FMO DATABASE

FMODB ID: L7NV9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4594344.271994
FMO2-HF: Nuclear repulsion	4475347.526024
FMO2-HF: Total energy	-118996.74597
FMO2-MP2: Total energy	-119342.702987

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.
0.557	-29.985	56.728	-7.351	-18.836	-0.091

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 : -0.062 / q_NPA : -0.004

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	-0.044	-0.029	3.525	-4.011	0.632	0.041	-2.462	-2.222	0.008
4	A	4	LYS	1	0.812	0.879	6.589	3.565	3.565	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.002	0.001	8.164	0.434	0.434	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.010	-0.018	10.327	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.050	0.042	13.089	0.150	0.150	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.061	-0.023	16.725	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.028	0.007	19.328	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.019	-0.011	23.058	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.100	-0.086	26.004	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.011	0.009	28.868	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.006	-0.006	32.034	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.932	0.967	35.605	0.220	0.220	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.075	-0.023	38.411	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.009	0.006	37.818	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.010	0.011	39.547	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.009	-0.033	40.372	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.002	-0.041	40.355	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.036	0.020	43.385	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.865	-0.900	44.760	-0.135	-0.135	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.010	-0.007	41.614	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.878	-0.917	46.163	-0.107	-0.107	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.874	0.940	49.005	0.107	0.107	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.086	-0.031	47.071	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.017	0.007	46.482	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.867	-0.923	49.768	-0.093	-0.093	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.029	-0.021	45.065	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.016	-0.027	46.587	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.704	-0.839	42.981	-0.138	-0.138	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.854	-0.889	43.404	-0.109	-0.109	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.062	0.021	43.782	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.029	0.014	39.632	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.016	0.008	39.146	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.026	-0.006	38.657	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.842	0.942	39.331	0.107	0.107	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.032	-0.021	35.742	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.032	0.021	34.491	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.059	-0.014	34.382	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.794	0.895	36.341	0.152	0.152	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.892	-0.939	36.394	-0.188	-0.188	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.826	0.916	35.629	0.163	0.163	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.890	0.946	34.017	0.237	0.237	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.026	0.007	36.438	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.023	-0.016	36.095	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.832	0.895	38.163	0.161	0.161	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.840	-0.913	40.923	-0.168	-0.168	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.788	-0.870	36.153	-0.229	-0.229	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.010	0.003	36.430	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.063	0.036	31.052	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.028	-0.006	31.647	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.032	0.006	31.199	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.004	0.004	31.386	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.032	0.012	27.562	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.015	-0.027	26.729	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.026	-0.012	27.153	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.025	0.038	25.236	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.040	0.010	22.802	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.892	0.950	22.548	0.294	0.294	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.873	-0.919	23.581	-0.485	-0.485	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.036	0.020	19.510	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.016	0.001	18.440	-0.072	-0.072	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.921	0.954	19.552	0.376	0.376	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.792	-0.878	18.786	-0.691	-0.691	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.026	-0.002	15.300	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.094	-0.042	15.935	0.013	0.013	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.028	-0.003	14.541	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.002	-0.007	17.946	0.050	0.050	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.002	-0.021	19.689	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.839	-0.938	20.980	-0.362	-0.362	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.911	-0.937	16.455	-0.614	-0.614	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.069	-0.016	16.216	-0.104	-0.104	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.767	-0.869	13.947	-0.752	-0.752	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.073	-0.046	16.621	0.065	0.065	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.029	-0.003	18.286	-0.069	-0.069	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.010	0.006	17.585	0.052	0.052	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.042	-0.014	21.569	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.008	0.005	23.660	0.030	0.030	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.015	-0.030	25.633	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.042	-0.031	29.178	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.012	0.010	32.155	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.018	0.015	32.861	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.045	0.027	34.124	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.924	0.955	35.783	0.210	0.210	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.990	1.003	36.020	0.143	0.143	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.034	0.014	34.975	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.023	-0.030	32.704	0.012	0.012	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.053	0.047	28.554	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.030	-0.016	30.093	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.002	0.006	25.480	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.034	-0.012	27.128	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.043	-0.017	29.146	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.026	-0.001	26.116	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.034	-0.007	25.084	0.014	0.014	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.004	0.000	26.942	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.103	-0.051	30.144	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.056	-0.026	23.751	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.878	0.942	26.653	0.245	0.245	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.041	0.043	23.059	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.944	0.945	24.896	0.248	0.248	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.014	-0.003	25.064	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.000	0.020	20.507	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.013	0.015	19.742	0.018	0.018	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.042	0.006	21.967	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.062	-0.026	20.576	0.042	0.042	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.694	-0.850	24.674	-0.367	-0.367	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.035	-0.016	22.047	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.004	-0.006	26.308	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.046	0.013	24.811	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.047	0.024	26.607	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	CYS	0	0.010	0.011	26.847	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.024	-0.006	22.762	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.029	-0.018	22.115	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.089	0.022	17.051	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.007	0.003	17.387	-0.071	-0.071	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.014	-0.001	17.208	-0.047	-0.047	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.009	-0.004	18.434	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.029	-0.017	13.095	-0.067	-0.067	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.855	-0.906	13.807	-0.906	-0.906	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.017	0.006	14.430	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.005	-0.008	14.081	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.780	-0.847	8.777	-2.436	-2.436	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.008	0.011	10.494	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.033	-0.006	12.487	0.126	0.126	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.004	0.012	7.094	0.084	0.084	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.815	0.899	4.834	3.258	3.258	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.063	-0.046	8.551	0.326	0.326	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.029	-0.017	9.984	0.165	0.165	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.890	0.952	10.808	0.457	0.457	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.011	0.012	12.270	0.058	0.058	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.869	0.941	8.303	1.347	1.347	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.016	-0.006	10.175	-0.590	-0.590	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.015	0.005	12.807	0.178	0.178	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.015	0.005	15.038	-0.087	-0.087	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.003	-0.002	16.581	0.062	0.062	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.019	-0.030	19.342	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.042	0.039	22.823	0.013	0.013	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.049	-0.041	24.660	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.697	-0.829	28.332	-0.306	-0.306	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.868	0.937	31.413	0.204	0.204	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.056	0.019	31.944	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.024	-0.041	35.802	0.014	0.014	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.963	-0.986	38.290	-0.198	-0.198	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.010	0.003	37.525	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.041	-0.009	38.480	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.749	-0.855	41.024	-0.121	-0.121	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.052	-0.062	40.424	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.904	-0.936	45.880	-0.102	-0.102	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.783	-0.873	44.155	-0.122	-0.122	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.844	0.910	44.746	0.091	0.091	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.090	-0.042	42.800	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.067	-0.065	39.962	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.072	-0.030	39.667	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.028	0.017	40.300	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.054	-0.023	35.892	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.019	-0.010	33.495	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.057	0.038	33.983	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.788	-0.846	33.364	-0.234	-0.234	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.007	-0.022	30.692	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.063	-0.030	27.612	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.045	0.019	23.934	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.042	-0.023	21.425	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.009	-0.002	15.971	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.018	0.017	14.075	0.032	0.032	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.021	-0.013	11.003	-0.134	-0.134	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.009	-0.028	7.770	0.246	0.246	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.872	0.938	3.873	1.109	1.221	-0.001	-0.021	-0.090	0.000
168	A	168	SER	0	-0.073	-0.034	3.803	1.507	3.053	0.001	-0.929	-0.618	-0.001
169	A	169	GLU	-1	-0.867	-0.968	1.692	2.752	-24.918	46.862	-13.874	-5.318	-0.037
170	A	170	ASP	-1	-0.827	-0.900	2.234	15.665	-1.629	4.610	15.176	-2.493	-0.015
171	A	171	LYS	1	1.018	0.985	2.573	-8.014	-5.217	2.190	-2.170	-2.817	-0.020
172	A	172	SER	0	-0.069	-0.019	2.824	-1.499	-0.088	0.380	-0.651	-1.140	-0.010
173	A	173	ASP	-1	-0.721	-0.847	2.471	-13.572	-10.475	1.573	-1.995	-2.675	-0.021
174	A	174	ILE	0	-0.046	-0.021	4.466	1.130	1.296	-0.001	-0.014	-0.152	0.000
175	A	175	LEU	0	-0.064	-0.036	4.412	-0.311	-0.160	0.000	-0.018	-0.132	0.000
176	A	176	ALA	0	-0.005	-0.002	6.567	0.268	0.268	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.051	-0.040	9.969	-0.058	-0.058	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.852	0.921	13.078	0.309	0.309	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.002	0.021	16.349	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.067	-0.064	19.663	0.032	0.032	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.019	-0.013	23.276	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.884	-0.904	26.759	-0.125	-0.125	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.076	0.033	30.315	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.076	-0.057	33.099	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.044	-0.034	32.155	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.929	-0.956	35.001	-0.150	-0.150	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.841	-0.924	35.917	-0.114	-0.114	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.051	-0.028	34.235	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.080	-0.046	32.151	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.029	-0.008	35.156	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.033	0.029	37.163	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.739	-0.859	39.177	-0.128	-0.128	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.017	-0.028	42.539	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	CYS	0	-0.087	-0.044	44.932	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.002	0.009	40.573	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.031	-0.008	39.993	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.032	-0.019	36.004	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.762	0.873	39.135	0.139	0.139	0.000	0.000	0.000	0.000
199	A	199	MET	0	0.005	-0.011	36.304	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.831	0.928	38.450	0.117	0.117	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.014	-0.001	37.898	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.942	0.963	37.376	0.094	0.094	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.810	-0.911	37.573	-0.114	-0.114	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.044	0.022	32.280	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.005	0.004	32.932	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.938	0.974	32.540	0.112	0.112	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.014	-0.017	30.428	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.061	0.037	28.896	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.022	-0.012	27.553	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.805	0.888	26.750	0.113	0.113	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.026	-0.008	26.184	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	MET	0	0.009	0.009	23.104	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.793	-0.890	22.061	-0.140	-0.140	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.855	-0.914	22.154	-0.122	-0.122	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.026	0.018	18.564	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	CYS	0	-0.043	-0.020	17.967	-0.047	-0.047	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.894	0.925	17.289	0.100	0.100	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.756	-0.831	17.575	-0.179	-0.179	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.062	-0.024	13.041	0.013	0.013	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.018	-0.003	12.778	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.822	-0.893	13.300	0.037	0.037	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.908	0.975	10.272	0.098	0.098	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.053	-0.035	8.935	0.044	0.044	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.033	-0.010	9.391	0.106	0.106	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.065	-0.029	9.785	0.036	0.036	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.841	0.891	12.495	-0.047	-0.047	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.033	0.013	15.776	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.894	-0.956	18.085	-0.064	-0.064	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.920	-0.952	13.457	0.080	0.080	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.024	-0.001	14.014	-0.057	-0.057	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.075	-0.032	14.153	0.033	0.033	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.009	-0.008	15.688	0.025	0.025	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.020	0.016	16.426	-0.063	-0.063	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.006	-0.006	17.395	0.026	0.026	0.000	0.000	0.000	0.000
235	A	235	PRO	0	-0.013	0.003	19.740	-0.037	-0.037	0.000	0.000	0.000	0.000
236	A	236	HIS	0	0.033	0.009	22.193	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.004	-0.012	24.447	0.049	0.049	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.001	0.004	27.552	0.011	0.011	0.000	0.000	0.000	0.000
239	A	239	ASN	0	0.039	-0.017	30.247	0.017	0.017	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.072	0.044	30.557	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.849	0.912	31.077	0.130	0.130	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.016	0.007	28.533	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	ILE	0	0.035	0.018	25.739	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.036	-0.015	27.191	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.063	0.029	29.274	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.025	-0.008	23.236	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.001	0.002	24.521	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.848	-0.915	25.496	-0.118	-0.118	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.815	0.913	26.996	0.121	0.121	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.015	0.009	20.712	0.011	0.011	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.050	-0.022	22.480	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.007	0.009	19.246	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.008	-0.006	22.648	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.823	0.885	24.343	0.131	0.131	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.883	-0.949	25.180	-0.165	-0.165	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.842	0.930	18.490	0.191	0.191	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.012	-0.009	20.709	-0.038	-0.038	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.019	0.000	21.514	0.012	0.012	0.000	0.000	0.000	0.000
259	A	259	VAL	0	0.000	-0.013	23.373	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.038	-0.045	25.942	0.011	0.011	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.014	0.020	28.504	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.019	0.013	30.108	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.863	0.923	28.535	0.304	0.304	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.065	-0.067	28.179	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.041	0.035	32.476	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.002	-0.002	30.562	-0.036	-0.036	0.000	0.000	0.000	0.000
267	A	267	THR	0	0.034	0.003	28.489	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.015	-0.047	28.550	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.001	0.008	25.054	-0.023	-0.023	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.008	0.001	24.045	-0.049	-0.049	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.036	0.005	24.994	-0.019	-0.019	0.000	0.000	0.000	0.000
272	A	272	ILE	0	0.052	0.012	18.819	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	PRO	0	-0.021	0.009	20.009	-0.024	-0.024	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.011	-0.007	21.060	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.023	-0.006	22.217	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.005	0.001	15.381	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	277	HIS	1	0.782	0.882	19.378	0.550	0.550	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.724	-0.834	21.240	-0.321	-0.321	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.026	0.019	19.552	0.020	0.020	0.000	0.000	0.000	0.000
280	A	280	ILE	0	-0.029	-0.021	16.104	0.008	0.008	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.836	0.913	19.520	0.543	0.543	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.909	-0.932	22.939	-0.279	-0.279	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.019	-0.008	21.116	0.031	0.031	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.817	0.897	20.279	0.328	0.328	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.016	-0.001	14.307	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.853	0.913	14.408	0.311	0.311	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.836	0.893	10.239	1.543	1.543	0.000	0.000	0.000	0.000
288	A	288	GLY	0	-0.021	-0.012	8.542	0.186	0.186	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.774	-0.854	9.576	-0.343	-0.343	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.027	-0.010	8.205	-0.239	-0.239	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.010	-0.016	11.092	0.104	0.104	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.032	0.019	12.504	-0.090	-0.090	0.000	0.000	0.000	0.000
293	A	293	MET	0	-0.029	-0.002	13.564	0.050	0.050	0.000	0.000	0.000	0.000
294	A	294	THR	0	0.004	-0.010	17.117	0.014	0.014	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.017	-0.006	19.908	0.007	0.007	0.000	0.000	0.000	0.000
296	A	296	MET	0	0.047	0.029	23.122	0.009	0.009	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.059	-0.025	26.089	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.089	0.037	28.497	0.011	0.011	0.000	0.000	0.000	0.000
299	A	299	GLY	0	-0.023	0.006	30.037	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.015	-0.004	29.006	0.007	0.007	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.016	0.026	25.106	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	TRP	0	0.032	-0.009	23.206	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	GLY	0	0.048	0.013	19.709	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.026	-0.021	16.794	0.015	0.015	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.017	0.006	11.817	-0.026	-0.026	0.000	0.000	0.000	0.000
306	A	306	LEU	0	0.012	0.018	10.187	0.040	0.040	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.005	-0.004	7.943	-0.220	-0.220	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.911	0.974	2.341	0.469	0.968	1.073	-0.393	-1.179	0.005
309	A	309	TYR	0	0.044	0.009	6.710	-0.642	-0.642	0.000	0.000	0.000	0.000

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