FMO DATABASE

FMODB ID: N9K4Q

Calculation Name: 3OMZ-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OMZ

Chain ID: E

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2248336.543776
FMO2-HF: Nuclear repulsion	2169976.495828
FMO2-HF: Total energy	-78360.047948
FMO2-MP2: Total energy	-78589.438659

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(E:13:ILE)

Summations of interaction energy for fragment #1(E:13: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.
-12.627	-5.341	8.47	-6.854	-8.902	-0.026

Interaction energy analysis for fragmet #1(E:13:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / 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	E	15	GLN	0	0.068	0.028	3.897	-1.114	0.846	-0.014	-0.975	-0.971	0.001
4	E	16	THR	0	0.011	-0.006	6.351	0.276	0.276	0.000	0.000	0.000	0.000
5	E	17	GLY	0	0.000	0.001	9.103	-0.113	-0.113	0.000	0.000	0.000	0.000
6	E	18	SER	0	-0.055	-0.016	9.691	-0.111	-0.111	0.000	0.000	0.000	0.000
7	E	19	SER	0	0.054	0.030	9.223	0.098	0.098	0.000	0.000	0.000	0.000
8	E	20	ALA	0	-0.014	-0.009	6.244	-0.098	-0.098	0.000	0.000	0.000	0.000
9	E	21	GLU	-1	-0.827	-0.888	7.901	0.238	0.238	0.000	0.000	0.000	0.000
10	E	22	ILE	0	-0.022	-0.010	7.257	0.233	0.233	0.000	0.000	0.000	0.000
11	E	23	THR	0	0.042	0.016	9.914	-0.119	-0.119	0.000	0.000	0.000	0.000
12	E	24	CYS	0	-0.056	0.004	12.888	0.032	0.032	0.000	0.000	0.000	0.000
13	E	25	ASP	-1	-0.927	-0.959	14.566	0.202	0.202	0.000	0.000	0.000	0.000
14	E	26	LEU	0	0.015	-0.014	16.305	0.002	0.002	0.000	0.000	0.000	0.000
15	E	27	ALA	0	0.017	0.010	19.807	-0.009	-0.009	0.000	0.000	0.000	0.000
16	E	28	GLU	-1	-0.765	-0.884	21.491	0.210	0.210	0.000	0.000	0.000	0.000
17	E	29	GLY	0	0.007	0.017	24.894	-0.007	-0.007	0.000	0.000	0.000	0.000
18	E	30	SER	0	-0.025	-0.020	28.345	0.001	0.001	0.000	0.000	0.000	0.000
19	E	31	THR	0	-0.057	-0.022	24.634	0.006	0.006	0.000	0.000	0.000	0.000
20	E	32	GLY	0	0.072	0.028	26.678	-0.013	-0.013	0.000	0.000	0.000	0.000
21	E	33	TYR	0	-0.042	-0.019	26.054	0.001	0.001	0.000	0.000	0.000	0.000
22	E	34	ILE	0	0.007	0.006	19.665	0.003	0.003	0.000	0.000	0.000	0.000
23	E	35	HIS	0	0.015	0.003	21.084	0.030	0.030	0.000	0.000	0.000	0.000
24	E	36	TRP	0	0.047	0.014	12.688	0.049	0.049	0.000	0.000	0.000	0.000
25	E	37	TYR	0	-0.028	-0.035	16.013	-0.058	-0.058	0.000	0.000	0.000	0.000
26	E	38	LEU	0	0.031	0.028	11.003	0.089	0.089	0.000	0.000	0.000	0.000
27	E	39	HIS	0	-0.054	-0.028	12.634	-0.109	-0.109	0.000	0.000	0.000	0.000
28	E	40	GLN	0	0.091	0.018	11.801	0.163	0.163	0.000	0.000	0.000	0.000
29	E	41	GLU	-1	-0.791	-0.858	12.778	0.440	0.440	0.000	0.000	0.000	0.000
30	E	42	GLY	0	-0.009	-0.012	14.631	-0.054	-0.054	0.000	0.000	0.000	0.000
31	E	43	LYS	1	0.842	0.919	15.017	-0.586	-0.586	0.000	0.000	0.000	0.000
32	E	44	ALA	0	-0.003	-0.002	18.207	0.014	0.014	0.000	0.000	0.000	0.000
33	E	45	PRO	0	-0.039	-0.023	17.211	0.034	0.034	0.000	0.000	0.000	0.000
34	E	46	GLN	0	0.013	0.022	17.083	-0.038	-0.038	0.000	0.000	0.000	0.000
35	E	47	ARG	1	0.812	0.893	17.819	-0.234	-0.234	0.000	0.000	0.000	0.000
36	E	48	LEU	0	0.003	0.000	14.339	0.001	0.001	0.000	0.000	0.000	0.000
37	E	49	LEU	0	0.005	0.007	17.142	-0.036	-0.036	0.000	0.000	0.000	0.000
38	E	50	TYR	0	-0.042	-0.031	20.784	0.014	0.014	0.000	0.000	0.000	0.000
39	E	51	TYR	0	0.031	0.024	21.429	-0.002	-0.002	0.000	0.000	0.000	0.000
40	E	52	ASP	-1	-0.813	-0.865	23.380	0.160	0.160	0.000	0.000	0.000	0.000
41	E	53	SER	0	-0.049	-0.051	24.476	-0.006	-0.006	0.000	0.000	0.000	0.000
42	E	54	TYR	0	-0.019	0.006	25.598	-0.007	-0.007	0.000	0.000	0.000	0.000
43	E	55	THR	0	-0.020	-0.045	29.061	-0.009	-0.009	0.000	0.000	0.000	0.000
44	E	56	SER	0	-0.013	-0.008	25.592	0.000	0.000	0.000	0.000	0.000	0.000
45	E	57	SER	0	0.011	0.013	25.606	0.013	0.013	0.000	0.000	0.000	0.000
46	E	58	VAL	0	0.021	0.001	21.233	0.016	0.016	0.000	0.000	0.000	0.000
47	E	59	VAL	0	-0.019	0.004	24.341	-0.015	-0.015	0.000	0.000	0.000	0.000
48	E	60	LEU	0	0.021	-0.006	20.916	0.030	0.030	0.000	0.000	0.000	0.000
49	E	61	GLU	-1	-0.878	-0.925	22.550	0.259	0.259	0.000	0.000	0.000	0.000
50	E	62	SER	0	-0.010	-0.016	20.712	0.015	0.015	0.000	0.000	0.000	0.000
51	E	63	GLY	0	0.060	0.044	22.920	-0.008	-0.008	0.000	0.000	0.000	0.000
52	E	64	ILE	0	0.013	0.012	18.782	0.029	0.029	0.000	0.000	0.000	0.000
53	E	65	SER	0	0.013	-0.031	18.093	0.028	0.028	0.000	0.000	0.000	0.000
54	E	66	PRO	0	-0.018	-0.011	18.973	0.027	0.027	0.000	0.000	0.000	0.000
55	E	67	GLY	0	0.041	0.042	19.936	-0.023	-0.023	0.000	0.000	0.000	0.000
56	E	68	LYS	1	0.782	0.891	12.880	-0.680	-0.680	0.000	0.000	0.000	0.000
57	E	69	TYR	0	-0.041	-0.042	12.299	0.051	0.051	0.000	0.000	0.000	0.000
58	E	70	ASP	-1	-0.795	-0.847	15.674	0.257	0.257	0.000	0.000	0.000	0.000
59	E	71	THR	0	-0.014	-0.025	16.224	0.081	0.081	0.000	0.000	0.000	0.000
60	E	72	TYR	0	-0.015	0.003	18.445	-0.046	-0.046	0.000	0.000	0.000	0.000
61	E	73	GLY	0	0.064	0.007	20.044	0.027	0.027	0.000	0.000	0.000	0.000
62	E	74	SER	0	0.013	0.016	22.634	-0.019	-0.019	0.000	0.000	0.000	0.000
63	E	75	THR	0	0.030	0.025	25.307	0.006	0.006	0.000	0.000	0.000	0.000
64	E	76	ARG	1	0.907	0.943	20.410	-0.112	-0.112	0.000	0.000	0.000	0.000
65	E	77	LYS	1	0.852	0.923	18.611	-0.211	-0.211	0.000	0.000	0.000	0.000
66	E	78	ASN	0	-0.029	-0.020	19.504	-0.003	-0.003	0.000	0.000	0.000	0.000
67	E	79	LEU	0	0.025	0.026	18.445	0.022	0.022	0.000	0.000	0.000	0.000
68	E	80	ARG	1	0.793	0.886	13.988	-0.236	-0.236	0.000	0.000	0.000	0.000
69	E	81	MET	0	-0.009	0.010	12.725	-0.008	-0.008	0.000	0.000	0.000	0.000
70	E	82	ILE	0	-0.011	-0.006	11.904	0.080	0.080	0.000	0.000	0.000	0.000
71	E	83	LEU	0	0.015	0.014	8.699	-0.042	-0.042	0.000	0.000	0.000	0.000
72	E	84	ARG	1	0.836	0.879	11.643	-0.352	-0.352	0.000	0.000	0.000	0.000
73	E	85	ASN	0	0.015	0.001	11.854	-0.051	-0.051	0.000	0.000	0.000	0.000
74	E	86	LEU	0	-0.048	-0.007	5.895	0.123	0.123	0.000	0.000	0.000	0.000
75	E	87	ILE	0	0.049	0.024	9.842	-0.211	-0.211	0.000	0.000	0.000	0.000
76	E	88	GLU	-1	-0.790	-0.909	8.525	0.454	0.454	0.000	0.000	0.000	0.000
77	E	89	ASN	0	-0.085	-0.042	9.010	0.113	0.113	0.000	0.000	0.000	0.000
78	E	90	ASP	-1	-0.774	-0.862	8.849	0.848	0.848	0.000	0.000	0.000	0.000
79	E	91	SER	0	-0.050	-0.022	6.287	0.482	0.482	0.000	0.000	0.000	0.000
80	E	92	GLY	0	0.017	0.005	6.939	-0.451	-0.451	0.000	0.000	0.000	0.000
81	E	93	VAL	0	-0.096	-0.049	7.329	0.443	0.443	0.000	0.000	0.000	0.000
82	E	94	TYR	0	0.029	0.002	8.084	-0.397	-0.397	0.000	0.000	0.000	0.000
83	E	95	TYR	0	-0.007	-0.018	10.972	-0.028	-0.028	0.000	0.000	0.000	0.000
84	E	97	ALA	0	0.000	-0.023	16.599	-0.022	-0.022	0.000	0.000	0.000	0.000
85	E	98	THR	0	0.010	0.004	20.075	-0.006	-0.006	0.000	0.000	0.000	0.000
86	E	99	TRP	0	-0.015	-0.001	23.768	0.002	0.002	0.000	0.000	0.000	0.000
87	E	100	ASP	-1	-0.780	-0.903	27.162	0.143	0.143	0.000	0.000	0.000	0.000
88	E	101	GLN	0	0.026	0.000	28.539	-0.003	-0.003	0.000	0.000	0.000	0.000
89	E	102	ASN	0	-0.065	-0.026	31.475	-0.013	-0.013	0.000	0.000	0.000	0.000
90	E	103	TYR	0	-0.017	-0.005	30.459	0.000	0.000	0.000	0.000	0.000	0.000
91	E	104	TYR	0	0.032	0.031	32.133	-0.001	-0.001	0.000	0.000	0.000	0.000
92	E	105	LYS	1	0.898	0.948	27.923	-0.144	-0.144	0.000	0.000	0.000	0.000
93	E	106	LYS	1	0.853	0.935	23.099	-0.271	-0.271	0.000	0.000	0.000	0.000
94	E	107	LEU	0	-0.027	-0.001	22.253	-0.008	-0.008	0.000	0.000	0.000	0.000
95	E	108	PHE	0	0.006	-0.009	17.594	0.014	0.014	0.000	0.000	0.000	0.000
96	E	109	GLY	0	0.057	0.028	16.496	-0.034	-0.034	0.000	0.000	0.000	0.000
97	E	110	SER	0	-0.022	0.000	13.333	0.046	0.046	0.000	0.000	0.000	0.000
98	E	111	GLY	0	-0.026	-0.006	11.729	-0.013	-0.013	0.000	0.000	0.000	0.000
99	E	112	THR	0	0.019	0.000	5.851	-0.259	-0.259	0.000	0.000	0.000	0.000
100	E	113	SER	0	-0.021	-0.012	5.000	-0.047	-0.047	0.000	0.000	0.000	0.000
101	E	114	LEU	0	-0.009	0.005	2.804	-1.550	0.348	1.069	-1.095	-1.872	0.009
102	E	115	VAL	0	0.011	-0.008	2.044	-5.697	-3.956	3.466	-1.799	-3.408	-0.002
103	E	116	VAL	0	0.037	0.023	2.336	-2.754	-1.282	3.948	-2.959	-2.462	-0.034
104	E	117	THR	0	0.024	0.026	3.925	-0.299	-0.084	0.001	-0.026	-0.189	0.000
105	E	137	GLN	0	0.004	0.003	30.976	0.000	0.000	0.000	0.000	0.000	0.000
106	E	138	LYS	1	0.809	0.884	29.771	-0.124	-0.124	0.000	0.000	0.000	0.000
107	E	139	VAL	0	0.025	0.009	27.610	-0.010	-0.010	0.000	0.000	0.000	0.000
108	E	140	THR	0	-0.021	-0.016	28.747	0.004	0.004	0.000	0.000	0.000	0.000
109	E	141	GLN	0	0.024	0.029	25.656	0.010	0.010	0.000	0.000	0.000	0.000
110	E	146	VAL	0	0.070	0.041	26.354	0.002	0.002	0.000	0.000	0.000	0.000
111	E	147	ARG	1	0.883	0.920	24.539	-0.065	-0.065	0.000	0.000	0.000	0.000
112	E	148	LYS	1	0.990	0.987	27.382	-0.111	-0.111	0.000	0.000	0.000	0.000
113	E	149	ALA	0	0.003	0.000	31.641	0.006	0.006	0.000	0.000	0.000	0.000
114	E	154	VAL	0	0.055	0.035	31.072	-0.002	-0.002	0.000	0.000	0.000	0.000
115	E	155	THR	0	-0.010	0.014	33.905	0.000	0.000	0.000	0.000	0.000	0.000
116	E	156	LEU	0	-0.053	-0.015	27.840	0.001	0.001	0.000	0.000	0.000	0.000
117	E	157	ASN	0	0.025	-0.009	30.246	0.004	0.004	0.000	0.000	0.000	0.000
118	E	158	CYS	0	-0.023	-0.003	23.898	0.004	0.004	0.000	0.000	0.000	0.000
119	E	159	LEU	0	0.001	0.012	31.667	-0.010	-0.010	0.000	0.000	0.000	0.000
120	E	160	TYR	0	0.014	-0.009	31.944	0.011	0.011	0.000	0.000	0.000	0.000
121	E	161	GLU	-1	-0.804	-0.877	33.684	0.107	0.107	0.000	0.000	0.000	0.000
122	E	162	THR	0	0.027	0.023	34.538	0.010	0.010	0.000	0.000	0.000	0.000
123	E	163	SER	0	0.007	-0.007	35.779	-0.004	-0.004	0.000	0.000	0.000	0.000
124	E	164	TRP	0	0.011	0.008	31.046	0.004	0.004	0.000	0.000	0.000	0.000
125	E	165	TRP	0	0.045	0.023	38.778	-0.001	-0.001	0.000	0.000	0.000	0.000
126	E	166	SER	0	-0.002	-0.007	39.588	-0.002	-0.002	0.000	0.000	0.000	0.000
127	E	167	TYR	0	-0.002	-0.001	34.577	0.004	0.004	0.000	0.000	0.000	0.000
128	E	168	TYR	0	0.017	0.013	32.647	-0.006	-0.006	0.000	0.000	0.000	0.000
129	E	169	ILE	0	0.005	0.000	30.981	0.009	0.009	0.000	0.000	0.000	0.000
130	E	170	PHE	0	-0.020	-0.011	27.393	-0.006	-0.006	0.000	0.000	0.000	0.000
131	E	171	TRP	0	0.000	-0.010	26.990	0.010	0.010	0.000	0.000	0.000	0.000
132	E	172	TYR	0	-0.037	-0.037	22.130	-0.004	-0.004	0.000	0.000	0.000	0.000
133	E	173	LYS	1	0.885	0.940	22.343	-0.148	-0.148	0.000	0.000	0.000	0.000
134	E	174	ARG	1	0.937	0.981	12.757	-0.490	-0.490	0.000	0.000	0.000	0.000
135	E	175	LEU	0	-0.005	0.003	18.061	-0.022	-0.022	0.000	0.000	0.000	0.000
136	E	176	PRO	0	0.000	-0.020	15.814	0.041	0.041	0.000	0.000	0.000	0.000
137	E	177	SER	0	0.000	-0.020	13.763	0.015	0.015	0.000	0.000	0.000	0.000
138	E	178	LYS	1	0.828	0.907	9.058	-0.464	-0.464	0.000	0.000	0.000	0.000
139	E	179	GLU	-1	-0.790	-0.854	13.581	0.242	0.242	0.000	0.000	0.000	0.000
140	E	180	MET	0	-0.005	-0.007	16.504	-0.043	-0.043	0.000	0.000	0.000	0.000
141	E	181	ILE	0	0.013	0.021	18.685	-0.012	-0.012	0.000	0.000	0.000	0.000
142	E	182	PHE	0	0.034	-0.002	22.068	-0.003	-0.003	0.000	0.000	0.000	0.000
143	E	183	LEU	0	-0.101	-0.042	25.231	-0.013	-0.013	0.000	0.000	0.000	0.000
144	E	184	ILE	0	-0.017	-0.014	28.274	-0.011	-0.011	0.000	0.000	0.000	0.000
145	E	185	ARG	1	0.792	0.858	30.226	-0.103	-0.103	0.000	0.000	0.000	0.000
146	E	186	GLN	0	-0.025	-0.006	32.465	-0.010	-0.010	0.000	0.000	0.000	0.000
147	E	187	GLY	0	0.074	0.030	34.928	0.007	0.007	0.000	0.000	0.000	0.000
148	E	188	SER	0	-0.057	-0.053	37.516	-0.004	-0.004	0.000	0.000	0.000	0.000
149	E	189	ASP	-1	-0.800	-0.867	39.127	0.086	0.086	0.000	0.000	0.000	0.000
150	E	190	GLU	-1	-0.775	-0.841	39.075	0.096	0.096	0.000	0.000	0.000	0.000
151	E	191	GLN	0	0.039	0.008	41.778	0.001	0.001	0.000	0.000	0.000	0.000
152	E	192	ASN	0	-0.052	-0.025	40.019	0.003	0.003	0.000	0.000	0.000	0.000
153	E	193	ALA	0	0.084	0.045	36.593	-0.004	-0.004	0.000	0.000	0.000	0.000
154	E	194	LYS	1	0.845	0.902	36.701	-0.077	-0.077	0.000	0.000	0.000	0.000
155	E	195	SER	0	0.034	0.029	34.476	-0.003	-0.003	0.000	0.000	0.000	0.000
156	E	196	GLY	0	0.078	0.044	35.116	0.004	0.004	0.000	0.000	0.000	0.000
157	E	197	ARG	1	0.882	0.936	33.550	-0.069	-0.069	0.000	0.000	0.000	0.000
158	E	198	TYR	0	0.048	0.024	28.764	0.005	0.005	0.000	0.000	0.000	0.000
159	E	199	SER	0	0.017	-0.008	34.108	-0.006	-0.006	0.000	0.000	0.000	0.000
160	E	200	VAL	0	-0.002	0.012	34.632	0.006	0.006	0.000	0.000	0.000	0.000
161	E	201	ASN	0	0.017	0.019	36.368	-0.005	-0.005	0.000	0.000	0.000	0.000
162	E	202	PHE	0	-0.004	-0.001	38.232	0.004	0.004	0.000	0.000	0.000	0.000
163	E	203	LYS	1	0.873	0.942	38.566	-0.091	-0.091	0.000	0.000	0.000	0.000
164	E	204	LYS	1	0.887	0.939	41.124	-0.086	-0.086	0.000	0.000	0.000	0.000
165	E	205	ALA	0	0.064	0.030	42.056	0.002	0.002	0.000	0.000	0.000	0.000
166	E	206	ALA	0	0.008	0.003	40.892	0.001	0.001	0.000	0.000	0.000	0.000
167	E	207	LYS	1	0.873	0.954	37.186	-0.089	-0.089	0.000	0.000	0.000	0.000
168	E	208	SER	0	0.003	0.009	36.330	0.004	0.004	0.000	0.000	0.000	0.000
169	E	209	VAL	0	0.033	-0.009	32.798	-0.005	-0.005	0.000	0.000	0.000	0.000
170	E	210	ALA	0	0.000	0.008	33.404	0.007	0.007	0.000	0.000	0.000	0.000
171	E	211	LEU	0	0.023	0.033	29.399	-0.005	-0.005	0.000	0.000	0.000	0.000
172	E	212	THR	0	-0.045	-0.046	33.139	-0.004	-0.004	0.000	0.000	0.000	0.000
173	E	213	ILE	0	-0.036	-0.024	29.442	0.004	0.004	0.000	0.000	0.000	0.000
174	E	214	SER	0	0.046	0.037	33.977	-0.007	-0.007	0.000	0.000	0.000	0.000
175	E	223	LYS	1	0.841	0.908	17.978	-0.247	-0.247	0.000	0.000	0.000	0.000
176	E	224	TYR	0	0.031	0.003	21.052	0.011	0.011	0.000	0.000	0.000	0.000
177	E	225	PHE	0	0.016	0.010	18.000	0.004	0.004	0.000	0.000	0.000	0.000
178	E	227	ALA	0	0.048	0.015	24.644	0.015	0.015	0.000	0.000	0.000	0.000
179	E	228	LEU	0	-0.012	0.003	26.684	-0.016	-0.016	0.000	0.000	0.000	0.000
180	E	229	GLY	0	0.033	0.015	28.560	0.016	0.016	0.000	0.000	0.000	0.000
181	E	230	GLU	-1	-0.878	-0.944	30.345	0.132	0.132	0.000	0.000	0.000	0.000
182	E	231	SER	0	-0.002	-0.006	32.734	-0.011	-0.011	0.000	0.000	0.000	0.000
183	E	232	LEU	0	-0.027	0.000	31.974	0.011	0.011	0.000	0.000	0.000	0.000
184	E	233	THR	0	0.004	-0.015	32.379	-0.001	-0.001	0.000	0.000	0.000	0.000
185	E	234	ARG	1	0.942	0.957	29.672	-0.133	-0.133	0.000	0.000	0.000	0.000
186	E	235	ALA	0	0.053	0.029	27.929	0.017	0.017	0.000	0.000	0.000	0.000
187	E	236	ASP	-1	-0.803	-0.868	27.701	0.180	0.180	0.000	0.000	0.000	0.000
188	E	237	LYS	1	0.830	0.913	25.430	-0.154	-0.154	0.000	0.000	0.000	0.000
189	E	238	LEU	0	-0.046	-0.015	23.593	-0.017	-0.017	0.000	0.000	0.000	0.000
190	E	239	ILE	0	0.026	0.028	24.058	0.033	0.033	0.000	0.000	0.000	0.000
191	E	240	PHE	0	0.033	0.000	21.483	-0.014	-0.014	0.000	0.000	0.000	0.000
192	E	241	GLY	0	0.053	0.044	24.106	-0.005	-0.005	0.000	0.000	0.000	0.000
193	E	242	LYS	1	0.889	0.942	20.509	-0.211	-0.211	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:13:ILE)