FMO DATABASE

FMODB ID: K36M3

Calculation Name: 4YTE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4YTE

Chain ID: A

ChEMBL ID:

UniProt ID: Q58125

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2116777.220629
FMO2-HF: Nuclear repulsion	2042659.793685
FMO2-HF: Total energy	-74117.426944
FMO2-MP2: Total energy	-74334.319336

3D Structure Molmil

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(A:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-45.154	-37.85	24.442	-10.813	-20.929	-0.01

Interaction energy analysis for fragmet #1(A:1: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 : 0.006

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	A	3	ILE	0	-0.024	-0.004	2.794	0.352	2.521	0.173	-0.708	-1.634	0.000
4	A	4	SER	0	0.029	0.002	5.190	-0.394	-0.369	-0.001	-0.005	-0.019	0.000
5	A	5	ILE	0	-0.046	-0.008	8.405	0.276	0.276	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.053	-0.067	11.304	-0.126	-0.126	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.027	0.020	14.907	0.038	0.038	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.014	-0.003	16.320	0.056	0.056	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.027	-0.012	17.836	0.034	0.034	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.019	-0.005	20.597	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.073	0.026	20.070	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.909	0.941	24.549	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.026	0.006	25.925	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.025	-0.005	21.155	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.012	0.009	26.197	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.875	-0.916	28.817	0.073	0.073	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.018	-0.024	31.024	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.053	-0.026	26.210	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.896	0.978	29.563	-0.092	-0.092	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.034	0.012	23.274	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.033	0.016	26.119	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.906	-0.955	27.198	0.114	0.114	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.865	0.941	28.576	-0.122	-0.122	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.041	-0.029	23.959	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.028	0.038	24.554	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.004	-0.018	21.987	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.929	-0.968	21.410	0.136	0.136	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.013	0.038	20.919	0.026	0.026	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.030	0.017	18.131	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.003	-0.034	18.841	0.026	0.026	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.029	-0.014	17.540	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.049	0.018	14.465	0.062	0.062	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.061	0.019	13.667	0.048	0.048	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.009	0.017	14.851	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.053	-0.038	10.655	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.008	0.013	10.070	0.206	0.206	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.055	0.025	10.463	0.059	0.059	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.997	-1.003	10.943	0.689	0.689	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.002	-0.011	6.407	0.281	0.281	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.038	0.026	7.023	0.623	0.623	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.917	0.956	8.305	-0.572	-0.572	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.050	-0.010	7.149	-0.148	-0.148	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.020	-0.007	6.188	0.447	0.447	0.000	0.000	0.000	0.000
44	A	44	HIS	1	0.745	0.847	1.987	-25.934	-27.359	12.568	-4.691	-6.452	0.042
45	A	45	ASP	-1	-0.825	-0.920	2.767	-4.132	-3.046	0.042	-0.287	-0.841	0.000
46	A	46	VAL	0	-0.015	-0.001	4.786	-0.263	-0.265	-0.001	-0.016	0.020	0.000
47	A	47	VAL	0	0.022	0.017	7.665	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.043	-0.027	10.685	0.166	0.166	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.053	-0.075	13.145	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.816	-0.943	15.875	0.157	0.157	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.007	0.010	19.197	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.018	-0.015	22.607	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.988	0.967	23.257	0.033	0.033	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.897	-0.938	24.913	0.027	0.027	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.122	-0.041	21.613	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.054	-0.040	19.321	0.027	0.027	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.042	0.029	24.962	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.778	-0.896	24.992	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.913	-0.951	24.413	0.029	0.029	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.071	-0.045	22.502	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	TRP	0	0.011	-0.018	18.205	0.017	0.017	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.935	0.982	19.491	0.017	0.017	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.844	0.921	19.237	-0.200	-0.200	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.037	-0.030	15.056	0.032	0.032	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.949	-0.984	14.868	-0.105	-0.105	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.898	-0.950	15.514	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.121	-0.052	12.811	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.002	0.001	11.165	0.042	0.042	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.091	-0.033	10.744	-0.125	-0.125	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.927	0.969	11.222	0.539	0.539	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.022	0.003	13.165	0.016	0.016	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.030	-0.007	15.355	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.035	0.008	17.660	0.038	0.038	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.897	-0.948	19.095	-0.128	-0.128	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.790	-0.868	16.908	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.007	-0.005	15.983	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.876	-0.938	15.682	-0.411	-0.411	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.005	0.005	12.963	-0.105	-0.105	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.002	-0.007	11.601	-0.089	-0.089	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.926	0.959	12.028	0.279	0.279	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.075	-0.029	6.923	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.020	0.003	6.324	-0.471	-0.471	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.813	-0.914	2.486	-9.309	-5.917	2.835	-2.807	-3.419	-0.035
84	A	84	ILE	0	-0.037	-0.022	3.292	0.393	0.773	1.211	-0.292	-1.299	0.001
85	A	85	HIS	0	0.009	0.050	6.272	-0.226	-0.226	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.019	-0.003	8.296	0.048	0.048	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.002	-0.010	11.022	-0.124	-0.124	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.014	0.016	14.771	0.023	0.023	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.020	0.031	16.132	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.027	0.015	19.391	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.012	-0.008	21.283	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.033	-0.015	22.543	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.900	0.950	23.546	-0.127	-0.127	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.070	0.028	21.309	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.011	-0.026	18.807	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.044	0.003	20.065	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	ASN	0	0.011	0.014	22.132	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.040	0.019	16.951	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.018	0.010	17.256	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.001	-0.010	18.321	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.053	-0.013	19.601	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.013	-0.007	13.514	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.014	0.008	16.037	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.987	-1.004	16.801	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.051	-0.024	16.666	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.047	-0.001	11.590	-0.066	-0.066	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.022	0.021	9.195	0.063	0.063	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.909	-0.971	11.735	-0.065	-0.065	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.086	-0.055	10.393	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.017	0.017	8.302	0.208	0.208	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.021	-0.016	6.478	0.083	0.083	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.020	0.019	9.602	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.062	-0.013	10.394	0.071	0.071	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.032	0.015	12.930	0.022	0.022	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.031	0.023	13.425	0.022	0.022	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.037	0.020	15.733	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.051	0.017	18.297	0.023	0.023	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.009	-0.004	20.785	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.034	0.017	20.018	0.030	0.030	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.105	0.048	16.590	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.006	-0.003	19.148	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.041	-0.013	22.299	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.036	0.018	16.968	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.021	0.017	19.382	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.972	0.965	21.210	-0.171	-0.171	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.087	-0.035	22.553	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.062	0.025	18.939	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.922	-0.949	22.526	0.105	0.105	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.009	-0.016	24.464	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.068	0.022	20.917	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.028	0.030	17.552	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.882	0.961	20.940	-0.086	-0.086	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.039	-0.010	23.793	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.928	0.953	22.466	0.012	0.012	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.785	0.879	13.902	0.063	0.063	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.890	0.926	18.337	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.736	-0.827	14.425	0.023	0.023	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.003	0.009	13.121	0.061	0.061	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.005	0.017	12.492	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.064	-0.053	12.978	0.035	0.035	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.003	-0.020	11.401	0.026	0.026	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.020	-0.026	12.450	-0.067	-0.067	0.000	0.000	0.000	0.000
143	A	143	MET	0	0.010	0.004	6.704	0.036	0.036	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.044	-0.046	11.615	-0.043	-0.043	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.067	-0.004	14.314	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.014	0.006	15.583	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.001	0.002	18.029	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.022	0.007	18.478	0.026	0.026	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.010	0.033	14.472	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.120	0.060	16.165	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.078	-0.077	17.679	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.040	0.018	18.524	0.037	0.037	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.055	-0.034	19.440	0.016	0.016	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.006	0.016	13.659	-0.051	-0.051	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.964	0.965	15.493	-0.255	-0.255	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.045	0.029	14.322	0.027	0.027	0.000	0.000	0.000	0.000
157	A	157	TYR	0	0.068	0.023	10.816	0.029	0.029	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.031	-0.014	12.638	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.024	-0.015	8.276	0.031	0.031	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.008	0.011	12.370	-0.057	-0.057	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.054	0.019	13.846	0.055	0.055	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.932	0.966	15.067	-0.238	-0.238	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.010	-0.007	18.004	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.030	0.001	21.310	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.957	-0.967	24.013	0.129	0.129	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.013	-0.009	23.756	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.901	0.961	21.291	-0.181	-0.181	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.896	-0.955	17.616	0.263	0.263	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.056	-0.038	17.029	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.064	0.037	12.230	0.017	0.017	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.038	0.031	12.149	0.011	0.011	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.859	-0.941	12.024	0.427	0.427	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.879	-0.931	9.742	0.540	0.540	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.063	-0.037	7.890	0.376	0.376	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.007	-0.003	7.433	0.342	0.342	0.000	0.000	0.000	0.000
176	A	176	ASN	0	0.019	-0.008	7.595	0.007	0.007	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.886	0.952	2.895	-2.665	-3.462	4.292	-0.943	-2.551	0.003
178	A	178	LEU	0	-0.004	-0.006	2.655	-3.978	-2.303	0.517	-0.951	-1.241	-0.013
179	A	179	VAL	0	0.001	-0.006	5.145	-0.220	-0.201	-0.001	-0.004	-0.014	0.000
180	A	180	GLU	-1	-0.843	-0.941	3.422	0.120	0.369	0.011	-0.047	-0.212	0.000
181	A	181	LEU	0	-0.026	0.003	2.297	-1.803	-0.566	2.665	-0.957	-2.945	-0.008
182	A	182	VAL	0	-0.018	0.015	3.159	1.353	0.550	0.132	0.907	-0.235	0.000
183	A	183	LYS	1	0.890	0.941	6.511	-0.414	-0.414	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.065	-0.020	4.564	0.298	0.397	-0.001	-0.012	-0.087	0.000
185	A	185	VAL	0	0.011	0.010	6.472	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.033	-0.015	8.741	-0.164	-0.164	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.856	0.945	10.144	-0.702	-0.702	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.009	-0.017	10.975	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.017	-0.002	8.999	0.007	0.007	0.000	0.000	0.000	0.000
190	A	190	TYR	0	0.000	-0.012	11.135	-0.059	-0.059	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.029	0.018	11.609	0.019	0.019	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.013	-0.002	14.158	-0.044	-0.044	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.007	0.011	16.891	0.027	0.027	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.030	-0.005	18.112	-0.023	-0.023	0.000	0.000	0.000	0.000

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