FMO DATABASE

FMODB ID: 37JML

Calculation Name: 2EBD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EBD

Chain ID: A

ChEMBL ID:

UniProt ID: O67185

Base Structure: X-ray

Registration Date: 2023-09-27

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	309
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4593419.312683
FMO2-HF: Nuclear repulsion	4474424.134884
FMO2-HF: Total energy	-118995.177799
FMO2-MP2: Total energy	-119341.241598

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(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.
-3.451	-41.381	66.235	-9.481	-18.824	-0.105

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 : -0.107 / q_NPA : -0.060

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	THR	0	-0.047	-0.023	3.028	-1.062	1.031	0.184	-0.694	-1.583	0.002
4	A	4	LYS	1	0.848	0.905	6.715	1.223	1.223	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.008	0.010	8.145	0.287	0.287	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.026	-0.032	10.324	0.117	0.117	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.054	0.043	12.993	0.114	0.114	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.041	0.001	16.550	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.040	0.011	18.908	0.038	0.038	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.025	-0.015	22.640	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.094	-0.088	25.460	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.010	0.003	28.137	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.005	0.003	31.500	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.937	0.956	35.071	0.141	0.141	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.081	-0.022	37.857	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.037	0.020	37.281	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.006	0.013	39.136	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.008	-0.019	40.011	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.008	-0.040	39.994	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.048	0.026	43.095	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.855	-0.904	44.255	-0.079	-0.079	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.007	-0.015	41.352	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.876	-0.909	45.851	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.878	0.945	48.727	0.061	0.061	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.084	-0.026	46.582	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.003	-0.006	46.108	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.930	-0.963	49.435	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.025	-0.022	44.716	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.056	0.006	46.347	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.768	-0.896	42.903	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.903	-0.936	43.217	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.000	-0.006	43.634	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.028	0.017	39.419	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.014	0.003	39.026	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.041	-0.010	38.527	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.888	0.945	39.126	0.053	0.053	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.025	-0.018	35.458	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.035	0.021	34.284	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.050	-0.008	34.240	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.841	0.940	36.118	0.073	0.073	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.956	-0.980	35.996	-0.099	-0.099	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.850	0.928	35.252	0.098	0.098	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.953	0.984	33.834	0.145	0.145	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.028	0.013	36.001	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.030	-0.022	35.635	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.935	0.959	37.663	0.106	0.106	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.946	-0.986	40.392	-0.117	-0.117	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.764	-0.841	36.057	-0.159	-0.159	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.014	0.017	36.347	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.070	0.036	30.651	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.039	0.009	31.610	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.036	-0.004	31.159	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.008	0.008	30.974	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.033	0.013	27.446	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.002	-0.013	26.680	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.053	-0.023	27.100	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.023	0.035	24.810	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.040	0.012	22.745	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.921	0.960	22.489	0.225	0.225	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.898	-0.938	23.473	-0.278	-0.278	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.037	0.020	19.405	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.011	-0.003	18.474	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.911	0.952	19.483	0.257	0.257	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.863	-0.934	18.845	-0.362	-0.362	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.022	-0.002	15.159	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.092	-0.038	15.860	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.030	-0.001	14.572	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.025	-0.022	17.896	0.038	0.038	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.011	-0.025	19.664	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.911	-0.983	20.969	-0.385	-0.385	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.912	-0.927	16.503	-0.518	-0.518	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.074	-0.033	16.218	-0.098	-0.098	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.763	-0.876	14.052	-0.869	-0.869	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.074	-0.046	16.728	0.050	0.050	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.031	-0.005	18.285	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.011	0.007	17.702	0.037	0.037	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.038	-0.013	21.567	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.016	0.001	23.269	0.018	0.018	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.022	-0.026	25.209	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.033	-0.024	28.731	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.006	0.005	31.731	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.007	0.013	32.765	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.046	0.006	33.878	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.919	0.953	35.784	0.193	0.193	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.988	1.004	36.018	0.142	0.142	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.022	0.006	34.991	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.015	-0.024	32.753	0.012	0.012	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.051	0.047	28.395	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.038	-0.012	30.019	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.009	0.011	25.514	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.027	-0.012	27.121	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.052	-0.020	29.148	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.025	0.001	26.130	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.042	-0.015	24.936	0.028	0.028	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.001	0.000	26.931	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.097	-0.047	30.071	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.063	-0.028	23.708	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.891	0.950	26.627	0.212	0.212	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.048	0.043	23.327	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.953	0.941	24.890	0.240	0.240	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.024	0.025	25.082	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.012	0.026	20.668	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.015	0.018	19.879	0.024	0.024	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.041	0.006	21.986	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.064	-0.028	20.684	0.036	0.036	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.693	-0.844	24.672	-0.335	-0.335	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.035	-0.016	21.845	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.008	-0.007	26.103	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.043	0.015	24.497	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.058	0.029	26.243	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	CYS	0	0.014	0.009	26.411	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.027	0.001	22.483	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.028	-0.017	21.722	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.082	0.021	16.654	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.015	0.005	17.056	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.020	0.005	16.846	-0.053	-0.053	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.001	-0.004	18.147	-0.047	-0.047	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.043	-0.023	12.512	-0.071	-0.071	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.827	-0.901	13.538	-0.904	-0.904	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.001	0.003	14.256	-0.072	-0.072	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.000	-0.012	14.039	-0.049	-0.049	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.793	-0.880	8.698	-2.293	-2.293	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.015	0.017	10.485	-0.130	-0.130	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.050	-0.024	12.482	0.037	0.037	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.002	0.012	6.980	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.831	0.917	4.712	3.193	3.294	-0.001	-0.007	-0.093	0.000
127	A	127	SER	0	-0.067	-0.033	8.546	0.210	0.210	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.022	-0.027	9.988	0.135	0.135	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.891	0.949	10.817	0.740	0.740	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.018	0.016	12.288	0.112	0.112	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.898	0.957	8.497	0.960	0.960	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.012	0.030	10.179	-0.444	-0.444	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.011	0.003	12.803	0.131	0.131	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.016	0.003	15.029	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.001	-0.002	16.075	0.033	0.033	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.015	-0.029	19.058	0.023	0.023	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.041	0.036	22.464	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.042	-0.036	24.220	0.014	0.014	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.710	-0.862	27.866	-0.250	-0.250	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.868	0.923	30.983	0.161	0.161	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.058	0.020	31.631	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.025	-0.026	35.336	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.993	-1.000	37.578	-0.159	-0.159	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.018	0.009	37.064	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.038	-0.005	38.046	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.739	-0.858	40.509	-0.089	-0.089	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.054	-0.063	40.269	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.923	-0.950	45.433	-0.073	-0.073	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.829	-0.896	43.714	-0.083	-0.083	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.914	0.947	44.265	0.058	0.058	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.123	-0.052	42.964	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.034	-0.051	39.448	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.031	0.000	39.206	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.025	0.015	39.895	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.052	-0.026	35.431	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.023	-0.009	33.155	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.052	0.036	33.643	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.792	-0.861	32.929	-0.170	-0.170	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.017	-0.026	30.226	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.064	-0.030	27.171	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.047	0.020	23.437	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.038	-0.023	21.059	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.013	0.004	15.638	0.017	0.017	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.021	0.016	13.890	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.036	-0.020	10.913	-0.043	-0.043	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.010	-0.024	7.856	0.088	0.088	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.856	0.935	4.091	2.155	2.243	-0.001	-0.017	-0.070	0.000
168	A	168	SER	0	-0.068	-0.038	3.936	-1.508	0.205	-0.001	-1.089	-0.623	-0.002
169	A	169	GLU	-1	-0.875	-0.956	1.629	-3.843	-31.992	51.538	-18.484	-4.904	-0.052
170	A	170	ASP	-1	-0.787	-0.873	2.462	16.059	-0.142	1.670	16.431	-1.901	-0.009
171	A	171	LYS	1	1.007	0.970	2.316	-5.473	-4.126	3.107	-1.756	-2.698	-0.013
172	A	172	SER	0	-0.064	0.001	2.450	-1.099	-1.207	2.334	-0.538	-1.688	-0.012
173	A	173	ASP	-1	-0.724	-0.831	2.118	-11.284	-10.102	5.169	-2.686	-3.665	-0.023
174	A	174	ILE	0	-0.027	0.002	4.059	1.240	1.464	0.001	-0.027	-0.198	0.000
175	A	175	LEU	0	-0.063	-0.034	4.049	-0.309	-0.125	0.001	-0.030	-0.155	0.000
176	A	176	ALA	0	-0.002	-0.003	6.320	0.224	0.224	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.053	-0.032	9.824	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.917	0.969	12.888	0.272	0.272	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.010	0.013	15.945	0.021	0.021	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.064	-0.052	19.489	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.022	-0.013	23.131	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.884	-0.912	26.593	-0.116	-0.116	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.063	0.023	30.163	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.076	-0.048	32.935	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.023	-0.022	32.034	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.919	-0.956	34.738	-0.127	-0.127	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.907	-0.969	35.662	-0.088	-0.088	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.069	-0.036	33.960	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.072	-0.039	31.736	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.034	-0.009	34.818	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.039	0.031	36.811	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.745	-0.846	38.805	-0.106	-0.106	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.016	-0.034	42.186	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	CYS	0	-0.101	-0.052	44.512	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.004	0.010	40.185	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.036	-0.011	39.566	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.028	-0.015	35.577	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.777	0.889	38.728	0.109	0.109	0.000	0.000	0.000	0.000
199	A	199	MET	0	0.014	0.006	36.093	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.946	0.991	38.061	0.088	0.088	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.023	-0.006	37.447	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.926	0.957	36.954	0.053	0.053	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.840	-0.926	37.192	-0.072	-0.072	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.032	0.013	32.297	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.004	0.005	32.555	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.938	0.976	32.148	0.070	0.070	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.031	-0.024	30.284	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.065	0.020	28.523	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.029	-0.014	27.185	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.933	0.966	26.835	0.046	0.046	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.020	0.000	25.844	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	MET	0	-0.001	0.024	22.766	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.859	-0.945	21.729	-0.043	-0.043	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.929	-0.969	21.889	-0.060	-0.060	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.027	0.024	18.270	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	CYS	0	-0.049	-0.028	17.646	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.914	0.941	17.038	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.815	-0.875	17.663	-0.109	-0.109	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.057	-0.027	12.880	0.016	0.016	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.035	-0.018	12.650	0.014	0.014	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.875	-0.925	13.600	0.203	0.203	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.869	0.951	10.725	0.035	0.035	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.044	-0.031	9.091	0.059	0.059	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.035	-0.013	9.829	0.176	0.176	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.066	-0.033	9.851	0.075	0.075	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.952	0.980	12.667	-0.366	-0.366	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.032	0.014	15.707	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.882	-0.957	17.861	0.138	0.138	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.974	-0.991	13.038	0.428	0.428	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.047	-0.009	13.654	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.067	-0.034	13.671	0.014	0.014	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.023	-0.016	15.434	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.021	0.020	16.282	-0.044	-0.044	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.010	-0.012	16.816	0.015	0.015	0.000	0.000	0.000	0.000
235	A	235	PRO	0	-0.020	-0.003	19.463	-0.039	-0.039	0.000	0.000	0.000	0.000
236	A	236	HIS	0	0.035	0.016	21.875	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.005	-0.008	24.090	0.040	0.040	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.005	0.001	27.259	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	ASN	0	0.036	-0.011	29.889	0.014	0.014	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.058	0.037	30.410	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.835	0.904	30.864	0.061	0.061	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.006	0.012	28.006	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	ILE	0	0.036	0.022	25.561	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.047	-0.042	26.944	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.073	0.030	28.972	0.009	0.009	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.019	-0.006	22.580	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.004	-0.002	24.224	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.864	-0.938	25.257	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.854	0.949	26.736	0.029	0.029	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.009	0.001	20.272	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.057	-0.022	22.377	0.011	0.011	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.005	0.010	18.971	0.014	0.014	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.008	-0.009	22.230	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.872	0.946	23.977	0.024	0.024	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.910	-0.960	24.920	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.900	0.965	19.034	-0.069	-0.069	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.001	0.002	20.476	-0.023	-0.023	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.028	-0.005	21.334	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.004	-0.014	23.208	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.045	-0.037	25.562	0.010	0.010	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.034	0.015	28.222	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.024	0.023	30.078	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.932	0.954	29.631	0.131	0.131	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.131	-0.118	27.993	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.032	0.029	32.118	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.009	0.006	29.945	-0.026	-0.026	0.000	0.000	0.000	0.000
267	A	267	THR	0	0.039	0.009	27.820	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.023	-0.038	28.110	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.010	0.009	24.488	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.006	-0.002	23.606	-0.036	-0.036	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.028	0.008	24.590	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	ILE	0	0.054	0.010	18.417	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	PRO	0	-0.035	0.009	19.563	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.027	0.000	20.625	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.006	-0.002	21.867	0.014	0.014	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.007	-0.001	15.031	0.009	0.009	0.000	0.000	0.000	0.000
277	A	277	HIS	1	0.799	0.901	18.917	0.327	0.327	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.756	-0.834	20.718	-0.162	-0.162	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.026	0.023	19.130	0.024	0.024	0.000	0.000	0.000	0.000
280	A	280	ILE	0	-0.036	-0.023	15.626	0.024	0.024	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.900	0.952	19.033	0.268	0.268	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.923	-0.957	22.484	-0.103	-0.103	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.030	-0.015	20.679	0.023	0.023	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.828	0.918	19.970	0.115	0.115	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.009	0.005	13.935	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.885	0.946	13.903	-0.157	-0.157	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.824	0.884	9.529	0.645	0.645	0.000	0.000	0.000	0.000
288	A	288	GLY	0	-0.032	-0.021	8.323	0.154	0.154	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.790	-0.880	9.381	0.101	0.101	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.025	-0.012	7.773	-0.151	-0.151	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.011	-0.013	10.857	0.042	0.042	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.040	0.019	12.302	-0.084	-0.084	0.000	0.000	0.000	0.000
293	A	293	MET	0	-0.035	-0.005	13.170	0.029	0.029	0.000	0.000	0.000	0.000
294	A	294	THR	0	0.000	-0.004	16.684	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.022	-0.032	19.441	0.010	0.010	0.000	0.000	0.000	0.000
296	A	296	MET	0	0.058	0.045	22.671	0.005	0.005	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.068	-0.029	25.695	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.086	0.032	28.104	0.007	0.007	0.000	0.000	0.000	0.000
299	A	299	GLY	0	-0.028	0.005	29.710	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.011	0.001	28.850	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.016	0.017	24.702	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	TRP	0	0.010	-0.019	22.910	0.006	0.006	0.000	0.000	0.000	0.000
303	A	303	GLY	0	0.052	0.020	19.421	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.022	-0.017	16.368	0.024	0.024	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.022	0.007	11.278	-0.038	-0.038	0.000	0.000	0.000	0.000
306	A	306	LEU	0	0.002	0.017	9.926	0.054	0.054	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.001	-0.003	7.565	-0.207	-0.207	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.917	0.977	1.960	-0.822	-1.226	2.234	-0.584	-1.246	0.004
309	A	309	TYR	0	0.014	-0.028	6.332	-0.304	-0.304	0.000	0.000	0.000	0.000

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