FMO DATABASE

FMODB ID: 2NY9R

Calculation Name: 2Z2U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z2U

Chain ID: A

ChEMBL ID:

UniProt ID: Q57705

Base Structure: X-ray

Registration Date: 2023-09-24

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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4422819.386195
FMO2-HF: Nuclear repulsion	4304936.735229
FMO2-HF: Total energy	-117882.650966
FMO2-MP2: Total energy	-118223.661252

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.
-3.543	-0.667	8.305	-2.281	-8.901	-0.019

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 : -0.028 / q_NPA : -0.011

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	PRO	0	0.018	0.010	3.889	1.891	3.121	-0.013	-0.533	-0.684	0.001
4	A	4	GLU	-1	-0.783	-0.903	6.984	0.355	0.355	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.814	-0.897	8.296	0.106	0.106	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.011	0.005	8.748	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.027	0.009	5.596	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.822	0.896	8.246	-0.458	-0.458	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.032	-0.005	11.751	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.032	0.013	8.585	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.892	0.940	9.867	0.163	0.163	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.962	0.994	12.558	0.022	0.022	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.041	-0.007	15.129	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.840	0.903	15.949	0.074	0.074	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.007	0.004	11.111	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.078	-0.037	11.216	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.017	-0.014	5.153	0.074	0.074	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.831	-0.918	6.241	-0.802	-0.802	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.036	0.029	2.453	-0.425	-0.579	1.259	0.035	-1.140	0.002
20	A	20	HIS	0	-0.009	-0.009	2.739	-2.237	-1.862	4.964	-1.415	-3.923	-0.021
21	A	21	THR	0	0.022	0.016	4.042	-0.903	-1.377	0.088	0.566	-0.181	0.001
22	A	22	ALA	0	-0.016	-0.020	7.269	-0.303	-0.303	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.010	0.005	9.726	0.067	0.067	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.888	0.944	13.291	0.060	0.060	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.030	0.037	16.038	0.016	0.016	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.067	0.033	19.604	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.000	-0.010	21.989	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	TRP	0	-0.021	-0.037	24.477	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.003	0.021	23.625	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.986	0.998	25.952	0.038	0.038	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.884	0.956	28.013	0.029	0.029	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.840	0.926	29.764	0.022	0.022	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.028	-0.019	27.304	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.038	-0.024	30.650	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.866	-0.943	32.830	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.838	-0.892	34.735	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.849	0.909	33.602	0.020	0.020	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.025	0.013	32.395	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.059	-0.026	28.747	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.015	-0.005	26.572	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.862	0.947	24.125	0.018	0.018	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.077	-0.040	29.564	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.812	0.911	32.160	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.018	0.021	31.799	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.007	-0.026	29.660	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.030	0.026	33.224	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.047	-0.009	27.407	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.785	-0.887	30.161	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.038	0.016	28.016	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.056	-0.041	26.739	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.779	0.890	25.975	0.022	0.022	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.013	0.002	22.625	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.014	0.015	17.504	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.019	-0.015	17.411	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.035	-0.011	13.979	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.055	0.010	10.511	0.020	0.020	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.043	0.045	9.684	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.079	0.037	8.063	0.282	0.282	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.038	-0.020	6.037	-0.172	-0.172	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.028	-0.016	5.200	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.021	0.012	2.853	-0.539	0.366	0.104	-0.181	-0.828	-0.001
62	A	62	CYS	0	-0.031	-0.007	9.549	0.086	0.086	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.112	0.062	13.390	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.061	0.040	16.249	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.015	-0.015	16.456	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	82	SER	0	0.029	0.000	12.424	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	83	GLN	0	-0.002	-0.006	12.725	0.027	0.027	0.000	0.000	0.000	0.000
68	A	84	ILE	0	-0.056	-0.017	6.005	0.024	0.024	0.000	0.000	0.000	0.000
69	A	85	LYS	1	0.989	0.994	7.679	0.021	0.021	0.000	0.000	0.000	0.000
70	A	86	GLU	-1	-0.819	-0.902	6.723	0.053	0.053	0.000	0.000	0.000	0.000
71	A	87	PRO	0	-0.050	-0.009	3.186	-0.027	0.015	1.889	-0.535	-1.396	0.000
72	A	88	LYS	1	0.946	0.964	3.539	-0.240	0.258	0.014	-0.089	-0.423	0.000
73	A	89	TRP	0	-0.035	-0.045	5.012	-0.082	0.054	-0.001	-0.006	-0.129	0.000
74	A	90	GLU	-1	-0.828	-0.933	3.950	-1.137	-0.819	0.001	-0.123	-0.197	-0.001
75	A	91	GLU	-1	-0.873	-0.928	7.191	0.039	0.039	0.000	0.000	0.000	0.000
76	A	92	PRO	0	0.027	0.025	10.926	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	93	GLU	-1	-0.856	-0.950	13.194	0.014	0.014	0.000	0.000	0.000	0.000
78	A	94	VAL	0	-0.003	0.006	8.720	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	95	VAL	0	-0.018	-0.012	8.375	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	96	TYR	0	0.012	0.002	10.735	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	97	GLU	-1	-0.864	-0.944	13.591	-0.075	-0.075	0.000	0.000	0.000	0.000
82	A	98	LYS	1	0.745	0.901	5.902	0.368	0.368	0.000	0.000	0.000	0.000
83	A	99	ILE	0	-0.007	-0.016	11.792	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	100	LEU	0	0.017	0.006	14.179	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	101	ALA	0	-0.002	0.004	14.453	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	102	MET	0	-0.078	-0.026	9.281	0.000	0.000	0.000	0.000	0.000	0.000
87	A	103	HIS	0	0.025	0.009	14.569	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	104	LYS	1	0.879	0.933	17.639	0.064	0.064	0.000	0.000	0.000	0.000
89	A	105	ARG	1	0.970	0.988	14.718	0.163	0.163	0.000	0.000	0.000	0.000
90	A	106	ILE	0	-0.047	-0.024	15.984	0.007	0.007	0.000	0.000	0.000	0.000
91	A	107	ILE	0	-0.013	-0.009	19.683	0.009	0.009	0.000	0.000	0.000	0.000
92	A	108	MET	0	0.019	0.009	22.132	0.009	0.009	0.000	0.000	0.000	0.000
93	A	109	GLY	0	-0.002	0.005	22.893	0.005	0.005	0.000	0.000	0.000	0.000
94	A	110	TYR	0	-0.026	-0.032	24.321	0.006	0.006	0.000	0.000	0.000	0.000
95	A	111	ALA	0	0.025	0.023	27.136	0.004	0.004	0.000	0.000	0.000	0.000
96	A	112	GLY	0	-0.024	-0.007	28.255	0.003	0.003	0.000	0.000	0.000	0.000
97	A	113	VAL	0	-0.028	-0.015	29.462	0.002	0.002	0.000	0.000	0.000	0.000
98	A	114	LEU	0	0.055	0.031	31.741	0.001	0.001	0.000	0.000	0.000	0.000
99	A	115	ASP	-1	-0.829	-0.894	33.606	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	116	ARG	1	0.775	0.874	34.399	0.022	0.022	0.000	0.000	0.000	0.000
101	A	117	VAL	0	-0.046	-0.019	30.603	0.000	0.000	0.000	0.000	0.000	0.000
102	A	118	GLY	0	0.048	0.029	33.844	0.001	0.001	0.000	0.000	0.000	0.000
103	A	119	GLU	-1	-0.904	-0.978	34.051	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	120	LYS	1	0.894	0.965	33.670	0.018	0.018	0.000	0.000	0.000	0.000
105	A	121	LYS	1	0.867	0.934	31.776	0.022	0.022	0.000	0.000	0.000	0.000
106	A	122	PHE	0	0.036	0.014	26.949	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	123	LYS	1	0.932	0.952	28.705	0.026	0.026	0.000	0.000	0.000	0.000
108	A	124	GLU	-1	-0.840	-0.934	29.320	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	125	ALA	0	0.014	0.005	26.034	0.000	0.000	0.000	0.000	0.000	0.000
110	A	126	LEU	0	-0.027	-0.012	24.284	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	127	GLU	-1	-0.913	-0.922	24.909	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	128	PRO	0	0.019	0.000	22.171	0.004	0.004	0.000	0.000	0.000	0.000
113	A	129	LYS	1	0.918	0.962	25.263	0.026	0.026	0.000	0.000	0.000	0.000
114	A	130	HIS	0	0.018	-0.003	23.940	0.003	0.003	0.000	0.000	0.000	0.000
115	A	131	VAL	0	0.018	0.019	18.157	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	132	ALA	0	-0.002	0.000	20.481	0.006	0.006	0.000	0.000	0.000	0.000
117	A	133	ILE	0	0.024	0.001	15.247	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	134	SER	0	0.016	-0.011	17.239	0.007	0.007	0.000	0.000	0.000	0.000
119	A	135	LEU	0	-0.123	-0.026	12.810	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	136	SER	0	-0.007	-0.036	11.604	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	137	GLY	0	0.019	0.036	11.570	0.030	0.030	0.000	0.000	0.000	0.000
122	A	138	GLU	-1	-0.733	-0.798	12.526	0.047	0.047	0.000	0.000	0.000	0.000
123	A	139	PRO	0	-0.037	-0.031	13.229	0.048	0.048	0.000	0.000	0.000	0.000
124	A	140	THR	0	-0.026	-0.059	13.938	0.043	0.043	0.000	0.000	0.000	0.000
125	A	141	LEU	0	-0.021	-0.003	11.642	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	142	TYR	0	-0.056	-0.033	9.026	0.044	0.044	0.000	0.000	0.000	0.000
127	A	143	PRO	0	0.012	0.004	10.723	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	144	TYR	0	0.023	0.020	10.267	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	145	LEU	0	-0.005	-0.012	14.713	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	146	ASP	-1	-0.778	-0.874	15.937	0.029	0.029	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.858	-0.933	16.786	0.085	0.085	0.000	0.000	0.000	0.000
132	A	148	LEU	0	-0.003	0.004	13.267	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	149	ILE	0	-0.037	-0.019	16.791	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	150	LYS	1	0.830	0.891	20.129	-0.052	-0.052	0.000	0.000	0.000	0.000
135	A	151	ILE	0	0.022	0.015	16.893	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	152	PHE	0	0.003	-0.008	16.348	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	153	HIS	0	-0.009	0.004	21.136	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	154	LYS	1	0.936	0.981	22.232	0.003	0.003	0.000	0.000	0.000	0.000
139	A	155	ASN	0	-0.079	-0.038	20.973	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	156	GLY	0	-0.008	-0.001	24.407	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	157	PHE	0	-0.047	-0.018	21.758	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	158	THR	0	0.016	0.011	25.065	0.004	0.004	0.000	0.000	0.000	0.000
143	A	159	THR	0	0.013	-0.023	21.854	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	160	PHE	0	-0.024	-0.015	22.795	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	161	VAL	0	0.016	0.014	18.963	0.001	0.001	0.000	0.000	0.000	0.000
146	A	162	VAL	0	-0.038	-0.023	19.834	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	163	SER	0	-0.004	-0.023	18.946	0.003	0.003	0.000	0.000	0.000	0.000
148	A	164	ASN	0	0.018	-0.016	17.527	0.003	0.003	0.000	0.000	0.000	0.000
149	A	165	GLY	0	0.057	0.028	21.011	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	166	ILE	0	-0.045	-0.003	19.247	0.002	0.002	0.000	0.000	0.000	0.000
151	A	167	LEU	0	-0.020	-0.009	16.571	0.001	0.001	0.000	0.000	0.000	0.000
152	A	168	THR	0	0.035	0.006	20.995	0.005	0.005	0.000	0.000	0.000	0.000
153	A	169	ASP	-1	-0.815	-0.884	22.447	0.057	0.057	0.000	0.000	0.000	0.000
154	A	170	VAL	0	0.018	0.005	17.960	0.000	0.000	0.000	0.000	0.000	0.000
155	A	171	ILE	0	-0.025	-0.019	21.174	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	172	GLU	-1	-0.868	-0.947	23.322	0.029	0.029	0.000	0.000	0.000	0.000
157	A	173	LYS	1	0.780	0.904	23.323	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	174	ILE	0	-0.029	0.010	19.901	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	175	GLU	-1	-0.798	-0.905	23.136	0.012	0.012	0.000	0.000	0.000	0.000
160	A	176	PRO	0	-0.007	0.012	22.879	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	177	THR	0	-0.026	-0.018	24.823	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	178	GLN	0	0.026	0.024	26.179	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	179	LEU	0	0.016	0.014	23.217	0.001	0.001	0.000	0.000	0.000	0.000
164	A	180	TYR	0	-0.101	-0.087	24.164	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	181	ILE	0	0.056	0.023	23.758	0.003	0.003	0.000	0.000	0.000	0.000
166	A	182	SER	0	-0.069	-0.034	22.127	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	183	LEU	0	0.036	0.025	24.399	0.000	0.000	0.000	0.000	0.000	0.000
168	A	184	ASP	-1	-0.806	-0.898	24.519	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	185	ALA	0	-0.001	0.006	27.417	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	186	TYR	0	0.052	0.017	29.596	0.001	0.001	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.754	-0.851	32.397	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	188	LEU	0	0.022	0.002	30.698	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	189	ASP	-1	-0.885	-0.933	30.854	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	190	SER	0	-0.041	-0.044	31.221	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	191	TYR	0	-0.017	-0.029	22.295	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.755	0.865	26.228	0.001	0.001	0.000	0.000	0.000	0.000
177	A	193	ARG	1	0.880	0.953	28.070	0.005	0.005	0.000	0.000	0.000	0.000
178	A	194	ILE	0	0.010	0.024	24.206	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	195	CYS	0	-0.049	-0.029	22.912	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	196	GLY	0	0.006	0.011	23.589	0.001	0.001	0.000	0.000	0.000	0.000
181	A	197	GLY	0	0.059	0.027	23.016	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	198	LYS	1	0.780	0.891	20.597	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	199	LYS	1	1.024	0.993	25.213	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	200	GLU	-1	-0.820	-0.897	23.071	0.016	0.016	0.000	0.000	0.000	0.000
185	A	201	TYR	0	0.038	0.017	18.801	0.000	0.000	0.000	0.000	0.000	0.000
186	A	202	TRP	0	0.042	0.023	24.170	0.001	0.001	0.000	0.000	0.000	0.000
187	A	203	GLU	-1	-0.848	-0.946	27.269	0.007	0.007	0.000	0.000	0.000	0.000
188	A	204	SER	0	-0.020	-0.005	24.630	0.002	0.002	0.000	0.000	0.000	0.000
189	A	205	ILE	0	-0.029	-0.008	23.307	0.001	0.001	0.000	0.000	0.000	0.000
190	A	206	LEU	0	-0.031	-0.017	26.558	0.000	0.000	0.000	0.000	0.000	0.000
191	A	207	ASN	0	-0.012	0.000	29.005	0.001	0.001	0.000	0.000	0.000	0.000
192	A	208	THR	0	-0.014	-0.028	25.114	0.002	0.002	0.000	0.000	0.000	0.000
193	A	209	LEU	0	-0.020	-0.022	28.101	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	210	ASP	-1	-0.819	-0.863	30.649	0.008	0.008	0.000	0.000	0.000	0.000
195	A	211	ILE	0	0.059	0.043	29.530	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	212	LEU	0	-0.068	-0.027	27.354	0.000	0.000	0.000	0.000	0.000	0.000
197	A	213	LYS	1	0.802	0.893	30.977	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	214	GLU	-1	-0.887	-0.954	32.854	0.013	0.013	0.000	0.000	0.000	0.000
199	A	215	LYS	1	0.760	0.877	26.545	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	216	LYS	1	0.799	0.890	27.875	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	217	ARG	1	0.771	0.863	30.832	0.001	0.001	0.000	0.000	0.000	0.000
202	A	218	THR	0	0.016	0.003	29.251	0.001	0.001	0.000	0.000	0.000	0.000
203	A	219	CYS	0	-0.078	-0.025	28.937	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	220	ILE	0	0.057	0.039	28.421	0.002	0.002	0.000	0.000	0.000	0.000
205	A	221	ARG	1	0.799	0.895	23.479	0.017	0.017	0.000	0.000	0.000	0.000
206	A	222	THR	0	0.018	0.021	27.484	0.001	0.001	0.000	0.000	0.000	0.000
207	A	223	THR	0	-0.071	-0.055	25.685	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	224	LEU	0	-0.016	-0.005	28.195	0.000	0.000	0.000	0.000	0.000	0.000
209	A	225	ILE	0	-0.005	-0.033	26.814	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	226	ARG	1	0.823	0.868	31.521	0.012	0.012	0.000	0.000	0.000	0.000
211	A	227	GLY	0	-0.025	-0.004	34.081	0.000	0.000	0.000	0.000	0.000	0.000
212	A	228	TYR	0	-0.092	-0.034	30.872	0.000	0.000	0.000	0.000	0.000	0.000
213	A	229	ASN	0	-0.042	-0.057	28.899	0.002	0.002	0.000	0.000	0.000	0.000
214	A	230	ASP	-1	-0.817	-0.906	33.237	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	231	ASP	-1	-0.871	-0.926	36.559	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	232	ILE	0	0.000	-0.024	35.158	0.000	0.000	0.000	0.000	0.000	0.000
217	A	233	LEU	0	0.013	0.001	37.453	0.000	0.000	0.000	0.000	0.000	0.000
218	A	234	LYS	1	0.893	0.964	36.638	0.003	0.003	0.000	0.000	0.000	0.000
219	A	235	PHE	0	-0.008	-0.004	30.558	0.000	0.000	0.000	0.000	0.000	0.000
220	A	236	VAL	0	0.007	0.022	35.621	0.001	0.001	0.000	0.000	0.000	0.000
221	A	237	GLU	-1	-0.924	-0.953	38.295	0.001	0.001	0.000	0.000	0.000	0.000
222	A	238	LEU	0	-0.033	-0.019	31.919	0.001	0.001	0.000	0.000	0.000	0.000
223	A	239	TYR	0	-0.002	-0.029	32.038	0.001	0.001	0.000	0.000	0.000	0.000
224	A	240	GLU	-1	-0.763	-0.854	35.693	0.000	0.000	0.000	0.000	0.000	0.000
225	A	241	ARG	1	0.821	0.891	34.607	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	242	ALA	0	-0.007	0.000	32.720	0.001	0.001	0.000	0.000	0.000	0.000
227	A	243	ASP	-1	-0.851	-0.924	34.500	0.004	0.004	0.000	0.000	0.000	0.000
228	A	244	VAL	0	0.027	0.029	31.095	0.001	0.001	0.000	0.000	0.000	0.000
229	A	245	HIS	0	0.039	0.031	33.905	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	246	PHE	0	-0.051	-0.035	32.934	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	247	ILE	0	0.058	0.027	32.556	0.001	0.001	0.000	0.000	0.000	0.000
232	A	248	GLU	-1	-0.720	-0.817	28.268	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	249	LEU	0	0.055	0.045	30.318	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	250	LYS	1	0.801	0.871	26.313	0.027	0.027	0.000	0.000	0.000	0.000
235	A	251	SER	0	0.000	0.006	30.349	0.000	0.000	0.000	0.000	0.000	0.000
236	A	252	TYR	0	0.053	0.023	23.074	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	253	MET	0	-0.037	-0.007	23.953	0.002	0.002	0.000	0.000	0.000	0.000
238	A	266	ASP	-1	-0.878	-0.947	32.860	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	267	MET	0	-0.053	-0.015	30.565	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	268	LEU	0	0.019	0.021	32.544	0.002	0.002	0.000	0.000	0.000	0.000
241	A	269	GLN	0	-0.033	-0.023	34.056	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	270	HIS	0	-0.023	-0.036	36.205	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	271	ASP	-1	-0.755	-0.879	37.123	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	272	GLU	-1	-0.790	-0.846	37.952	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	273	ILE	0	0.000	0.006	33.472	0.000	0.000	0.000	0.000	0.000	0.000
246	A	274	LEU	0	0.000	-0.002	36.947	0.001	0.001	0.000	0.000	0.000	0.000
247	A	275	LYS	1	0.860	0.922	39.950	0.008	0.008	0.000	0.000	0.000	0.000
248	A	276	LEU	0	0.005	0.003	36.820	0.001	0.001	0.000	0.000	0.000	0.000
249	A	277	ALA	0	0.012	-0.003	37.661	0.001	0.001	0.000	0.000	0.000	0.000
250	A	278	LYS	1	0.791	0.873	39.190	0.005	0.005	0.000	0.000	0.000	0.000
251	A	279	MET	0	0.005	0.012	41.643	0.001	0.001	0.000	0.000	0.000	0.000
252	A	280	LEU	0	0.014	0.014	36.491	0.001	0.001	0.000	0.000	0.000	0.000
253	A	281	ASP	-1	-0.802	-0.879	40.864	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	282	GLU	-1	-0.889	-0.949	43.125	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	283	ASN	0	-0.123	-0.059	43.755	0.001	0.001	0.000	0.000	0.000	0.000
256	A	284	SER	0	-0.030	-0.018	41.009	0.000	0.000	0.000	0.000	0.000	0.000
257	A	285	SER	0	0.004	-0.030	41.378	0.000	0.000	0.000	0.000	0.000	0.000
258	A	286	TYR	0	-0.072	-0.055	36.333	0.000	0.000	0.000	0.000	0.000	0.000
259	A	287	LYS	1	0.885	0.955	40.388	0.002	0.002	0.000	0.000	0.000	0.000
260	A	288	LEU	0	-0.015	-0.004	39.436	0.000	0.000	0.000	0.000	0.000	0.000
261	A	289	ILE	0	-0.054	-0.025	37.773	0.000	0.000	0.000	0.000	0.000	0.000
262	A	290	ASP	-1	-0.818	-0.915	36.609	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	291	ASP	-1	-0.835	-0.911	36.289	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	292	SER	0	-0.019	-0.017	33.077	0.000	0.000	0.000	0.000	0.000	0.000
265	A	293	GLU	-1	-0.778	-0.881	33.828	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	294	ASP	-1	-0.737	-0.850	31.920	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	295	SER	0	-0.077	-0.047	28.728	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	296	ARG	1	0.839	0.936	29.925	0.015	0.015	0.000	0.000	0.000	0.000
269	A	297	VAL	0	0.017	0.010	30.021	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	298	ALA	0	0.035	0.005	32.512	0.001	0.001	0.000	0.000	0.000	0.000
271	A	299	LEU	0	-0.042	-0.013	33.542	0.000	0.000	0.000	0.000	0.000	0.000
272	A	300	LEU	0	0.023	0.009	35.531	0.000	0.000	0.000	0.000	0.000	0.000
273	A	301	GLN	0	-0.020	-0.027	36.431	0.000	0.000	0.000	0.000	0.000	0.000
274	A	302	ASN	0	0.000	0.002	38.030	0.000	0.000	0.000	0.000	0.000	0.000
275	A	303	GLU	-1	-0.863	-0.953	40.016	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	304	ASN	0	-0.020	-0.016	42.449	0.000	0.000	0.000	0.000	0.000	0.000
277	A	305	ARG	1	0.764	0.894	35.875	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	306	LYS	1	0.843	0.940	39.406	0.002	0.002	0.000	0.000	0.000	0.000
279	A	307	ILE	0	0.019	0.020	34.893	0.000	0.000	0.000	0.000	0.000	0.000
280	A	308	ASN	0	0.034	0.004	38.816	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	309	PRO	0	0.047	0.036	35.635	0.000	0.000	0.000	0.000	0.000	0.000
282	A	310	LYS	1	0.782	0.892	34.654	0.009	0.009	0.000	0.000	0.000	0.000
283	A	311	LEU	0	-0.004	0.002	29.790	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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