FMO DATABASE

FMODB ID: KR643

Calculation Name: 2G6T-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	306
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4774575.559801
FMO2-HF: Nuclear repulsion	4646094.901191
FMO2-HF: Total energy	-128480.65861
FMO2-MP2: Total energy	-128851.792862

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.
-19.966	-10.42	7.488	-5.651	-11.383	-0.061

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 : -0.071 / q_NPA : -0.017

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	0.993	1.018	2.616	-5.199	-2.088	1.314	-1.543	-2.881	-0.010
4	A	4	CYS	0	-0.039	-0.023	4.640	0.180	0.253	0.000	-0.008	-0.065	0.000
5	A	5	LEU	0	0.042	0.054	7.662	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.007	0.006	10.712	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.034	0.028	13.203	0.046	0.046	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.007	-0.007	16.850	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.007	-0.009	16.778	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.027	0.013	19.178	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.861	-0.938	20.959	-0.220	-0.220	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.838	-0.926	19.780	-0.257	-0.257	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.032	-0.036	13.652	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.005	-0.006	17.038	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.049	-0.020	19.171	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.025	-0.029	15.467	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.011	0.022	13.542	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.825	-0.915	13.762	-0.366	-0.366	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.809	0.899	13.783	0.168	0.168	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.023	0.016	9.889	-0.063	-0.063	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.006	0.017	9.308	-0.210	-0.210	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.005	0.011	10.132	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.742	-0.885	7.669	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.016	-0.002	5.533	-0.162	-0.162	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.128	-0.072	6.345	-0.085	-0.085	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.740	0.856	7.672	0.016	0.016	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.010	0.008	4.087	0.389	0.628	0.003	-0.057	-0.185	0.000
28	A	28	ASN	0	-0.063	-0.039	2.620	-2.064	0.221	2.768	-1.734	-3.319	-0.022
29	A	29	LEU	0	-0.032	-0.029	2.455	-4.380	-1.945	2.436	-2.160	-2.711	-0.022
30	A	30	SER	0	0.013	0.007	2.821	-1.520	-0.481	0.963	-0.125	-1.877	-0.007
31	A	31	ILE	0	-0.009	0.002	3.931	0.370	0.430	0.003	0.016	-0.080	0.000
32	A	32	GLU	-1	-0.899	-0.970	5.450	-1.675	-1.675	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.011	0.001	8.499	0.153	0.153	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.015	-0.011	12.156	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.018	0.023	14.910	0.058	0.058	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.043	-0.066	17.649	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.977	1.005	21.101	0.187	0.187	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.857	-0.934	24.676	-0.192	-0.192	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.808	0.929	22.357	0.236	0.236	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.037	0.022	22.510	0.024	0.024	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.016	-0.017	22.097	0.015	0.015	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.942	0.965	21.794	0.188	0.188	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.026	0.003	16.960	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.020	0.001	17.145	0.034	0.034	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.819	-0.887	14.878	-0.500	-0.500	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.027	-0.011	14.247	-0.065	-0.065	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.877	0.942	8.569	1.024	1.024	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.889	-0.941	14.067	-0.288	-0.288	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.047	-0.016	15.509	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.012	0.004	15.490	0.030	0.030	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.871	-0.952	18.805	-0.232	-0.232	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.891	0.935	19.765	0.191	0.191	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.017	-0.008	20.464	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.915	-0.951	18.832	-0.244	-0.244	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.003	0.014	15.105	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.027	-0.018	15.480	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.042	-0.011	16.589	0.032	0.032	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.041	-0.016	11.204	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.903	-0.933	8.853	-0.225	-0.225	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.055	-0.069	8.109	-0.134	-0.134	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.857	-0.926	6.382	-0.647	-0.647	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.115	-0.114	6.423	0.080	0.080	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.007	0.026	10.606	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.035	-0.025	9.154	0.048	0.048	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.011	-0.008	13.407	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.006	-0.007	13.025	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.005	-0.020	18.264	0.028	0.028	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.898	0.938	21.992	0.198	0.198	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.894	-0.951	24.042	-0.187	-0.187	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.844	0.916	25.407	0.196	0.196	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.040	0.028	18.399	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.003	-0.022	23.439	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.884	-0.937	25.531	-0.154	-0.154	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.035	-0.006	20.496	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.924	0.968	19.645	0.226	0.226	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.014	0.014	22.272	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.755	-0.857	23.539	-0.213	-0.213	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.029	-0.020	19.375	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.034	-0.017	21.267	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.978	-0.992	23.285	-0.153	-0.153	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.039	-0.028	20.647	0.010	0.010	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.038	-0.008	22.146	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.048	-0.014	16.759	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.006	0.001	16.430	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.760	-0.910	17.130	-0.219	-0.219	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.883	0.951	10.318	0.465	0.465	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.895	0.967	12.391	0.413	0.413	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.002	0.016	13.602	-0.054	-0.054	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.018	-0.001	10.080	0.052	0.052	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.003	-0.029	14.739	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.098	0.088	14.666	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.958	0.969	15.697	0.189	0.189	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.037	-0.024	15.603	0.020	0.020	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.080	0.043	9.748	0.041	0.041	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.095	-0.031	14.974	0.034	0.034	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.020	0.011	16.576	0.030	0.030	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.001	-0.003	17.667	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.067	-0.034	16.721	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.024	-0.001	10.604	0.072	0.072	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.780	-0.899	8.916	0.843	0.843	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.016	0.021	4.708	0.058	0.145	0.000	-0.005	-0.082	0.000
102	A	102	LYS	1	1.017	1.014	4.131	-4.855	-4.638	0.001	-0.035	-0.183	0.000
103	A	103	ARG	1	0.799	0.867	5.810	-0.716	-0.716	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.062	-0.059	9.173	-0.117	-0.117	0.000	0.000	0.000	0.000
105	A	105	CYS	0	0.053	0.028	5.942	-0.128	-0.128	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.887	0.971	7.623	-0.620	-0.620	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.037	-0.044	8.510	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.005	0.010	10.521	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.801	-0.880	7.918	-0.480	-0.480	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.088	-0.021	10.746	0.015	0.015	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.013	0.006	13.020	0.049	0.049	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.060	0.063	14.963	0.026	0.026	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.101	-0.015	17.233	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.006	-0.009	20.411	0.015	0.015	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.010	0.006	22.810	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.045	-0.044	26.414	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.773	-0.872	28.833	0.033	0.033	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.776	-0.877	30.889	0.018	0.018	0.000	0.000	0.000	0.000
119	A	119	CYS	0	0.025	0.000	30.657	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	TRP	0	0.003	0.014	22.621	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.061	0.021	24.576	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.060	0.026	24.136	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.016	-0.008	25.110	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.005	-0.003	20.400	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.004	-0.003	20.361	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.006	0.006	20.626	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.062	-0.032	20.225	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.005	-0.006	16.360	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.012	0.013	17.148	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.023	-0.013	13.638	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.877	0.925	18.408	0.156	0.156	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.026	-0.002	20.773	0.013	0.013	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.038	0.033	18.558	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.020	-0.032	22.372	0.015	0.015	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.001	0.019	25.356	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.021	-0.014	27.963	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.029	-0.004	26.209	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.032	-0.022	30.179	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.061	0.024	32.716	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.003	0.006	34.007	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.012	0.026	34.980	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.024	0.009	36.987	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.077	0.017	36.880	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.951	-0.963	38.444	0.034	0.034	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.804	-0.932	39.886	0.026	0.026	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.013	-0.034	29.653	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.037	-0.038	34.675	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.882	0.964	36.065	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.021	0.012	30.687	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.055	-0.025	29.713	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.813	-0.891	32.125	0.063	0.063	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.044	-0.016	34.841	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.019	0.030	28.117	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.806	-0.913	30.697	0.053	0.053	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.054	0.038	33.084	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.014	-0.031	35.701	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.066	-0.029	29.895	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.974	-0.984	34.238	0.027	0.027	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.069	-0.028	36.751	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.940	-0.961	38.497	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.047	-0.017	37.842	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.869	0.931	40.581	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.017	0.012	44.236	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.815	-0.885	45.484	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.019	-0.042	46.563	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.835	-0.935	46.319	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.034	0.005	46.619	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.054	0.025	47.674	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.114	0.048	46.592	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.066	-0.037	49.107	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.046	-0.006	51.350	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	CYS	0	-0.051	-0.027	48.097	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.028	-0.003	47.759	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.016	-0.005	42.541	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.050	0.031	42.358	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.827	0.922	42.230	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.048	0.006	41.073	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.018	0.001	42.082	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.029	0.008	36.459	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.063	0.040	40.787	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.097	-0.062	42.791	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.120	0.065	46.562	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.930	-0.940	47.595	0.024	0.024	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.018	-0.022	43.585	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.762	0.910	43.196	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.003	0.001	38.146	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.005	-0.002	41.407	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.063	-0.012	35.917	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.025	-0.041	38.935	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.045	0.011	36.322	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.027	-0.022	36.970	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.054	-0.020	34.944	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	GLN	0	0.016	0.002	35.922	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.019	0.018	39.383	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.026	-0.018	42.733	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.046	0.008	41.956	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.018	-0.008	41.262	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.779	-0.903	39.553	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.017	-0.003	37.321	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.810	0.882	36.595	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.025	-0.001	36.836	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.801	-0.893	32.910	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	203	TRP	0	-0.045	-0.040	32.244	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.898	-0.955	32.278	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.875	-0.925	30.243	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.901	0.957	27.148	0.025	0.025	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.848	0.940	27.397	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.062	-0.046	28.023	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.905	0.942	23.378	0.044	0.044	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.049	-0.002	22.827	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.068	0.006	16.710	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.845	0.879	20.498	-0.050	-0.050	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.869	0.943	17.685	-0.064	-0.064	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.107	-0.065	14.309	0.050	0.050	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.023	0.027	17.862	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.009	0.015	19.797	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.002	-0.008	21.609	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.816	0.913	25.312	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	219	MET	0	0.004	0.004	27.075	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.077	-0.033	30.680	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.003	-0.005	33.078	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.876	0.938	36.292	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.899	-0.942	38.612	0.032	0.032	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.956	-0.987	40.406	0.045	0.045	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.136	0.063	40.535	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.797	-0.926	39.695	0.062	0.062	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.940	0.981	39.725	-0.035	-0.035	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.010	-0.020	37.768	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.031	0.025	34.481	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.888	0.959	34.806	-0.056	-0.056	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.820	0.880	35.464	-0.045	-0.045	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.045	0.011	28.304	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.844	-0.928	30.637	0.117	0.117	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.075	-0.050	31.166	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.027	0.016	29.883	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.016	0.007	28.609	0.010	0.010	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.017	-0.033	25.077	0.017	0.017	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.936	0.968	21.451	-0.164	-0.164	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.003	0.026	17.551	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.898	0.961	21.530	-0.147	-0.147	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.006	0.003	24.324	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	CYS	0	-0.014	0.003	26.144	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.019	0.001	25.864	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	HIS	0	0.015	-0.010	31.007	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.011	-0.008	34.214	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.940	0.976	36.642	-0.048	-0.048	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.075	0.043	34.139	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	MET	0	-0.061	-0.024	33.981	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.943	0.972	33.811	-0.062	-0.062	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.019	-0.008	33.085	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.936	0.969	27.736	-0.124	-0.124	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.017	0.002	27.204	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.024	-0.019	28.244	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.018	0.000	27.756	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.018	-0.003	29.107	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.031	0.002	26.351	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.059	0.041	30.938	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.868	0.921	30.124	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	259	TYR	0	0.007	0.008	33.408	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.014	0.007	34.780	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	TRP	0	0.049	0.027	36.487	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.835	0.891	34.661	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	263	CYS	0	-0.062	-0.034	38.330	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.030	-0.008	40.667	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.029	-0.004	40.894	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.023	0.006	37.569	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.060	0.026	40.645	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.022	0.003	40.647	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.829	0.917	40.125	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	270	THR	0	0.003	0.011	38.870	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	SER	0	0.013	0.000	40.921	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.027	-0.004	41.950	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.004	-0.014	40.853	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.040	0.036	38.178	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.016	0.002	33.021	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.768	-0.919	33.476	0.015	0.015	0.000	0.000	0.000	0.000
277	A	277	GLN	0	0.081	0.063	33.090	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.045	-0.064	29.835	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.042	-0.026	29.138	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	MET	0	0.005	0.008	28.067	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.852	-0.914	29.096	-0.027	-0.027	0.000	0.000	0.000	0.000
282	A	282	MET	0	0.013	0.001	22.935	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	SER	0	0.030	0.029	25.633	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	TRP	0	-0.099	-0.062	28.128	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.024	0.010	24.136	0.009	0.009	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.838	-0.924	22.604	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.895	0.965	23.608	0.021	0.021	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.004	0.030	26.307	0.004	0.004	0.000	0.000	0.000	0.000
289	A	289	CYS	0	-0.096	-0.040	22.991	0.016	0.016	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.817	-0.932	16.688	0.183	0.183	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.027	0.002	18.385	0.032	0.032	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.061	0.033	12.790	0.011	0.011	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.858	0.958	14.565	-0.289	-0.289	0.000	0.000	0.000	0.000
294	A	294	MET	0	-0.050	-0.036	15.605	0.017	0.017	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.011	0.005	16.122	0.007	0.007	0.000	0.000	0.000	0.000
296	A	296	CYS	0	-0.112	-0.028	12.060	0.037	0.037	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.004	-0.032	14.252	0.061	0.061	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.866	-0.898	12.578	0.678	0.678	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.878	-0.940	16.795	0.214	0.214	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.890	-0.952	19.069	0.247	0.247	0.000	0.000	0.000	0.000
301	A	301	PHE	0	0.049	0.030	19.137	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.007	0.012	20.570	-0.025	-0.025	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.886	0.918	21.577	-0.039	-0.039	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.871	-0.924	24.633	0.031	0.031	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.845	0.905	24.562	-0.152	-0.152	0.000	0.000	0.000	0.000
306	A	306	ALA	-1	-0.908	-0.934	30.338	0.067	0.067	0.000	0.000	0.000	0.000

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