FMO DATABASE

FMODB ID: G6J11

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2247889.194778
FMO2-HF: Nuclear repulsion	2169530.970521
FMO2-HF: Total energy	-78358.224257
FMO2-MP2: Total energy	-78587.715999

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.
-13.942	-5.188	5.904	-6.253	-8.405	-0.02

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 : -0.065 / q_NPA : -0.039

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	0.105	0.063	3.833	-1.457	0.913	-0.029	-1.247	-1.094	0.001
4	E	16	THR	0	-0.011	-0.019	6.610	0.358	0.358	0.000	0.000	0.000	0.000
5	E	17	GLY	0	0.016	0.017	9.425	-0.107	-0.107	0.000	0.000	0.000	0.000
6	E	18	SER	0	-0.057	-0.017	9.007	-0.057	-0.057	0.000	0.000	0.000	0.000
7	E	19	SER	0	0.051	0.019	9.513	0.165	0.165	0.000	0.000	0.000	0.000
8	E	20	ALA	0	-0.019	-0.029	6.114	-0.009	-0.009	0.000	0.000	0.000	0.000
9	E	21	GLU	-1	-0.835	-0.883	8.028	0.430	0.430	0.000	0.000	0.000	0.000
10	E	22	ILE	0	-0.025	-0.019	6.507	0.158	0.158	0.000	0.000	0.000	0.000
11	E	23	THR	0	0.006	-0.007	9.611	-0.181	-0.181	0.000	0.000	0.000	0.000
12	E	24	CYS	0	-0.029	0.012	12.447	0.030	0.030	0.000	0.000	0.000	0.000
13	E	25	ASP	-1	-0.907	-0.953	14.362	0.207	0.207	0.000	0.000	0.000	0.000
14	E	26	LEU	0	0.040	-0.002	16.217	-0.016	-0.016	0.000	0.000	0.000	0.000
15	E	27	ALA	0	0.001	0.005	19.881	-0.008	-0.008	0.000	0.000	0.000	0.000
16	E	28	GLU	-1	-0.771	-0.878	21.735	0.224	0.224	0.000	0.000	0.000	0.000
17	E	29	GLY	0	-0.008	0.003	24.788	-0.007	-0.007	0.000	0.000	0.000	0.000
18	E	30	SER	0	-0.020	-0.021	28.289	-0.001	-0.001	0.000	0.000	0.000	0.000
19	E	31	THR	0	-0.043	-0.016	24.866	0.004	0.004	0.000	0.000	0.000	0.000
20	E	32	GLY	0	0.046	0.011	26.968	-0.013	-0.013	0.000	0.000	0.000	0.000
21	E	33	TYR	0	-0.025	0.004	25.850	0.008	0.008	0.000	0.000	0.000	0.000
22	E	34	ILE	0	-0.015	-0.007	19.450	0.001	0.001	0.000	0.000	0.000	0.000
23	E	35	HIS	0	-0.030	-0.021	20.809	0.035	0.035	0.000	0.000	0.000	0.000
24	E	36	TRP	0	0.083	0.031	12.416	0.043	0.043	0.000	0.000	0.000	0.000
25	E	37	TYR	0	-0.036	-0.028	16.104	-0.050	-0.050	0.000	0.000	0.000	0.000
26	E	38	LEU	0	0.029	0.038	10.656	0.057	0.057	0.000	0.000	0.000	0.000
27	E	39	HIS	0	0.008	0.005	12.384	-0.130	-0.130	0.000	0.000	0.000	0.000
28	E	40	GLN	0	0.054	0.024	11.635	0.156	0.156	0.000	0.000	0.000	0.000
29	E	41	GLU	-1	-0.767	-0.846	12.991	0.380	0.380	0.000	0.000	0.000	0.000
30	E	42	GLY	0	-0.021	-0.034	14.882	-0.044	-0.044	0.000	0.000	0.000	0.000
31	E	43	LYS	1	0.841	0.925	14.890	-0.554	-0.554	0.000	0.000	0.000	0.000
32	E	44	ALA	0	-0.017	-0.006	17.890	0.020	0.020	0.000	0.000	0.000	0.000
33	E	45	PRO	0	-0.022	-0.021	16.984	0.032	0.032	0.000	0.000	0.000	0.000
34	E	46	GLN	0	0.030	0.018	17.021	-0.048	-0.048	0.000	0.000	0.000	0.000
35	E	47	ARG	1	0.842	0.928	17.537	-0.230	-0.230	0.000	0.000	0.000	0.000
36	E	48	LEU	0	-0.027	-0.004	14.258	-0.022	-0.022	0.000	0.000	0.000	0.000
37	E	49	LEU	0	0.024	0.021	17.332	-0.043	-0.043	0.000	0.000	0.000	0.000
38	E	50	TYR	0	-0.032	-0.043	20.467	0.016	0.016	0.000	0.000	0.000	0.000
39	E	51	TYR	0	0.035	0.037	21.327	-0.006	-0.006	0.000	0.000	0.000	0.000
40	E	52	ASP	-1	-0.836	-0.893	23.345	0.179	0.179	0.000	0.000	0.000	0.000
41	E	53	SER	0	-0.022	-0.022	24.481	-0.006	-0.006	0.000	0.000	0.000	0.000
42	E	54	TYR	0	-0.026	-0.004	25.399	-0.006	-0.006	0.000	0.000	0.000	0.000
43	E	55	THR	0	-0.045	-0.036	28.944	-0.012	-0.012	0.000	0.000	0.000	0.000
44	E	56	SER	0	-0.014	-0.020	25.423	-0.002	-0.002	0.000	0.000	0.000	0.000
45	E	57	SER	0	-0.002	-0.007	25.189	0.020	0.020	0.000	0.000	0.000	0.000
46	E	58	VAL	0	0.037	0.009	21.277	0.019	0.019	0.000	0.000	0.000	0.000
47	E	59	VAL	0	-0.040	-0.008	24.517	-0.016	-0.016	0.000	0.000	0.000	0.000
48	E	60	LEU	0	0.001	-0.014	20.749	0.028	0.028	0.000	0.000	0.000	0.000
49	E	61	GLU	-1	-0.876	-0.937	21.999	0.263	0.263	0.000	0.000	0.000	0.000
50	E	62	SER	0	-0.034	-0.025	20.720	0.019	0.019	0.000	0.000	0.000	0.000
51	E	63	GLY	0	0.064	0.047	23.079	-0.008	-0.008	0.000	0.000	0.000	0.000
52	E	64	ILE	0	0.014	0.013	18.223	0.031	0.031	0.000	0.000	0.000	0.000
53	E	65	SER	0	0.018	-0.049	17.946	0.039	0.039	0.000	0.000	0.000	0.000
54	E	66	PRO	0	-0.044	-0.038	18.991	0.025	0.025	0.000	0.000	0.000	0.000
55	E	67	GLY	0	0.076	0.066	20.019	-0.033	-0.033	0.000	0.000	0.000	0.000
56	E	68	LYS	1	0.756	0.905	13.154	-0.726	-0.726	0.000	0.000	0.000	0.000
57	E	69	TYR	0	-0.031	-0.035	12.814	0.071	0.071	0.000	0.000	0.000	0.000
58	E	70	ASP	-1	-0.813	-0.897	15.436	0.315	0.315	0.000	0.000	0.000	0.000
59	E	71	THR	0	0.012	0.002	16.018	0.079	0.079	0.000	0.000	0.000	0.000
60	E	72	TYR	0	-0.020	-0.008	18.314	-0.045	-0.045	0.000	0.000	0.000	0.000
61	E	73	GLY	0	0.040	-0.003	19.740	0.017	0.017	0.000	0.000	0.000	0.000
62	E	74	SER	0	0.011	0.024	22.779	-0.019	-0.019	0.000	0.000	0.000	0.000
63	E	75	THR	0	0.026	0.023	25.331	0.006	0.006	0.000	0.000	0.000	0.000
64	E	76	ARG	1	0.905	0.939	20.298	-0.145	-0.145	0.000	0.000	0.000	0.000
65	E	77	LYS	1	0.842	0.920	18.750	-0.222	-0.222	0.000	0.000	0.000	0.000
66	E	78	ASN	0	-0.034	-0.032	19.396	-0.004	-0.004	0.000	0.000	0.000	0.000
67	E	79	LEU	0	0.045	0.034	18.608	0.026	0.026	0.000	0.000	0.000	0.000
68	E	80	ARG	1	0.768	0.867	13.773	-0.313	-0.313	0.000	0.000	0.000	0.000
69	E	81	MET	0	0.006	0.000	12.637	-0.022	-0.022	0.000	0.000	0.000	0.000
70	E	82	ILE	0	-0.012	0.008	11.682	0.135	0.135	0.000	0.000	0.000	0.000
71	E	83	LEU	0	0.010	0.014	8.777	-0.112	-0.112	0.000	0.000	0.000	0.000
72	E	84	ARG	1	0.889	0.936	11.345	-0.443	-0.443	0.000	0.000	0.000	0.000
73	E	85	ASN	0	0.027	0.020	12.068	-0.063	-0.063	0.000	0.000	0.000	0.000
74	E	86	LEU	0	-0.045	-0.014	6.204	0.113	0.113	0.000	0.000	0.000	0.000
75	E	87	ILE	0	0.049	0.016	9.983	-0.212	-0.212	0.000	0.000	0.000	0.000
76	E	88	GLU	-1	-0.794	-0.907	8.476	0.455	0.455	0.000	0.000	0.000	0.000
77	E	89	ASN	0	-0.041	-0.027	8.886	0.171	0.171	0.000	0.000	0.000	0.000
78	E	90	ASP	-1	-0.835	-0.895	9.166	0.862	0.862	0.000	0.000	0.000	0.000
79	E	91	SER	0	-0.078	-0.012	6.413	0.468	0.468	0.000	0.000	0.000	0.000
80	E	92	GLY	0	0.026	-0.001	6.855	-0.409	-0.409	0.000	0.000	0.000	0.000
81	E	93	VAL	0	-0.112	-0.055	7.366	0.460	0.460	0.000	0.000	0.000	0.000
82	E	94	TYR	0	-0.014	-0.049	7.796	-0.344	-0.344	0.000	0.000	0.000	0.000
83	E	95	TYR	0	-0.031	-0.027	10.788	-0.054	-0.054	0.000	0.000	0.000	0.000
84	E	97	ALA	0	0.013	-0.024	16.414	-0.035	-0.035	0.000	0.000	0.000	0.000
85	E	98	THR	0	0.028	0.020	20.014	-0.002	-0.002	0.000	0.000	0.000	0.000
86	E	99	TRP	0	-0.044	-0.011	23.647	-0.003	-0.003	0.000	0.000	0.000	0.000
87	E	100	ASP	-1	-0.783	-0.896	26.982	0.146	0.146	0.000	0.000	0.000	0.000
88	E	101	GLN	0	0.042	0.017	28.446	-0.004	-0.004	0.000	0.000	0.000	0.000
89	E	102	ASN	0	-0.049	-0.017	31.304	-0.012	-0.012	0.000	0.000	0.000	0.000
90	E	103	TYR	0	-0.019	-0.006	31.039	0.001	0.001	0.000	0.000	0.000	0.000
91	E	104	TYR	0	-0.024	0.007	31.878	-0.005	-0.005	0.000	0.000	0.000	0.000
92	E	105	LYS	1	0.933	0.957	27.184	-0.143	-0.143	0.000	0.000	0.000	0.000
93	E	106	LYS	1	0.870	0.940	23.179	-0.273	-0.273	0.000	0.000	0.000	0.000
94	E	107	LEU	0	-0.015	-0.019	22.314	-0.008	-0.008	0.000	0.000	0.000	0.000
95	E	108	PHE	0	-0.028	-0.022	17.761	0.016	0.016	0.000	0.000	0.000	0.000
96	E	109	GLY	0	0.040	0.023	16.768	-0.030	-0.030	0.000	0.000	0.000	0.000
97	E	110	SER	0	-0.038	0.003	12.390	0.033	0.033	0.000	0.000	0.000	0.000
98	E	111	GLY	0	0.011	0.008	11.537	-0.043	-0.043	0.000	0.000	0.000	0.000
99	E	112	THR	0	0.004	-0.001	5.987	-0.185	-0.185	0.000	0.000	0.000	0.000
100	E	113	SER	0	-0.012	-0.013	4.984	0.053	0.053	0.000	0.000	0.000	0.000
101	E	114	LEU	0	-0.004	0.015	2.787	-2.794	-0.509	0.990	-1.208	-2.067	0.010
102	E	115	VAL	0	0.014	-0.024	2.141	-4.986	-3.257	2.692	-1.498	-2.924	-0.003
103	E	116	VAL	0	0.048	0.041	2.519	-3.753	-1.550	2.251	-2.286	-2.167	-0.028
104	E	117	THR	0	-0.004	0.011	4.149	-0.354	-0.187	0.000	-0.014	-0.153	0.000
105	E	137	GLN	0	0.005	0.002	31.193	-0.001	-0.001	0.000	0.000	0.000	0.000
106	E	138	LYS	1	0.819	0.900	29.564	-0.118	-0.118	0.000	0.000	0.000	0.000
107	E	139	VAL	0	0.001	-0.015	27.409	-0.007	-0.007	0.000	0.000	0.000	0.000
108	E	140	THR	0	-0.016	-0.009	28.443	0.004	0.004	0.000	0.000	0.000	0.000
109	E	141	GLN	0	0.042	0.043	25.640	0.006	0.006	0.000	0.000	0.000	0.000
110	E	146	VAL	0	0.016	-0.001	26.145	0.000	0.000	0.000	0.000	0.000	0.000
111	E	147	ARG	1	0.953	0.963	24.111	-0.039	-0.039	0.000	0.000	0.000	0.000
112	E	148	LYS	1	0.982	0.982	27.090	-0.089	-0.089	0.000	0.000	0.000	0.000
113	E	149	ALA	0	0.017	0.002	31.471	0.006	0.006	0.000	0.000	0.000	0.000
114	E	154	VAL	0	0.033	0.032	31.110	-0.001	-0.001	0.000	0.000	0.000	0.000
115	E	155	THR	0	0.007	0.003	34.250	0.001	0.001	0.000	0.000	0.000	0.000
116	E	156	LEU	0	-0.057	0.000	27.829	0.000	0.000	0.000	0.000	0.000	0.000
117	E	157	ASN	0	0.046	0.007	30.759	0.003	0.003	0.000	0.000	0.000	0.000
118	E	158	CYS	0	-0.035	-0.027	23.973	0.006	0.006	0.000	0.000	0.000	0.000
119	E	159	LEU	0	-0.005	0.021	31.647	-0.007	-0.007	0.000	0.000	0.000	0.000
120	E	160	TYR	0	0.049	0.021	31.988	0.008	0.008	0.000	0.000	0.000	0.000
121	E	161	GLU	-1	-0.849	-0.902	33.535	0.104	0.104	0.000	0.000	0.000	0.000
122	E	162	THR	0	0.032	-0.002	34.401	0.010	0.010	0.000	0.000	0.000	0.000
123	E	163	SER	0	0.033	0.015	36.082	-0.004	-0.004	0.000	0.000	0.000	0.000
124	E	164	TRP	0	0.009	0.027	31.180	0.002	0.002	0.000	0.000	0.000	0.000
125	E	165	TRP	0	0.053	0.028	38.737	-0.003	-0.003	0.000	0.000	0.000	0.000
126	E	166	SER	0	0.003	0.003	38.718	-0.001	-0.001	0.000	0.000	0.000	0.000
127	E	167	TYR	0	0.008	-0.031	34.968	0.004	0.004	0.000	0.000	0.000	0.000
128	E	168	TYR	0	0.032	0.031	32.513	-0.008	-0.008	0.000	0.000	0.000	0.000
129	E	169	ILE	0	0.014	0.009	30.942	0.009	0.009	0.000	0.000	0.000	0.000
130	E	170	PHE	0	-0.039	-0.022	27.408	-0.007	-0.007	0.000	0.000	0.000	0.000
131	E	171	TRP	0	0.020	0.004	26.966	0.008	0.008	0.000	0.000	0.000	0.000
132	E	172	TYR	0	0.004	-0.002	22.241	-0.005	-0.005	0.000	0.000	0.000	0.000
133	E	173	LYS	1	0.901	0.957	22.235	-0.120	-0.120	0.000	0.000	0.000	0.000
134	E	174	ARG	1	0.965	0.972	13.006	-0.391	-0.391	0.000	0.000	0.000	0.000
135	E	175	LEU	0	0.027	0.010	18.429	-0.020	-0.020	0.000	0.000	0.000	0.000
136	E	176	PRO	0	0.011	-0.001	15.811	0.039	0.039	0.000	0.000	0.000	0.000
137	E	177	SER	0	0.031	0.000	13.587	-0.016	-0.016	0.000	0.000	0.000	0.000
138	E	178	LYS	1	0.781	0.875	8.630	-0.365	-0.365	0.000	0.000	0.000	0.000
139	E	179	GLU	-1	-0.798	-0.855	13.775	0.226	0.226	0.000	0.000	0.000	0.000
140	E	180	MET	0	-0.067	-0.032	16.333	-0.045	-0.045	0.000	0.000	0.000	0.000
141	E	181	ILE	0	0.050	0.040	18.764	-0.006	-0.006	0.000	0.000	0.000	0.000
142	E	182	PHE	0	-0.003	-0.022	22.265	-0.004	-0.004	0.000	0.000	0.000	0.000
143	E	183	LEU	0	-0.100	-0.038	25.397	-0.012	-0.012	0.000	0.000	0.000	0.000
144	E	184	ILE	0	0.000	-0.006	28.297	-0.009	-0.009	0.000	0.000	0.000	0.000
145	E	185	ARG	1	0.794	0.852	30.634	-0.099	-0.099	0.000	0.000	0.000	0.000
146	E	186	GLN	0	-0.038	-0.008	32.577	-0.009	-0.009	0.000	0.000	0.000	0.000
147	E	187	GLY	0	0.071	0.015	35.100	0.007	0.007	0.000	0.000	0.000	0.000
148	E	188	SER	0	-0.010	0.020	37.461	-0.004	-0.004	0.000	0.000	0.000	0.000
149	E	189	ASP	-1	-0.878	-0.942	38.918	0.081	0.081	0.000	0.000	0.000	0.000
150	E	190	GLU	-1	-0.800	-0.844	38.934	0.091	0.091	0.000	0.000	0.000	0.000
151	E	191	GLN	0	0.039	0.010	41.718	0.000	0.000	0.000	0.000	0.000	0.000
152	E	192	ASN	0	-0.063	-0.029	40.067	0.002	0.002	0.000	0.000	0.000	0.000
153	E	193	ALA	0	0.080	0.046	36.964	-0.004	-0.004	0.000	0.000	0.000	0.000
154	E	194	LYS	1	0.842	0.906	37.117	-0.069	-0.069	0.000	0.000	0.000	0.000
155	E	195	SER	0	0.030	0.023	34.971	-0.002	-0.002	0.000	0.000	0.000	0.000
156	E	196	GLY	0	0.066	0.043	35.074	0.002	0.002	0.000	0.000	0.000	0.000
157	E	197	ARG	1	0.901	0.944	33.609	-0.059	-0.059	0.000	0.000	0.000	0.000
158	E	198	TYR	0	-0.011	-0.011	29.113	0.001	0.001	0.000	0.000	0.000	0.000
159	E	199	SER	0	0.054	0.013	34.223	-0.003	-0.003	0.000	0.000	0.000	0.000
160	E	200	VAL	0	-0.011	-0.022	34.895	0.006	0.006	0.000	0.000	0.000	0.000
161	E	201	ASN	0	0.029	0.030	36.835	-0.003	-0.003	0.000	0.000	0.000	0.000
162	E	202	PHE	0	-0.010	-0.007	38.360	0.004	0.004	0.000	0.000	0.000	0.000
163	E	203	LYS	1	0.912	0.982	38.630	-0.080	-0.080	0.000	0.000	0.000	0.000
164	E	204	LYS	1	0.941	0.952	40.878	-0.081	-0.081	0.000	0.000	0.000	0.000
165	E	205	ALA	0	0.070	0.019	42.041	0.002	0.002	0.000	0.000	0.000	0.000
166	E	206	ALA	0	-0.007	0.001	40.393	-0.001	-0.001	0.000	0.000	0.000	0.000
167	E	207	LYS	1	0.919	0.987	37.963	-0.083	-0.083	0.000	0.000	0.000	0.000
168	E	208	SER	0	-0.047	-0.040	36.479	0.002	0.002	0.000	0.000	0.000	0.000
169	E	209	VAL	0	-0.007	-0.005	32.653	-0.005	-0.005	0.000	0.000	0.000	0.000
170	E	210	ALA	0	-0.007	0.000	33.496	0.006	0.006	0.000	0.000	0.000	0.000
171	E	211	LEU	0	0.007	0.020	29.810	-0.006	-0.006	0.000	0.000	0.000	0.000
172	E	212	THR	0	-0.017	-0.015	33.475	-0.004	-0.004	0.000	0.000	0.000	0.000
173	E	213	ILE	0	-0.032	-0.012	29.152	0.001	0.001	0.000	0.000	0.000	0.000
174	E	214	SER	0	0.056	0.041	33.590	-0.006	-0.006	0.000	0.000	0.000	0.000
175	E	223	LYS	1	0.864	0.930	18.525	-0.202	-0.202	0.000	0.000	0.000	0.000
176	E	224	TYR	0	-0.003	-0.020	21.439	0.010	0.010	0.000	0.000	0.000	0.000
177	E	225	PHE	0	0.018	0.016	18.667	0.003	0.003	0.000	0.000	0.000	0.000
178	E	227	ALA	0	0.027	0.010	24.664	0.008	0.008	0.000	0.000	0.000	0.000
179	E	228	LEU	0	-0.005	0.005	26.751	-0.015	-0.015	0.000	0.000	0.000	0.000
180	E	229	GLY	0	0.005	0.012	28.594	0.016	0.016	0.000	0.000	0.000	0.000
181	E	230	GLU	-1	-0.896	-0.947	30.244	0.134	0.134	0.000	0.000	0.000	0.000
182	E	231	SER	0	0.008	-0.004	32.679	-0.012	-0.012	0.000	0.000	0.000	0.000
183	E	232	LEU	0	-0.033	-0.002	31.900	0.011	0.011	0.000	0.000	0.000	0.000
184	E	233	THR	0	0.030	0.023	32.339	-0.003	-0.003	0.000	0.000	0.000	0.000
185	E	234	ARG	1	1.017	1.004	29.231	-0.142	-0.142	0.000	0.000	0.000	0.000
186	E	235	ALA	0	0.046	0.019	27.835	0.018	0.018	0.000	0.000	0.000	0.000
187	E	236	ASP	-1	-0.789	-0.891	27.933	0.185	0.185	0.000	0.000	0.000	0.000
188	E	237	LYS	1	0.800	0.893	25.200	-0.161	-0.161	0.000	0.000	0.000	0.000
189	E	238	LEU	0	-0.039	-0.004	22.852	-0.015	-0.015	0.000	0.000	0.000	0.000
190	E	239	ILE	0	0.030	0.000	24.187	0.029	0.029	0.000	0.000	0.000	0.000
191	E	240	PHE	0	0.008	-0.018	21.524	-0.011	-0.011	0.000	0.000	0.000	0.000
192	E	241	GLY	0	0.066	0.049	24.012	-0.003	-0.003	0.000	0.000	0.000	0.000
193	E	242	LYS	1	0.889	0.920	20.123	-0.182	-0.182	0.000	0.000	0.000	0.000

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