0	0.002	-0.004	7.532	0.147	0.147	0.000	0.000	0.000	0.000
9	C	27	LEU	0	-0.022	-0.036	3.866	-0.412	0.066	0.063	-0.124	-0.417	0.000
10	C	28	ALA	0	-0.042	0.004	7.277	-0.183	-0.183	0.000	0.000	0.000	0.000
11	C	29	ASN	0	-0.014	0.002	9.418	-0.176	-0.176	0.000	0.000	0.000	0.000
12	C	30	PRO	0	0.002	-0.017	12.294	0.077	0.077	0.000	0.000	0.000	0.000
13	C	31	LEU	0	0.002	0.012	14.888	0.007	0.007	0.000	0.000	0.000	0.000
14	C	32	PHE	0	0.008	0.007	8.865	0.065	0.065	0.000	0.000	0.000	0.000
15	C	33	PRO	0	0.055	0.040	12.077	0.009	0.009	0.000	0.000	0.000	0.000
16	C	34	ALA	0	0.033	0.008	13.701	-0.001	-0.001	0.000	0.000	0.000	0.000
17	C	35	LEU	0	0.016	0.019	15.124	-0.015	-0.015	0.000	0.000	0.000	0.000
18	C	36	ASP	-1	-0.746	-0.832	11.555	0.930	0.930	0.000	0.000	0.000	0.000
19	C	37	SER	0	-0.053	-0.035	14.441	-0.025	-0.025	0.000	0.000	0.000	0.000
20	C	38	ALA	0	0.005	0.006	17.028	-0.028	-0.028	0.000	0.000	0.000	0.000
21	C	39	LEU	0	0.025	0.027	15.219	-0.031	-0.031	0.000	0.000	0.000	0.000
22	C	40	ARG	1	0.763	0.859	10.413	-0.916	-0.916	0.000	0.000	0.000	0.000
23	C	41	SER	0	-0.135	-0.065	18.026	-0.035	-0.035	0.000	0.000	0.000	0.000
24	C	42	GLY	0	-0.007	-0.013	20.985	-0.034	-0.034	0.000	0.000	0.000	0.000
25	C	43	ARG	1	0.748	0.881	21.831	-0.219	-0.219	0.000	0.000	0.000	0.000
26	C	44	HIS	0	-0.034	-0.009	21.700	0.018	0.018	0.000	0.000	0.000	0.000
27	C	45	ILE	0	-0.016	-0.018	19.263	-0.012	-0.012	0.000	0.000	0.000	0.000
28	C	46	GLY	0	0.081	0.034	22.514	-0.003	-0.003	0.000	0.000	0.000	0.000
29	C	47	LEU	0	-0.036	-0.034	24.645	0.004	0.004	0.000	0.000	0.000	0.000
30	C	48	ASP	-1	-0.851	-0.909	26.370	0.090	0.090	0.000	0.000	0.000	0.000
31	C	49	GLU	-1	-0.840	-0.899	22.602	0.199	0.199	0.000	0.000	0.000	0.000
32	C	50	LEU	0	0.014	-0.003	22.864	0.013	0.013	0.000	0.000	0.000	0.000
33	C	51	ASP	-1	-0.857	-0.927	20.581	0.083	0.083	0.000	0.000	0.000	0.000
34	C	52	ASN	0	-0.016	-0.026	18.306	0.021	0.021	0.000	0.000	0.000	0.000
35	C	53	HIS	0	-0.044	-0.030	18.150	0.014	0.014	0.000	0.000	0.000	0.000
36	C	54	ALA	0	0.025	0.020	19.495	-0.010	-0.010	0.000	0.000	0.000	0.000
37	C	55	PHE	0	-0.018	-0.016	10.951	-0.018	-0.018	0.000	0.000	0.000	0.000
38	C	56	LEU	0	-0.025	-0.025	14.301	0.014	0.014	0.000	0.000	0.000	0.000
39	C	57	MET	0	-0.025	-0.013	15.030	-0.005	-0.005	0.000	0.000	0.000	0.000
40	C	58	ASP	-1	-0.867	-0.902	14.276	-0.215	-0.215	0.000	0.000	0.000	0.000
41	C	59	PHE	0	-0.045	-0.037	9.319	-0.082	-0.082	0.000	0.000	0.000	0.000
42	C	60	GLN	0	-0.041	-0.016	10.803	0.103	0.103	0.000	0.000	0.000	0.000
43	C	61	GLU	-1	-0.824	-0.904	10.307	-0.374	-0.374	0.000	0.000	0.000	0.000
44	C	62	TYR	0	-0.040	-0.049	6.201	-0.070	-0.070	0.000	0.000	0.000	0.000
45	C	63	LEU	0	-0.016	-0.015	7.711	0.532	0.532	0.000	0.000	0.000	0.000
46	C	64	GLU	-1	-0.857	-0.921	9.750	0.362	0.362	0.000	0.000	0.000	0.000
47	C	65	GLU	-1	-0.906	-0.954	6.449	0.028	0.028	0.000	0.000	0.000	0.000
48	C	66	PHE	0	-0.075	-0.044	5.473	0.182	0.305	-0.001	-0.011	-0.112	0.000
49	C	67	TYR	0	0.012	-0.046	7.552	-0.059	-0.059	0.000	0.000	0.000	0.000
50	C	68	ALA	0	0.049	0.044	10.481	-0.110	-0.110	0.000	0.000	0.000	0.000
51	C	69	ARG	1	0.898	0.961	2.421	-7.598	-5.988	0.508	-0.575	-1.544	0.006
52	C	70	TYR	0	-0.024	-0.007	8.505	-0.193	-0.193	0.000	0.000	0.000	0.000
53	C	71	ASN	0	-0.072	-0.029	13.119	-0.103	-0.103	0.000	0.000	0.000	0.000
54	C	72	VAL	0	-0.026	-0.026	14.581	-0.096	-0.096	0.000	0.000	0.000	0.000
55	C	73	GLU	-1	-0.784	-0.864	14.627	0.341	0.341	0.000	0.000	0.000	0.000
56	C	74	LEU	0	0.001	0.014	12.974	-0.022	-0.022	0.000	0.000	0.000	0.000
57	C	75	ILE	0	-0.009	-0.007	16.029	-0.038	-0.038	0.000	0.000	0.000	0.000
58	C	76	ARG	1	0.957	0.990	19.324	-0.076	-0.076	0.000	0.000	0.000	0.000
59	C	77	ALA	0	-0.003	0.005	21.030	-0.017	-0.017	0.000	0.000	0.000	0.000
60	C	78	PRO	0	0.012	0.008	24.712	-0.011	-0.011	0.000	0.000	0.000	0.000
61	C	79	GLU	-1	-0.833	-0.893	27.162	0.076	0.076	0.000	0.000	0.000	0.000
62	C	80	GLY	0	-0.047	-0.026	24.398	-0.005	-0.005	0.000	0.000	0.000	0.000
63	C	81	PHE	0	0.024	0.047	23.454	0.004	0.004	0.000	0.000	0.000	0.000
64	C	82	PHE	0	-0.001	-0.017	17.657	0.010	0.010	0.000	0.000	0.000	0.000
65	C	83	TYR	0	-0.018	-0.053	20.052	-0.008	-0.008	0.000	0.000	0.000	0.000
66	C	84	LEU	0	-0.004	0.022	15.155	0.008	0.008	0.000	0.000	0.000	0.000
67	C	85	ARG	1	0.827	0.887	18.938	-0.265	-0.265	0.000	0.000	0.000	0.000
68	C	86	PRO	0	-0.044	-0.029	19.207	0.009	0.009	0.000	0.000	0.000	0.000
69	C	87	ARG	1	0.900	0.952	17.063	-0.385	-0.385	0.000	0.000	0.000	0.000
70	C	88	SER	0	-0.015	-0.024	21.071	0.010	0.010	0.000	0.000	0.000	0.000
71	C	89	THR	0	-0.019	-0.013	19.257	-0.010	-0.010	0.000	0.000	0.000	0.000
72	C	90	THR	0	-0.027	-0.018	18.024	0.060	0.060	0.000	0.000	0.000	0.000
73	C	91	LEU	0	0.003	0.004	13.573	-0.030	-0.030	0.000	0.000	0.000	0.000
74	C	92	ILE	0	-0.042	-0.012	13.945	0.004	0.004	0.000	0.000	0.000	0.000
75	C	93	PRO	0	0.011	0.010	18.159	-0.025	-0.025	0.000	0.000	0.000	0.000
76	C	94	ARG	1	1.017	1.016	21.973	-0.233	-0.233	0.000	0.000	0.000	0.000
77	C	95	SER	0	-0.051	-0.034	24.167	-0.017	-0.017	0.000	0.000	0.000	0.000
78	C	96	VAL	0	-0.015	-0.011	27.481	0.004	0.004	0.000	0.000	0.000	0.000
79	C	97	LEU	0	-0.022	0.004	30.540	-0.004	-0.004	0.000	0.000	0.000	0.000
80	C	98	SER	0	0.008	-0.019	32.819	-0.006	-0.006	0.000	0.000	0.000	0.000
81	C	99	GLU	-1	-0.782	-0.926	36.424	0.093	0.093	0.000	0.000	0.000	0.000
82	C	100	LEU	0	0.022	0.017	39.135	-0.003	-0.003	0.000	0.000	0.000	0.000
83	C	101	ASP	-1	-0.753	-0.817	34.719	0.129	0.129	0.000	0.000	0.000	0.000
84	C	102	MET	0	0.037	0.031	33.841	0.001	0.001	0.000	0.000	0.000	0.000
85	C	103	MET	0	-0.042	-0.010	36.924	-0.005	-0.005	0.000	0.000	0.000	0.000
86	C	104	VAL	0	0.034	0.005	37.628	-0.004	-0.004	0.000	0.000	0.000	0.000
87	C	105	GLY	0	0.018	-0.004	35.540	-0.002	-0.002	0.000	0.000	0.000	0.000
88	C	106	LYS	1	0.797	0.856	36.276	-0.093	-0.093	0.000	0.000	0.000	0.000
89	C	107	ILE	0	0.008	0.014	38.503	-0.004	-0.004	0.000	0.000	0.000	0.000
90	C	108	LEU	0	-0.025	-0.008	34.883	-0.004	-0.004	0.000	0.000	0.000	0.000
91	C	109	CYS	0	-0.012	-0.015	35.933	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	110	TYR	0	-0.036	-0.006	37.375	-0.005	-0.005	0.000	0.000	0.000	0.000
93	C	111	LEU	0	-0.006	-0.015	40.689	-0.004	-0.004	0.000	0.000	0.000	0.000
94	C	112	TYR	0	-0.059	-0.027	33.466	-0.004	-0.004	0.000	0.000	0.000	0.000
95	C	113	LEU	0	-0.025	-0.009	37.619	-0.003	-0.003	0.000	0.000	0.000	0.000
96	C	114	SER	0	-0.008	0.011	40.892	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	115	PRO	0	0.047	0.012	44.369	0.000	0.000	0.000	0.000	0.000	0.000
98	C	116	GLU	-1	-0.959	-0.974	45.947	0.028	0.028	0.000	0.000	0.000	0.000
99	C	117	ARG	1	0.820	0.887	44.452	-0.047	-0.047	0.000	0.000	0.000	0.000
100	C	118	LEU	0	-0.007	0.011	42.701	0.001	0.001	0.000	0.000	0.000	0.000
101	C	119	ALA	0	0.018	0.019	44.476	0.000	0.000	0.000	0.000	0.000	0.000
102	C	120	ASN	0	-0.080	-0.057	43.310	-0.003	-0.003	0.000	0.000	0.000	0.000
103	C	121	GLU	-1	-0.931	-0.949	40.971	0.035	0.035	0.000	0.000	0.000	0.000
104	C	122	GLY	0	-0.011	-0.008	38.539	0.003	0.003	0.000	0.000	0.000	0.000
105	C	123	ILE	0	-0.078	-0.047	38.636	0.007	0.007	0.000	0.000	0.000	0.000
106	C	124	PHE	0	0.055	0.024	39.663	-0.003	-0.003	0.000	0.000	0.000	0.000
107	C	125	THR	0	-0.023	-0.043	41.772	0.003	0.003	0.000	0.000	0.000	0.000
108	C	126	GLN	0	0.010	-0.025	40.507	0.004	0.004	0.000	0.000	0.000	0.000
109	C	127	GLN	0	-0.078	-0.039	43.843	0.002	0.002	0.000	0.000	0.000	0.000
110	C	128	GLU	-1	-0.737	-0.852	45.148	0.051	0.051	0.000	0.000	0.000	0.000
111	C	129	LEU	0	-0.045	-0.015	40.017	0.000	0.000	0.000	0.000	0.000	0.000
112	C	130	TYR	0	-0.005	-0.025	43.910	0.000	0.000	0.000	0.000	0.000	0.000
113	C	131	ASP	-1	-0.815	-0.901	46.196	0.051	0.051	0.000	0.000	0.000	0.000
114	C	132	GLU	-1	-0.819	-0.901	45.188	0.049	0.049	0.000	0.000	0.000	0.000
115	C	133	LEU	0	-0.050	-0.027	43.348	0.001	0.001	0.000	0.000	0.000	0.000
116	C	134	LEU	0	-0.043	-0.035	46.195	0.000	0.000	0.000	0.000	0.000	0.000
117	C	135	THR	0	-0.062	-0.016	49.636	-0.002	-0.002	0.000	0.000	0.000	0.000
118	C	136	LEU	0	-0.008	-0.001	45.379	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	137	ALA	0	-0.031	-0.001	46.311	0.001	0.001	0.000	0.000	0.000	0.000
120	C	138	ASP	-1	-0.807	-0.921	48.305	0.056	0.056	0.000	0.000	0.000	0.000
121	C	139	GLU	-1	-0.828	-0.919	50.587	0.055	0.055	0.000	0.000	0.000	0.000
122	C	140	ALA	0	-0.004	0.000	51.535	0.002	0.002	0.000	0.000	0.000	0.000
123	C	141	LYS	1	0.868	0.922	45.262	-0.078	-0.078	0.000	0.000	0.000	0.000
124	C	142	LEU	0	0.000	0.004	44.954	0.004	0.004	0.000	0.000	0.000	0.000
125	C	143	LEU	0	0.022	0.003	47.549	0.003	0.003	0.000	0.000	0.000	0.000
126	C	144	LYS	1	0.918	0.970	49.461	-0.060	-0.060	0.000	0.000	0.000	0.000
127	C	145	LEU	0	-0.047	0.004	43.148	0.003	0.003	0.000	0.000	0.000	0.000
128	C	146	VAL	0	-0.108	-0.049	45.461	0.005	0.005	0.000	0.000	0.000	0.000
129	C	147	ASN	0	-0.013	-0.019	47.121	0.003	0.003	0.000	0.000	0.000	0.000
130	C	148	ASN	0	-0.004	0.009	49.909	0.000	0.000	0.000	0.000	0.000	0.000
131	C	149	ARG	1	0.922	0.952	51.271	-0.059	-0.059	0.000	0.000	0.000	0.000
132	C	150	SER	0	0.013	-0.012	53.245	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	151	THR	0	-0.031	-0.019	54.938	0.002	0.002	0.000	0.000	0.000	0.000
134	C	152	GLY	0	0.037	0.022	56.126	-0.002	-0.002	0.000	0.000	0.000	0.000
135	C	153	SER	0	-0.010	-0.030	55.864	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	154	ASP	-1	-0.837	-0.915	55.340	0.052	0.052	0.000	0.000	0.000	0.000
137	C	155	VAL	0	0.006	0.004	53.714	0.001	0.001	0.000	0.000	0.000	0.000
138	C	156	ASP	-1	-0.780	-0.880	51.631	0.065	0.065	0.000	0.000	0.000	0.000
139	C	157	ARG	1	0.878	0.949	50.413	-0.049	-0.049	0.000	0.000	0.000	0.000
140	C	158	GLN	0	0.047	0.033	50.029	0.003	0.003	0.000	0.000	0.000	0.000
141	C	159	LYS	1	0.797	0.884	47.528	-0.069	-0.069	0.000	0.000	0.000	0.000
142	C	160	LEU	0	-0.008	-0.006	45.710	0.005	0.005	0.000	0.000	0.000	0.000
143	C	161	GLN	0	0.002	0.000	45.320	0.004	0.004	0.000	0.000	0.000	0.000
144	C	162	GLU	-1	-0.819	-0.885	44.250	0.078	0.078	0.000	0.000	0.000	0.000
145	C	163	LYS	1	0.879	0.949	41.886	-0.085	-0.085	0.000	0.000	0.000	0.000
146	C	164	VAL	0	0.032	0.013	40.638	0.006	0.006	0.000	0.000	0.000	0.000
147	C	165	ARG	1	0.907	0.961	40.241	-0.073	-0.073	0.000	0.000	0.000	0.000
148	C	166	SER	0	-0.057	-0.038	37.883	0.006	0.006	0.000	0.000	0.000	0.000
149	C	167	SER	0	-0.042	-0.047	36.243	0.007	0.007	0.000	0.000	0.000	0.000
150	C	168	LEU	0	0.022	0.034	35.367	0.008	0.008	0.000	0.000	0.000	0.000
151	C	169	ASN	0	0.001	0.001	33.860	0.015	0.015	0.000	0.000	0.000	0.000
152	C	170	ARG	1	0.836	0.895	31.353	-0.129	-0.129	0.000	0.000	0.000	0.000
153	C	171	LEU	0	0.048	0.014	30.551	0.013	0.013	0.000	0.000	0.000	0.000
154	C	172	ARG	1	0.877	0.964	30.467	-0.131	-0.131	0.000	0.000	0.000	0.000
155	C	173	ARG	1	0.894	0.955	27.561	-0.157	-0.157	0.000	0.000	0.000	0.000
156	C	174	LEU	0	0.024	0.004	26.186	0.013	0.013	0.000	0.000	0.000	0.000
157	C	175	GLY	0	0.003	0.002	26.239	0.009	0.009	0.000	0.000	0.000	0.000
158	C	176	MET	0	-0.073	-0.012	27.409	-0.012	-0.012	0.000	0.000	0.000	0.000
159	C	177	VAL	0	0.001	-0.005	30.354	-0.012	-0.012	0.000	0.000	0.000	0.000
160	C	178	TRP	0	-0.023	0.003	26.553	0.012	0.012	0.000	0.000	0.000	0.000
161	C	179	PHE	0	0.004	-0.036	32.735	-0.005	-0.005	0.000	0.000	0.000	0.000
162	C	180	MET	0	-0.010	-0.006	35.093	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	181	GLY	0	0.027	0.022	37.605	-0.003	-0.003	0.000	0.000	0.000	0.000
164	C	182	HIS	0	-0.022	-0.012	37.856	0.008	0.008	0.000	0.000	0.000	0.000
165	C	183	ASP	-1	-0.797	-0.881	39.469	0.072	0.072	0.000	0.000	0.000	0.000
166	C	184	SER	0	-0.032	-0.024	38.577	0.004	0.004	0.000	0.000	0.000	0.000
167	C	185	SER	0	-0.094	-0.039	39.784	0.001	0.001	0.000	0.000	0.000	0.000
168	C	186	LYS	1	0.965	0.990	41.239	-0.053	-0.053	0.000	0.000	0.000	0.000
169	C	187	PHE	0	-0.017	-0.033	36.577	0.005	0.005	0.000	0.000	0.000	0.000
170	C	188	ARG	1	0.979	1.002	34.352	-0.064	-0.064	0.000	0.000	0.000	0.000
171	C	189	ILE	0	-0.054	-0.013	34.447	0.009	0.009	0.000	0.000	0.000	0.000
172	C	190	THR	0	-0.002	0.009	28.360	-0.004	-0.004	0.000	0.000	0.000	0.000
173	C	191	GLU	-1	-0.698	-0.867	27.550	0.107	0.107	0.000	0.000	0.000	0.000
174	C	192	SER	0	0.033	-0.009	26.790	0.001	0.001	0.000	0.000	0.000	0.000
175	C	193	VAL	0	-0.020	-0.006	28.647	0.008	0.008	0.000	0.000	0.000	0.000
176	C	194	PHE	0	0.044	-0.005	30.956	-0.005	-0.005	0.000	0.000	0.000	0.000
177	C	195	ARG	1	0.818	0.919	26.120	-0.195	-0.195	0.000	0.000	0.000	0.000
178	C	196	PHE	0	-0.038	-0.012	30.648	0.001	0.001	0.000	0.000	0.000	0.000
179	C	197	GLY	0	0.025	0.015	33.874	-0.006	-0.006	0.000	0.000	0.000	0.000
180	C	198	ALA	0	0.017	0.002	31.255	-0.006	-0.006	0.000	0.000	0.000	0.000
181	C	199	ASP	-1	-0.902	-0.936	33.209	0.088	0.088	0.000	0.000	0.000	0.000
182	C	200	VAL	0	-0.027	-0.030	36.045	-0.005	-0.005	0.000	0.000	0.000	0.000
183	C	201	ARG	1	0.794	0.898	31.447	-0.077	-0.077	0.000	0.000	0.000	0.000
184	C	202	ALA	0	-0.035	-0.016	33.857	-0.006	-0.006	0.000	0.000	0.000	0.000
185	C	203	GLY	0	0.030	0.005	35.839	0.001	0.001	0.000	0.000	0.000	0.000
186	C	204	ASP	-1	-0.891	-0.945	37.153	0.056	0.056	0.000	0.000	0.000	0.000
187	C	205	ASP	-1	-0.823	-0.885	40.437	0.057	0.057	0.000	0.000	0.000	0.000
188	C	206	PRO	0	0.107	0.041	40.016	0.005	0.005	0.000	0.000	0.000	0.000
189	C	207	ARG	1	0.839	0.895	39.076	-0.055	-0.055	0.000	0.000	0.000	0.000
190	C	208	GLU	-1	-0.901	-0.906	38.352	0.074	0.074	0.000	0.000	0.000	0.000
191	C	209	ALA	0	0.044	0.017	35.446	0.006	0.006	0.000	0.000	0.000	0.000
192	C	210	GLN	0	-0.012	-0.008	34.220	0.008	0.008	0.000	0.000	0.000	0.000
193	C	211	ARG	1	0.844	0.903	34.256	-0.071	-0.071	0.000	0.000	0.000	0.000
194	C	212	ARG	1	0.848	0.903	27.467	-0.106	-0.106	0.000	0.000	0.000	0.000
195	C	213	LEU	0	-0.007	-0.014	30.088	0.011	0.011	0.000	0.000	0.000	0.000
196	C	214	ILE	0	-0.044	-0.018	29.445	0.015	0.015	0.000	0.000	0.000	0.000
197	C	215	ARG	1	0.815	0.897	28.714	-0.107	-0.107	0.000	0.000	0.000	0.000
198	C	216	ASP	-1	-0.766	-0.860	25.833	0.148	0.148	0.000	0.000	0.000	0.000
199	C	217	GLY	0	-0.015	0.003	24.784	0.018	0.018	0.000	0.000	0.000	0.000
200	C	218	GLU	-1	-0.808	-0.847	25.178	0.201	0.201	0.000	0.000	0.000	0.000
201	C	219	ALA	0	-0.014	-0.013	27.325	-0.002	-0.002	0.000	0.000	0.000	0.000
202	C	220	MET	0	-0.021	-0.018	30.298	0.013	0.013	0.000	0.000	0.000	0.000
203	C	221	PRO	0	-0.006	0.016	32.470	-0.004	-0.004	0.000	0.000	0.000	0.000
204	C	222	ILE	0	-0.024	-0.015	36.264	0.005	0.005	0.000	0.000	0.000	0.000
205	C	223	GLU	-1	-0.900	-0.940	38.528	0.091	0.091	0.000	0.000	0.000	0.000
206	C	224	ASN	0	-0.050	-0.029	41.416	-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)