FMO DATABASE

FMODB ID: J3759

Calculation Name: 2G6T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G6T

Chain ID: A

ChEMBL ID:

UniProt ID: Q97H28

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptAll
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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4780400.645533
FMO2-HF: Nuclear repulsion	4651915.37579
FMO2-HF: Total energy	-128485.269743
FMO2-MP2: Total energy	-128856.05099

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.
-23.969	-14.49	7.598	-5.754	-11.323	-0.062

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 : -0.057 / q_NPA : -0.009

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	LYS	1	0.920	0.960	2.882	-5.451	-3.058	0.621	-0.401	-2.613	-0.005
4	A	4	CYS	0	-0.045	-0.019	4.096	0.731	0.857	0.002	-0.010	-0.118	0.000
5	A	5	LEU	0	0.034	0.031	7.265	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.013	0.002	10.714	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.020	0.005	13.149	0.046	0.046	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.001	0.011	16.883	0.030	0.030	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.007	-0.015	16.856	-0.055	-0.055	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.001	-0.004	19.148	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.843	-0.924	20.945	-0.286	-0.286	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.787	-0.884	19.822	-0.310	-0.310	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.035	-0.042	13.474	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.033	-0.026	17.091	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.032	-0.015	19.559	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.017	-0.016	15.575	0.020	0.020	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.027	-0.013	14.698	-0.076	-0.076	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.854	-0.933	14.200	-0.450	-0.450	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.829	0.917	13.548	0.241	0.241	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.002	0.001	10.608	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.016	0.016	9.710	-0.240	-0.240	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.017	0.011	10.804	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.733	-0.857	7.091	-0.167	-0.167	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.008	0.009	6.077	-0.135	-0.135	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.103	-0.053	6.740	0.068	0.068	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.706	0.841	7.460	0.142	0.142	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.002	0.009	4.244	0.824	1.035	0.000	-0.045	-0.165	0.000
28	A	28	ASN	0	-0.098	-0.080	2.527	-1.969	0.738	2.732	-2.033	-3.407	-0.025
29	A	29	LEU	0	-0.061	-0.038	2.451	-4.453	-2.668	2.586	-2.182	-2.190	-0.021
30	A	30	SER	0	0.001	-0.018	2.669	-2.857	-1.487	1.644	-0.856	-2.158	-0.012
31	A	31	ILE	0	0.018	0.015	3.853	0.517	0.558	0.001	0.029	-0.071	0.000
32	A	32	GLU	-1	-0.865	-0.916	4.561	-3.236	-3.171	-0.001	-0.009	-0.055	0.000
33	A	33	ALA	0	-0.002	-0.009	8.367	0.186	0.186	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.012	-0.012	12.108	-0.077	-0.077	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.022	0.015	14.848	0.074	0.074	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.015	-0.034	17.441	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.926	0.968	20.881	0.233	0.233	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.812	-0.880	24.515	-0.229	-0.229	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.820	0.900	22.495	0.282	0.282	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.039	-0.045	22.721	0.017	0.017	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.008	0.010	22.223	0.019	0.019	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.956	0.967	21.976	0.230	0.230	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.036	-0.032	16.732	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.008	0.000	16.882	0.051	0.051	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.772	-0.848	14.655	-0.633	-0.633	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.018	0.001	14.102	-0.076	-0.076	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.829	0.911	8.030	1.438	1.438	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.773	-0.862	13.877	-0.386	-0.386	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.041	-0.013	15.436	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.028	0.001	15.301	0.039	0.039	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.828	-0.926	18.924	-0.283	-0.283	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.788	0.872	19.449	0.213	0.213	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.014	-0.022	20.326	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.874	-0.917	19.130	-0.297	-0.297	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.013	-0.002	14.711	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.032	-0.024	14.906	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.042	-0.008	16.031	0.050	0.050	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.041	-0.033	10.749	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.883	-0.933	8.537	-0.208	-0.208	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.034	-0.037	7.468	-0.211	-0.211	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.822	-0.888	5.752	0.176	0.281	-0.001	-0.002	-0.101	0.000
62	A	62	TYR	0	-0.064	-0.090	6.430	0.071	0.071	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.011	0.017	10.113	-0.107	-0.107	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.046	-0.028	8.973	0.048	0.048	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.002	0.007	13.246	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.001	-0.008	12.695	0.022	0.022	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.015	-0.039	18.024	0.028	0.028	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.807	0.905	21.777	0.256	0.256	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.820	-0.903	23.811	-0.232	-0.232	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.791	0.880	25.778	0.231	0.231	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.042	0.022	18.681	0.015	0.015	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.004	-0.017	23.094	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.824	-0.898	25.568	-0.187	-0.187	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.005	0.008	20.173	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.880	0.926	20.782	0.211	0.211	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.021	-0.014	21.923	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.788	-0.870	23.241	-0.242	-0.242	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.014	0.005	18.849	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.039	-0.027	20.800	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.882	-0.945	23.050	-0.183	-0.183	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.053	-0.017	20.496	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.009	0.002	21.410	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.018	0.000	16.151	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.002	0.004	16.894	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.727	-0.863	17.246	-0.233	-0.233	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.838	0.921	10.410	0.444	0.444	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.837	0.937	11.723	0.399	0.399	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.013	0.003	13.788	-0.088	-0.088	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.045	0.019	10.053	0.065	0.065	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.010	-0.024	14.700	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.087	0.073	15.091	0.031	0.031	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.860	0.914	16.087	0.264	0.264	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.000	-0.003	15.666	0.026	0.026	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.075	0.031	9.946	0.043	0.043	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.061	-0.030	15.111	0.041	0.041	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.019	0.014	16.935	0.037	0.037	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.006	-0.023	17.626	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.060	-0.032	16.416	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.025	0.005	10.449	0.069	0.069	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.762	-0.869	8.170	0.683	0.683	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.038	0.009	5.181	0.115	0.115	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.992	1.007	3.584	-8.368	-7.703	0.015	-0.246	-0.434	0.001
103	A	103	ARG	1	0.810	0.881	5.335	-0.522	-0.511	-0.001	0.001	-0.011	0.000
104	A	104	TYR	0	-0.064	-0.049	8.858	-0.070	-0.070	0.000	0.000	0.000	0.000
105	A	105	CYS	0	0.036	0.018	5.971	0.109	0.109	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.826	0.935	7.405	-0.603	-0.603	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.052	-0.036	8.539	0.026	0.026	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.014	0.007	10.721	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.799	-0.882	8.103	-0.455	-0.455	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.040	-0.014	11.047	0.037	0.037	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.011	0.022	13.367	0.033	0.033	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.002	0.022	15.294	0.031	0.031	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.061	-0.045	17.378	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.004	0.010	20.242	0.018	0.018	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.003	0.013	23.085	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.001	-0.028	26.701	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.728	-0.849	29.059	0.034	0.034	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.810	-0.901	30.895	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	CYS	0	0.012	0.021	30.528	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	TRP	0	0.018	0.005	22.553	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.059	0.020	24.346	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.072	0.042	23.748	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.015	0.008	24.855	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.018	-0.003	20.403	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.042	-0.029	20.058	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.019	-0.030	20.333	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.086	-0.074	19.682	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.011	-0.001	15.972	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.022	0.021	16.843	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.029	-0.012	13.661	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.880	0.918	18.484	0.182	0.182	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.034	0.010	20.739	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.004	0.008	18.506	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.023	-0.001	22.613	0.016	0.016	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.011	0.020	25.659	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.034	-0.021	27.930	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.042	-0.010	25.980	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.039	-0.043	30.093	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.036	0.024	32.648	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.034	-0.025	34.037	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.000	0.015	34.709	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.052	0.029	37.018	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.013	0.001	36.686	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.773	-0.901	38.100	0.043	0.043	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.779	-0.888	39.637	0.027	0.027	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.040	-0.048	29.568	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.017	-0.012	34.628	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.864	0.941	36.112	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.007	0.005	30.831	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.003	-0.009	29.731	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.809	-0.864	32.464	0.069	0.069	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.050	-0.015	35.140	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.013	0.025	27.827	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.823	-0.905	30.628	0.067	0.067	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.083	0.046	33.141	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.046	-0.050	35.744	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.037	-0.022	29.897	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.931	-0.947	34.226	0.038	0.038	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.059	-0.024	36.750	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.868	-0.922	38.250	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.051	-0.014	38.089	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.888	0.936	40.526	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.033	0.017	43.862	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.835	-0.899	45.289	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.013	-0.024	46.300	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.796	-0.905	46.229	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.047	0.023	46.375	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.001	-0.027	47.639	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.048	0.027	46.329	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.024	-0.010	48.868	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.024	-0.014	51.380	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	CYS	0	-0.031	-0.012	47.915	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.052	-0.006	47.192	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	MET	0	0.022	0.027	42.296	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.082	0.052	42.295	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.782	0.889	42.284	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.063	0.035	41.580	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.050	-0.028	41.975	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.006	0.015	36.262	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.101	0.043	40.918	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.075	-0.060	42.731	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.018	0.034	46.590	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.858	-0.939	47.947	0.029	0.029	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.023	-0.013	43.737	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.779	0.904	43.056	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.002	0.005	38.202	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.005	-0.002	41.405	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.035	-0.002	35.772	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.036	-0.042	38.731	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.085	0.030	35.785	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.037	-0.026	35.901	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.047	-0.025	35.101	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	GLN	0	0.033	0.023	35.194	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.006	0.009	39.395	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.056	-0.053	42.749	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.007	-0.014	41.912	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.000	0.003	41.765	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.810	-0.873	39.494	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.014	-0.011	37.661	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.787	0.875	37.033	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.044	-0.019	37.167	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.780	-0.857	32.987	-0.035	-0.035	0.000	0.000	0.000	0.000
203	A	203	TRP	0	-0.024	-0.011	32.553	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.880	-0.961	32.736	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.774	-0.852	29.191	-0.037	-0.037	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.803	0.884	27.045	0.033	0.033	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.849	0.920	27.998	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.069	-0.046	28.665	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.781	0.877	23.858	0.049	0.049	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.006	0.003	23.163	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.045	0.008	16.961	0.019	0.019	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.809	0.865	20.751	-0.065	-0.065	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.895	0.958	17.605	-0.105	-0.105	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.035	-0.026	14.078	0.060	0.060	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.028	0.023	17.925	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.014	0.003	19.453	0.016	0.016	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.001	0.001	21.619	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.769	0.879	25.261	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	219	MET	0	-0.005	0.019	27.202	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.026	-0.017	30.684	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.009	0.005	33.196	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.891	0.933	36.283	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.838	-0.897	38.534	0.032	0.032	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.838	-0.924	40.291	0.049	0.049	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.039	0.004	40.114	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.706	-0.843	39.184	0.070	0.070	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.802	0.897	39.440	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.006	0.006	37.515	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.015	-0.001	34.353	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.890	0.942	34.474	-0.064	-0.064	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.805	0.878	35.481	-0.048	-0.048	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.072	0.024	28.108	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.766	-0.857	29.981	0.132	0.132	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.089	-0.066	30.570	0.016	0.016	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.005	0.038	30.131	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.037	0.023	28.857	0.011	0.011	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.018	-0.036	25.098	0.020	0.020	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.890	0.933	21.641	-0.186	-0.186	0.000	0.000	0.000	0.000
239	A	239	ASN	0	0.011	0.014	17.466	0.009	0.009	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.797	0.908	21.231	-0.152	-0.152	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.012	0.000	24.077	0.010	0.010	0.000	0.000	0.000	0.000
242	A	242	CYS	0	-0.016	-0.007	25.999	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.022	0.011	25.476	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	HIS	0	0.013	-0.002	31.031	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.001	-0.012	34.188	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.797	0.887	36.361	-0.052	-0.052	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.034	0.021	33.595	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	MET	0	0.000	0.000	33.760	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.838	0.909	33.671	-0.064	-0.064	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.041	-0.042	32.766	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.910	0.947	27.412	-0.142	-0.142	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.007	-0.015	26.697	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.065	-0.041	27.738	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.009	0.001	26.935	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.018	-0.009	28.358	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.051	0.010	25.943	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.013	0.012	30.665	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.885	0.927	30.273	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	259	TYR	0	0.036	0.019	33.152	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.023	0.010	34.555	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	TRP	0	0.053	0.029	35.975	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.810	0.894	33.927	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	CYS	0	-0.039	-0.005	37.721	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.005	0.000	40.360	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.028	-0.023	40.529	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.009	0.006	37.536	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.038	0.022	40.382	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.005	0.013	40.302	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.782	0.904	39.817	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	THR	0	0.026	0.010	38.370	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.003	-0.013	40.753	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.034	0.022	41.360	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.006	-0.012	40.678	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.035	0.024	37.943	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.025	0.019	32.774	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.745	-0.860	33.093	0.009	0.009	0.000	0.000	0.000	0.000
277	A	277	GLN	0	0.011	0.001	32.556	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.036	-0.043	29.771	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.039	-0.036	28.849	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	MET	0	0.001	0.003	27.655	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.823	-0.868	28.480	-0.044	-0.044	0.000	0.000	0.000	0.000
282	A	282	MET	0	0.037	0.020	22.545	0.009	0.009	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.002	-0.006	25.619	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	TRP	0	-0.033	-0.020	27.957	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.032	0.035	23.737	0.010	0.010	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.764	-0.854	22.066	-0.051	-0.051	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.766	0.871	22.853	0.053	0.053	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.001	0.001	25.623	0.007	0.007	0.000	0.000	0.000	0.000
289	A	289	CYS	0	-0.106	-0.061	22.222	0.016	0.016	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.764	-0.885	16.188	0.161	0.161	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.025	0.005	18.281	0.030	0.030	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.028	0.025	11.866	0.008	0.008	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.793	0.888	14.426	-0.297	-0.297	0.000	0.000	0.000	0.000
294	A	294	MET	0	-0.024	-0.013	15.417	0.019	0.019	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.010	0.008	16.043	0.013	0.013	0.000	0.000	0.000	0.000
296	A	296	CYS	0	-0.073	-0.020	11.920	0.029	0.029	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.036	0.026	14.178	0.077	0.077	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.843	-0.909	11.737	0.734	0.734	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.877	-0.947	16.357	0.243	0.243	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.836	-0.907	18.735	0.241	0.241	0.000	0.000	0.000	0.000
301	A	301	PHE	0	0.028	0.024	18.959	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.024	-0.003	20.241	-0.026	-0.026	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.882	0.942	21.637	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.873	-0.915	24.289	0.023	0.023	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.863	0.911	24.427	-0.153	-0.153	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.017	0.017	30.217	-0.008	-0.008	0.000	0.000	0.000	0.000

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