FMO DATABASE

FMODB ID: 85RLY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2247765.309923
FMO2-HF: Nuclear repulsion	2169406.447276
FMO2-HF: Total energy	-78358.862647
FMO2-MP2: Total energy	-78588.355848

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.
-13.56	-4.596	6.062	-6.408	-8.619	-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 : -0.073 / 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	0.096	0.055	3.833	-1.558	0.845	-0.029	-1.268	-1.106	0.001
4	E	16	THR	0	0.010	-0.010	6.527	0.349	0.349	0.000	0.000	0.000	0.000
5	E	17	GLY	0	0.007	0.010	9.381	-0.096	-0.096	0.000	0.000	0.000	0.000
6	E	18	SER	0	-0.052	-0.016	9.435	-0.059	-0.059	0.000	0.000	0.000	0.000
7	E	19	SER	0	0.047	0.024	9.488	0.160	0.160	0.000	0.000	0.000	0.000
8	E	20	ALA	0	-0.012	-0.019	6.186	0.020	0.020	0.000	0.000	0.000	0.000
9	E	21	GLU	-1	-0.820	-0.878	8.124	0.419	0.419	0.000	0.000	0.000	0.000
10	E	22	ILE	0	-0.028	-0.018	6.670	0.161	0.161	0.000	0.000	0.000	0.000
11	E	23	THR	0	0.014	-0.006	9.657	-0.168	-0.168	0.000	0.000	0.000	0.000
12	E	24	CYS	0	-0.033	0.014	12.410	0.021	0.021	0.000	0.000	0.000	0.000
13	E	25	ASP	-1	-0.931	-0.967	14.410	0.185	0.185	0.000	0.000	0.000	0.000
14	E	26	LEU	0	0.041	0.000	16.195	-0.017	-0.017	0.000	0.000	0.000	0.000
15	E	27	ALA	0	-0.003	0.001	19.853	-0.005	-0.005	0.000	0.000	0.000	0.000
16	E	28	GLU	-1	-0.764	-0.874	21.546	0.210	0.210	0.000	0.000	0.000	0.000
17	E	29	GLY	0	-0.009	0.003	24.685	-0.006	-0.006	0.000	0.000	0.000	0.000
18	E	30	SER	0	-0.025	-0.023	28.222	0.000	0.000	0.000	0.000	0.000	0.000
19	E	31	THR	0	-0.042	-0.015	24.668	0.003	0.003	0.000	0.000	0.000	0.000
20	E	32	GLY	0	0.049	0.017	26.950	-0.012	-0.012	0.000	0.000	0.000	0.000
21	E	33	TYR	0	-0.007	0.013	25.753	0.005	0.005	0.000	0.000	0.000	0.000
22	E	34	ILE	0	0.001	0.001	19.391	0.000	0.000	0.000	0.000	0.000	0.000
23	E	35	HIS	0	-0.028	-0.019	20.725	0.031	0.031	0.000	0.000	0.000	0.000
24	E	36	TRP	0	0.071	0.024	12.178	0.036	0.036	0.000	0.000	0.000	0.000
25	E	37	TYR	0	-0.046	-0.038	16.032	-0.042	-0.042	0.000	0.000	0.000	0.000
26	E	38	LEU	0	0.044	0.039	11.022	0.059	0.059	0.000	0.000	0.000	0.000
27	E	39	HIS	0	0.000	-0.004	12.283	-0.113	-0.113	0.000	0.000	0.000	0.000
28	E	40	GLN	0	0.058	0.018	11.631	0.144	0.144	0.000	0.000	0.000	0.000
29	E	41	GLU	-1	-0.770	-0.844	12.896	0.316	0.316	0.000	0.000	0.000	0.000
30	E	42	GLY	0	-0.017	-0.029	14.758	-0.037	-0.037	0.000	0.000	0.000	0.000
31	E	43	LYS	1	0.838	0.916	14.774	-0.491	-0.491	0.000	0.000	0.000	0.000
32	E	44	ALA	0	-0.009	0.000	17.880	0.016	0.016	0.000	0.000	0.000	0.000
33	E	45	PRO	0	-0.024	-0.016	16.881	0.030	0.030	0.000	0.000	0.000	0.000
34	E	46	GLN	0	0.020	0.017	16.863	-0.029	-0.029	0.000	0.000	0.000	0.000
35	E	47	ARG	1	0.820	0.908	17.433	-0.211	-0.211	0.000	0.000	0.000	0.000
36	E	48	LEU	0	-0.020	0.002	14.070	-0.024	-0.024	0.000	0.000	0.000	0.000
37	E	49	LEU	0	0.016	0.011	17.157	-0.037	-0.037	0.000	0.000	0.000	0.000
38	E	50	TYR	0	-0.050	-0.043	20.371	0.013	0.013	0.000	0.000	0.000	0.000
39	E	51	TYR	0	0.060	0.045	21.378	-0.002	-0.002	0.000	0.000	0.000	0.000
40	E	52	ASP	-1	-0.829	-0.890	23.304	0.167	0.167	0.000	0.000	0.000	0.000
41	E	53	SER	0	-0.011	-0.018	24.395	-0.005	-0.005	0.000	0.000	0.000	0.000
42	E	54	TYR	0	-0.023	-0.002	25.384	-0.004	-0.004	0.000	0.000	0.000	0.000
43	E	55	THR	0	-0.029	-0.030	28.931	-0.011	-0.011	0.000	0.000	0.000	0.000
44	E	56	SER	0	-0.034	-0.030	25.445	-0.002	-0.002	0.000	0.000	0.000	0.000
45	E	57	SER	0	0.000	-0.006	25.189	0.019	0.019	0.000	0.000	0.000	0.000
46	E	58	VAL	0	0.031	0.006	21.321	0.017	0.017	0.000	0.000	0.000	0.000
47	E	59	VAL	0	-0.035	-0.010	24.507	-0.015	-0.015	0.000	0.000	0.000	0.000
48	E	60	LEU	0	0.010	-0.006	20.843	0.025	0.025	0.000	0.000	0.000	0.000
49	E	61	GLU	-1	-0.838	-0.909	22.185	0.237	0.237	0.000	0.000	0.000	0.000
50	E	62	SER	0	-0.042	-0.028	20.932	0.017	0.017	0.000	0.000	0.000	0.000
51	E	63	GLY	0	0.059	0.047	23.272	-0.011	-0.011	0.000	0.000	0.000	0.000
52	E	64	ILE	0	0.010	0.012	18.488	0.027	0.027	0.000	0.000	0.000	0.000
53	E	65	SER	0	0.025	-0.037	17.976	0.036	0.036	0.000	0.000	0.000	0.000
54	E	66	PRO	0	-0.049	-0.028	19.007	0.031	0.031	0.000	0.000	0.000	0.000
55	E	67	GLY	0	0.063	0.051	19.991	-0.030	-0.030	0.000	0.000	0.000	0.000
56	E	68	LYS	1	0.773	0.893	13.094	-0.675	-0.675	0.000	0.000	0.000	0.000
57	E	69	TYR	0	-0.031	-0.029	12.531	0.062	0.062	0.000	0.000	0.000	0.000
58	E	70	ASP	-1	-0.801	-0.867	15.438	0.326	0.326	0.000	0.000	0.000	0.000
59	E	71	THR	0	0.021	0.006	16.018	0.075	0.075	0.000	0.000	0.000	0.000
60	E	72	TYR	0	-0.022	-0.009	18.314	-0.041	-0.041	0.000	0.000	0.000	0.000
61	E	73	GLY	0	0.033	-0.005	19.831	0.016	0.016	0.000	0.000	0.000	0.000
62	E	74	SER	0	0.009	0.023	22.744	-0.017	-0.017	0.000	0.000	0.000	0.000
63	E	75	THR	0	0.026	0.023	25.415	0.005	0.005	0.000	0.000	0.000	0.000
64	E	76	ARG	1	0.901	0.939	20.492	-0.148	-0.148	0.000	0.000	0.000	0.000
65	E	77	LYS	1	0.856	0.924	18.754	-0.207	-0.207	0.000	0.000	0.000	0.000
66	E	78	ASN	0	-0.029	-0.026	19.503	-0.004	-0.004	0.000	0.000	0.000	0.000
67	E	79	LEU	0	0.046	0.032	18.659	0.026	0.026	0.000	0.000	0.000	0.000
68	E	80	ARG	1	0.762	0.869	14.013	-0.324	-0.324	0.000	0.000	0.000	0.000
69	E	81	MET	0	0.004	-0.002	12.687	-0.019	-0.019	0.000	0.000	0.000	0.000
70	E	82	ILE	0	-0.007	0.006	11.684	0.137	0.137	0.000	0.000	0.000	0.000
71	E	83	LEU	0	0.009	0.019	8.690	-0.113	-0.113	0.000	0.000	0.000	0.000
72	E	84	ARG	1	0.863	0.899	11.345	-0.422	-0.422	0.000	0.000	0.000	0.000
73	E	85	ASN	0	0.018	0.018	12.041	-0.054	-0.054	0.000	0.000	0.000	0.000
74	E	86	LEU	0	-0.044	-0.014	6.054	0.096	0.096	0.000	0.000	0.000	0.000
75	E	87	ILE	0	0.050	0.019	9.973	-0.200	-0.200	0.000	0.000	0.000	0.000
76	E	88	GLU	-1	-0.785	-0.905	8.413	0.415	0.415	0.000	0.000	0.000	0.000
77	E	89	ASN	0	-0.069	-0.040	8.886	0.107	0.107	0.000	0.000	0.000	0.000
78	E	90	ASP	-1	-0.831	-0.892	9.067	0.810	0.810	0.000	0.000	0.000	0.000
79	E	91	SER	0	-0.053	-0.017	6.382	0.415	0.415	0.000	0.000	0.000	0.000
80	E	92	GLY	0	0.024	0.000	6.839	-0.353	-0.353	0.000	0.000	0.000	0.000
81	E	93	VAL	0	-0.108	-0.053	7.267	0.384	0.384	0.000	0.000	0.000	0.000
82	E	94	TYR	0	-0.013	-0.033	7.903	-0.243	-0.243	0.000	0.000	0.000	0.000
83	E	95	TYR	0	-0.026	-0.014	10.700	-0.053	-0.053	0.000	0.000	0.000	0.000
84	E	97	ALA	0	0.013	-0.025	16.342	-0.034	-0.034	0.000	0.000	0.000	0.000
85	E	98	THR	0	0.032	0.026	19.944	0.001	0.001	0.000	0.000	0.000	0.000
86	E	99	TRP	0	-0.033	-0.012	23.580	-0.005	-0.005	0.000	0.000	0.000	0.000
87	E	100	ASP	-1	-0.798	-0.915	26.914	0.126	0.126	0.000	0.000	0.000	0.000
88	E	101	GLN	0	0.047	0.018	28.390	-0.002	-0.002	0.000	0.000	0.000	0.000
89	E	102	ASN	0	-0.058	-0.022	31.253	-0.011	-0.011	0.000	0.000	0.000	0.000
90	E	103	TYR	0	-0.017	-0.005	30.289	0.001	0.001	0.000	0.000	0.000	0.000
91	E	104	TYR	0	0.003	0.021	31.753	-0.003	-0.003	0.000	0.000	0.000	0.000
92	E	105	LYS	1	0.913	0.960	27.429	-0.124	-0.124	0.000	0.000	0.000	0.000
93	E	106	LYS	1	0.828	0.916	22.985	-0.242	-0.242	0.000	0.000	0.000	0.000
94	E	107	LEU	0	-0.014	-0.001	22.269	-0.008	-0.008	0.000	0.000	0.000	0.000
95	E	108	PHE	0	-0.013	-0.014	17.695	0.016	0.016	0.000	0.000	0.000	0.000
96	E	109	GLY	0	0.045	0.025	16.727	-0.027	-0.027	0.000	0.000	0.000	0.000
97	E	110	SER	0	-0.012	0.012	12.463	0.018	0.018	0.000	0.000	0.000	0.000
98	E	111	GLY	0	0.004	0.006	11.492	-0.043	-0.043	0.000	0.000	0.000	0.000
99	E	112	THR	0	0.019	0.009	5.884	-0.200	-0.200	0.000	0.000	0.000	0.000
100	E	113	SER	0	-0.006	-0.009	4.921	0.124	0.124	0.000	0.000	0.000	0.000
101	E	114	LEU	0	-0.008	0.015	2.961	-2.953	-0.499	0.597	-1.188	-1.864	0.006
102	E	115	VAL	0	0.015	-0.023	2.115	-4.768	-3.073	3.178	-1.649	-3.224	-0.004
103	E	116	VAL	0	0.042	0.031	2.532	-3.664	-1.448	2.315	-2.282	-2.249	-0.029
104	E	117	THR	0	0.002	0.018	3.964	-0.307	-0.111	0.001	-0.021	-0.176	0.000
105	E	137	GLN	0	-0.002	-0.002	31.133	-0.002	-0.002	0.000	0.000	0.000	0.000
106	E	138	LYS	1	0.814	0.890	29.545	-0.104	-0.104	0.000	0.000	0.000	0.000
107	E	139	VAL	0	0.008	-0.007	27.293	-0.006	-0.006	0.000	0.000	0.000	0.000
108	E	140	THR	0	-0.023	-0.016	28.430	0.003	0.003	0.000	0.000	0.000	0.000
109	E	141	GLN	0	0.050	0.043	25.566	0.005	0.005	0.000	0.000	0.000	0.000
110	E	146	VAL	0	0.049	0.027	26.156	0.001	0.001	0.000	0.000	0.000	0.000
111	E	147	ARG	1	0.921	0.937	24.182	-0.024	-0.024	0.000	0.000	0.000	0.000
112	E	148	LYS	1	0.970	0.975	27.191	-0.071	-0.071	0.000	0.000	0.000	0.000
113	E	149	ALA	0	0.004	0.000	31.395	0.005	0.005	0.000	0.000	0.000	0.000
114	E	154	VAL	0	0.049	0.042	31.017	-0.001	-0.001	0.000	0.000	0.000	0.000
115	E	155	THR	0	-0.013	-0.009	34.248	0.000	0.000	0.000	0.000	0.000	0.000
116	E	156	LEU	0	-0.059	-0.006	27.789	0.000	0.000	0.000	0.000	0.000	0.000
117	E	157	ASN	0	0.048	0.012	30.512	0.004	0.004	0.000	0.000	0.000	0.000
118	E	158	CYS	0	-0.038	-0.014	23.902	0.006	0.006	0.000	0.000	0.000	0.000
119	E	159	LEU	0	-0.011	0.012	31.568	-0.005	-0.005	0.000	0.000	0.000	0.000
120	E	160	TYR	0	0.034	0.006	31.898	0.008	0.008	0.000	0.000	0.000	0.000
121	E	161	GLU	-1	-0.837	-0.900	33.442	0.092	0.092	0.000	0.000	0.000	0.000
122	E	162	THR	0	0.025	0.004	34.317	0.009	0.009	0.000	0.000	0.000	0.000
123	E	163	SER	0	0.029	0.013	35.981	-0.003	-0.003	0.000	0.000	0.000	0.000
124	E	164	TRP	0	0.005	0.021	30.891	0.002	0.002	0.000	0.000	0.000	0.000
125	E	165	TRP	0	0.056	0.031	38.636	-0.003	-0.003	0.000	0.000	0.000	0.000
126	E	166	SER	0	0.016	0.011	38.706	-0.001	-0.001	0.000	0.000	0.000	0.000
127	E	167	TYR	0	0.006	-0.019	34.812	0.004	0.004	0.000	0.000	0.000	0.000
128	E	168	TYR	0	0.043	0.027	32.425	-0.004	-0.004	0.000	0.000	0.000	0.000
129	E	169	ILE	0	0.015	0.009	30.725	0.008	0.008	0.000	0.000	0.000	0.000
130	E	170	PHE	0	-0.046	-0.026	27.318	-0.006	-0.006	0.000	0.000	0.000	0.000
131	E	171	TRP	0	0.018	0.008	26.915	0.006	0.006	0.000	0.000	0.000	0.000
132	E	172	TYR	0	-0.019	-0.023	22.135	-0.004	-0.004	0.000	0.000	0.000	0.000
133	E	173	LYS	1	0.887	0.945	22.356	-0.100	-0.100	0.000	0.000	0.000	0.000
134	E	174	ARG	1	0.977	0.978	12.862	-0.319	-0.319	0.000	0.000	0.000	0.000
135	E	175	LEU	0	0.015	0.010	18.311	-0.018	-0.018	0.000	0.000	0.000	0.000
136	E	176	PRO	0	0.010	-0.004	15.816	0.032	0.032	0.000	0.000	0.000	0.000
137	E	177	SER	0	0.029	-0.002	13.615	-0.017	-0.017	0.000	0.000	0.000	0.000
138	E	178	LYS	1	0.768	0.856	8.773	-0.296	-0.296	0.000	0.000	0.000	0.000
139	E	179	GLU	-1	-0.808	-0.857	13.741	0.193	0.193	0.000	0.000	0.000	0.000
140	E	180	MET	0	-0.065	-0.028	16.302	-0.041	-0.041	0.000	0.000	0.000	0.000
141	E	181	ILE	0	0.052	0.038	18.715	-0.004	-0.004	0.000	0.000	0.000	0.000
142	E	182	PHE	0	0.007	-0.008	22.223	-0.004	-0.004	0.000	0.000	0.000	0.000
143	E	183	LEU	0	-0.088	-0.039	25.345	-0.011	-0.011	0.000	0.000	0.000	0.000
144	E	184	ILE	0	-0.011	-0.009	28.248	-0.007	-0.007	0.000	0.000	0.000	0.000
145	E	185	ARG	1	0.789	0.852	30.571	-0.089	-0.089	0.000	0.000	0.000	0.000
146	E	186	GLN	0	-0.033	-0.005	32.510	-0.008	-0.008	0.000	0.000	0.000	0.000
147	E	187	GLY	0	0.065	0.020	35.022	0.006	0.006	0.000	0.000	0.000	0.000
148	E	188	SER	0	-0.050	-0.029	37.384	-0.003	-0.003	0.000	0.000	0.000	0.000
149	E	189	ASP	-1	-0.823	-0.902	38.834	0.073	0.073	0.000	0.000	0.000	0.000
150	E	190	GLU	-1	-0.792	-0.844	38.893	0.082	0.082	0.000	0.000	0.000	0.000
151	E	191	GLN	0	0.048	0.017	41.643	0.000	0.000	0.000	0.000	0.000	0.000
152	E	192	ASN	0	-0.064	-0.029	40.000	0.001	0.001	0.000	0.000	0.000	0.000
153	E	193	ALA	0	0.075	0.044	36.909	-0.004	-0.004	0.000	0.000	0.000	0.000
154	E	194	LYS	1	0.848	0.907	37.046	-0.060	-0.060	0.000	0.000	0.000	0.000
155	E	195	SER	0	0.036	0.029	34.863	-0.002	-0.002	0.000	0.000	0.000	0.000
156	E	196	GLY	0	0.059	0.038	35.044	0.002	0.002	0.000	0.000	0.000	0.000
157	E	197	ARG	1	0.904	0.940	33.675	-0.048	-0.048	0.000	0.000	0.000	0.000
158	E	198	TYR	0	0.008	0.000	28.878	0.001	0.001	0.000	0.000	0.000	0.000
159	E	199	SER	0	0.040	0.004	34.179	-0.002	-0.002	0.000	0.000	0.000	0.000
160	E	200	VAL	0	0.002	-0.012	34.838	0.005	0.005	0.000	0.000	0.000	0.000
161	E	201	ASN	0	0.017	0.022	36.773	-0.003	-0.003	0.000	0.000	0.000	0.000
162	E	202	PHE	0	0.007	-0.002	38.301	0.003	0.003	0.000	0.000	0.000	0.000
163	E	203	LYS	1	0.906	0.979	38.527	-0.069	-0.069	0.000	0.000	0.000	0.000
164	E	204	LYS	1	0.914	0.945	40.795	-0.072	-0.072	0.000	0.000	0.000	0.000
165	E	205	ALA	0	0.072	0.021	41.952	0.002	0.002	0.000	0.000	0.000	0.000
166	E	206	ALA	0	-0.019	-0.001	40.367	0.000	0.000	0.000	0.000	0.000	0.000
167	E	207	LYS	1	0.915	0.984	37.381	-0.073	-0.073	0.000	0.000	0.000	0.000
168	E	208	SER	0	-0.027	-0.027	36.396	0.002	0.002	0.000	0.000	0.000	0.000
169	E	209	VAL	0	0.005	-0.005	32.680	-0.004	-0.004	0.000	0.000	0.000	0.000
170	E	210	ALA	0	-0.017	-0.003	33.422	0.005	0.005	0.000	0.000	0.000	0.000
171	E	211	LEU	0	0.012	0.024	29.728	-0.005	-0.005	0.000	0.000	0.000	0.000
172	E	212	THR	0	-0.018	-0.024	33.413	-0.004	-0.004	0.000	0.000	0.000	0.000
173	E	213	ILE	0	-0.043	-0.012	29.099	0.001	0.001	0.000	0.000	0.000	0.000
174	E	214	SER	0	0.063	0.046	33.549	-0.005	-0.005	0.000	0.000	0.000	0.000
175	E	223	LYS	1	0.824	0.896	18.361	-0.170	-0.170	0.000	0.000	0.000	0.000
176	E	224	TYR	0	0.022	-0.008	21.387	0.007	0.007	0.000	0.000	0.000	0.000
177	E	225	PHE	0	0.026	0.027	18.160	0.001	0.001	0.000	0.000	0.000	0.000
178	E	227	ALA	0	0.042	0.005	24.606	0.007	0.007	0.000	0.000	0.000	0.000
179	E	228	LEU	0	-0.002	0.008	26.665	-0.013	-0.013	0.000	0.000	0.000	0.000
180	E	229	GLY	0	0.014	0.012	28.499	0.015	0.015	0.000	0.000	0.000	0.000
181	E	230	GLU	-1	-0.888	-0.947	30.153	0.121	0.121	0.000	0.000	0.000	0.000
182	E	231	SER	0	0.003	-0.005	32.563	-0.011	-0.011	0.000	0.000	0.000	0.000
183	E	232	LEU	0	-0.034	-0.003	31.795	0.011	0.011	0.000	0.000	0.000	0.000
184	E	233	THR	0	0.022	0.003	32.133	-0.002	-0.002	0.000	0.000	0.000	0.000
185	E	234	ARG	1	0.963	0.968	29.233	-0.135	-0.135	0.000	0.000	0.000	0.000
186	E	235	ALA	0	0.030	0.016	27.752	0.017	0.017	0.000	0.000	0.000	0.000
187	E	236	ASP	-1	-0.791	-0.866	27.839	0.166	0.166	0.000	0.000	0.000	0.000
188	E	237	LYS	1	0.821	0.916	25.339	-0.144	-0.144	0.000	0.000	0.000	0.000
189	E	238	LEU	0	-0.033	-0.022	23.337	-0.015	-0.015	0.000	0.000	0.000	0.000
190	E	239	ILE	0	0.030	0.010	24.091	0.027	0.027	0.000	0.000	0.000	0.000
191	E	240	PHE	0	0.016	-0.015	21.360	-0.010	-0.010	0.000	0.000	0.000	0.000
192	E	241	GLY	0	0.064	0.049	23.918	-0.003	-0.003	0.000	0.000	0.000	0.000
193	E	242	LYS	1	0.899	0.936	20.146	-0.153	-0.153	0.000	0.000	0.000	0.000

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