FMO DATABASE

FMODB ID: 76NJK

Calculation Name: 3EZO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EZO

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JQ66

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4080862.754068
FMO2-HF: Nuclear repulsion	3969637.963016
FMO2-HF: Total energy	-111224.791051
FMO2-MP2: Total energy	-111549.091504

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:0:MET)

Summations of interaction energy for fragment #1(A:0: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.
-7.963	-0.644	5.337	-3.949	-8.708	-0.033

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : 0.002

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	2	PHE	0	0.023	0.006	2.597	-4.789	-1.522	0.877	-1.718	-2.426	-0.012
4	A	3	ALA	0	0.021	0.022	4.933	0.611	0.684	-0.001	-0.008	-0.064	0.000
5	A	4	PHE	0	-0.003	0.003	8.442	-0.178	-0.178	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.020	-0.009	11.519	0.133	0.133	0.000	0.000	0.000	0.000
7	A	6	PHE	0	0.027	-0.005	14.380	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	7	PRO	0	0.036	0.016	17.865	0.036	0.036	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.043	0.017	20.799	0.019	0.019	0.000	0.000	0.000	0.000
10	A	9	GLN	0	0.002	-0.014	24.362	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.036	-0.013	27.130	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.044	-0.015	23.595	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	12	GLN	0	0.064	0.005	25.694	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	13	SER	0	-0.038	-0.039	28.026	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	14	VAL	0	0.043	0.024	30.292	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.031	0.018	31.577	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	16	MET	0	-0.112	-0.023	26.237	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.024	0.005	24.660	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	18	ASN	0	0.022	0.008	27.288	0.006	0.006	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.009	0.009	25.283	0.005	0.005	0.000	0.000	0.000	0.000
21	A	20	PHE	0	0.025	-0.004	19.906	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.010	0.013	25.951	0.011	0.011	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.886	-0.931	28.581	-0.126	-0.126	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.027	-0.002	22.979	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.021	0.003	26.228	0.005	0.005	0.000	0.000	0.000	0.000
26	A	25	VAL	0	0.085	0.048	22.052	0.007	0.007	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.032	-0.002	23.938	0.006	0.006	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.837	0.893	26.304	0.125	0.125	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.870	-0.929	27.584	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	29	THR	0	-0.056	-0.038	25.445	0.011	0.011	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.045	-0.027	28.215	0.007	0.007	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.874	-0.925	30.725	-0.068	-0.068	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.824	-0.908	28.767	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	33	ALA	0	-0.005	-0.020	30.205	0.007	0.007	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.020	-0.020	32.156	0.004	0.004	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.970	-0.972	35.469	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.057	-0.021	33.879	0.005	0.005	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.110	-0.070	32.781	0.004	0.004	0.000	0.000	0.000	0.000
39	A	38	GLY	0	-0.024	0.001	37.003	0.002	0.002	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.033	-0.023	37.687	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.829	-0.923	36.787	-0.081	-0.081	0.000	0.000	0.000	0.000
42	A	41	ILE	0	0.020	0.009	31.502	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.030	0.010	32.448	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.955	0.977	33.497	0.076	0.076	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.016	0.030	34.694	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.043	-0.029	28.995	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.047	-0.019	32.833	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.905	-0.967	34.012	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	48	GLY	0	-0.088	-0.024	36.425	0.001	0.001	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.046	0.003	37.492	0.004	0.004	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.002	-0.011	36.368	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.936	-0.962	37.041	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.835	-0.917	38.946	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.042	0.004	31.511	0.000	0.000	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.030	-0.020	33.836	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.031	0.047	35.307	0.003	0.003	0.000	0.000	0.000	0.000
57	A	56	THR	0	0.018	0.015	34.105	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	57	THR	0	0.000	-0.019	33.835	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	58	ASN	0	-0.006	-0.015	34.784	0.006	0.006	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.048	-0.049	29.841	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	60	GLN	0	-0.012	-0.017	29.266	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.043	0.008	28.548	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.044	0.040	28.950	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	63	MET	0	-0.035	-0.017	23.731	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.047	-0.004	24.251	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	65	THR	0	0.009	-0.017	24.256	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	66	ALA	0	-0.004	0.012	24.908	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.018	0.002	20.039	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	68	TYR	0	0.008	-0.007	20.030	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.017	0.013	21.260	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	70	CYS	0	-0.048	-0.004	18.564	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	71	TYR	0	0.000	-0.009	13.901	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.867	0.911	17.633	0.070	0.070	0.000	0.000	0.000	0.000
74	A	73	ALA	0	0.025	0.008	19.669	0.006	0.006	0.000	0.000	0.000	0.000
75	A	74	TRP	0	-0.052	-0.026	9.482	0.011	0.011	0.000	0.000	0.000	0.000
76	A	75	GLN	0	0.006	-0.004	15.261	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	76	GLN	0	-0.005	0.008	16.416	0.019	0.019	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.021	-0.005	16.061	0.026	0.026	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.021	-0.012	14.609	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	79	GLY	0	-0.004	-0.003	11.218	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.022	-0.011	7.702	0.124	0.124	0.000	0.000	0.000	0.000
82	A	81	GLN	0	0.011	0.001	9.782	-0.133	-0.133	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.021	0.032	8.650	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.065	-0.054	7.251	0.441	0.441	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.034	-0.020	9.117	0.127	0.127	0.000	0.000	0.000	0.000
86	A	85	VAL	0	-0.006	0.004	10.896	-0.165	-0.165	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.056	0.023	13.604	0.066	0.066	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.021	0.002	16.289	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	88	HIS	0	-0.048	-0.012	18.903	0.032	0.032	0.000	0.000	0.000	0.000
90	A	89	SER	0	0.034	-0.016	21.529	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.034	-0.004	24.628	0.008	0.008	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.064	0.030	21.407	0.006	0.006	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.850	-0.919	20.620	0.006	0.006	0.000	0.000	0.000	0.000
94	A	93	TYR	0	0.019	-0.008	21.796	0.018	0.018	0.000	0.000	0.000	0.000
95	A	94	THR	0	0.039	0.012	20.344	0.017	0.017	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.002	0.022	17.610	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.026	0.001	18.786	0.022	0.022	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.043	-0.005	21.347	0.018	0.018	0.000	0.000	0.000	0.000
99	A	98	ALA	0	-0.018	-0.004	16.836	0.010	0.010	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.034	-0.008	17.650	0.014	0.014	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.063	-0.039	18.549	0.042	0.042	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.020	0.019	21.925	0.011	0.011	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.019	0.005	23.828	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.048	0.034	25.228	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	104	PHE	0	0.030	0.000	25.384	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.989	0.995	27.094	0.016	0.016	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.874	-0.941	30.085	0.012	0.012	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.044	-0.037	27.071	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	LEU	0	0.003	0.020	29.063	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	109	PRO	0	-0.006	-0.007	31.167	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.004	0.023	29.140	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	VAL	0	0.017	0.005	27.869	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.973	1.004	31.263	0.030	0.030	0.000	0.000	0.000	0.000
114	A	113	PHE	0	-0.007	-0.007	34.552	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	114	ARG	1	0.865	0.920	28.251	0.044	0.044	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.001	0.007	33.507	0.000	0.000	0.000	0.000	0.000	0.000
117	A	116	GLN	0	0.015	-0.004	34.778	0.003	0.003	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.022	-0.022	36.488	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	MET	0	-0.002	-0.018	31.366	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	GLN	0	-0.039	-0.020	36.642	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.014	-0.012	38.980	0.001	0.001	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.081	-0.018	39.503	0.003	0.003	0.000	0.000	0.000	0.000
123	A	122	VAL	0	0.011	0.006	41.451	0.003	0.003	0.000	0.000	0.000	0.000
124	A	123	PRO	0	0.006	0.002	43.724	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	124	VAL	0	0.083	0.024	45.232	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	125	GLY	0	-0.016	-0.009	44.917	0.001	0.001	0.000	0.000	0.000	0.000
127	A	126	VAL	0	0.025	0.025	43.644	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.068	0.006	41.567	0.001	0.001	0.000	0.000	0.000	0.000
129	A	128	GLY	0	-0.050	-0.006	38.782	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	129	MET	0	0.012	0.019	31.174	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	ALA	0	0.019	0.014	34.843	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	131	ALA	0	-0.009	0.013	31.226	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	ILE	0	0.030	0.004	31.669	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.059	-0.045	29.221	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	134	GLY	0	-0.056	-0.055	29.874	0.005	0.005	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.008	0.030	31.110	0.002	0.002	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.840	-0.890	28.130	-0.072	-0.072	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.825	-0.944	25.815	-0.069	-0.069	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.876	-0.931	29.204	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	139	THR	0	-0.043	-0.044	31.858	0.006	0.006	0.000	0.000	0.000	0.000
141	A	140	VAL	0	-0.037	-0.012	31.303	0.003	0.003	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.915	0.945	27.568	0.028	0.028	0.000	0.000	0.000	0.000
143	A	142	ALA	0	-0.004	0.006	34.722	0.004	0.004	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.007	-0.002	36.990	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	CYS	0	-0.039	-0.017	35.978	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.003	0.011	38.662	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.907	-0.958	40.582	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	147	ALA	0	-0.029	-0.021	41.344	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	SER	0	0.007	-0.010	41.145	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.066	-0.012	43.748	0.002	0.002	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.092	-0.052	45.727	0.000	0.000	0.000	0.000	0.000	0.000
152	A	151	GLY	0	0.027	0.007	45.826	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.007	0.010	40.336	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	153	VAL	0	-0.013	-0.001	38.042	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.795	-0.868	34.837	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	155	ALA	0	0.055	0.011	31.133	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	156	VAL	0	-0.023	-0.009	30.568	0.005	0.005	0.000	0.000	0.000	0.000
158	A	157	ASN	0	-0.079	-0.029	26.151	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	158	PHE	0	0.063	0.029	24.369	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	159	ASN	0	0.039	0.034	22.279	0.005	0.005	0.000	0.000	0.000	0.000
161	A	160	ALA	0	0.062	0.010	20.829	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	161	PRO	0	0.087	0.052	20.592	0.021	0.021	0.000	0.000	0.000	0.000
163	A	162	ALA	0	-0.029	-0.001	23.612	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	163	GLN	0	-0.003	-0.011	24.644	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.049	0.030	26.004	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.035	-0.008	28.351	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	166	ILE	0	0.014	0.009	30.544	0.007	0.007	0.000	0.000	0.000	0.000
168	A	167	ALA	0	0.002	-0.012	33.716	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.039	0.027	35.913	0.005	0.005	0.000	0.000	0.000	0.000
170	A	169	THR	0	-0.002	-0.006	39.399	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.840	0.909	41.845	0.046	0.046	0.000	0.000	0.000	0.000
172	A	171	ALA	0	0.080	0.041	43.975	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.053	0.034	42.775	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	173	ILE	0	-0.009	-0.008	37.496	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.945	-0.975	40.765	-0.050	-0.050	0.000	0.000	0.000	0.000
176	A	175	LYS	1	0.980	1.004	43.340	0.033	0.033	0.000	0.000	0.000	0.000
177	A	176	ALA	0	0.016	0.000	38.646	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	CYS	0	-0.089	-0.058	39.082	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.970	-0.972	40.144	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	179	ILE	0	0.073	0.036	41.007	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	ALA	0	-0.042	-0.024	36.959	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.886	0.931	38.618	0.068	0.068	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.897	-0.935	40.470	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	183	LYS	1	0.854	0.932	38.143	0.045	0.045	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.009	0.014	37.842	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.061	-0.020	34.971	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.931	0.964	28.650	0.150	0.150	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.919	0.946	32.638	0.128	0.128	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.056	0.041	34.703	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	LEU	0	-0.032	-0.023	36.025	0.004	0.004	0.000	0.000	0.000	0.000
191	A	190	PRO	0	0.054	0.025	36.157	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.012	0.002	31.741	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	192	PRO	0	-0.016	-0.006	35.087	0.006	0.006	0.000	0.000	0.000	0.000
194	A	193	VAL	0	-0.008	-0.002	33.838	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	194	SER	0	-0.016	-0.010	37.162	0.003	0.003	0.000	0.000	0.000	0.000
196	A	195	ALA	0	0.046	0.027	37.784	0.005	0.005	0.000	0.000	0.000	0.000
197	A	196	PRO	0	-0.029	0.012	36.917	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	197	PHE	0	0.034	-0.005	32.384	0.005	0.005	0.000	0.000	0.000	0.000
199	A	198	HIS	0	0.032	0.021	28.324	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	199	SER	0	-0.011	0.006	32.268	0.004	0.004	0.000	0.000	0.000	0.000
201	A	200	SER	0	0.011	-0.026	35.469	0.002	0.002	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.033	-0.028	37.665	0.003	0.003	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.037	-0.015	34.843	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	LYS	1	0.917	0.941	37.718	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.002	-0.006	38.901	0.003	0.003	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.024	-0.016	36.324	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	SER	0	-0.006	-0.025	34.116	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.829	-0.903	36.213	0.016	0.016	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.877	0.974	38.967	0.017	0.017	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.004	-0.005	32.190	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.932	0.971	35.396	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.958	-0.973	36.585	0.015	0.015	0.000	0.000	0.000	0.000
213	A	212	TYR	0	-0.017	-0.008	34.195	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	LEU	0	0.013	-0.021	30.796	0.002	0.002	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.017	0.010	34.489	0.007	0.007	0.000	0.000	0.000	0.000
216	A	215	GLY	0	-0.024	-0.008	37.076	0.005	0.005	0.000	0.000	0.000	0.000
217	A	216	VAL	0	-0.035	-0.012	31.069	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.913	-0.963	31.628	0.075	0.075	0.000	0.000	0.000	0.000
219	A	218	VAL	0	-0.049	-0.016	26.665	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.929	0.962	25.853	-0.081	-0.081	0.000	0.000	0.000	0.000
221	A	220	ALA	0	0.006	-0.006	23.794	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	221	PRO	0	-0.017	-0.001	19.211	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.891	0.962	16.929	-0.042	-0.042	0.000	0.000	0.000	0.000
224	A	223	ILE	0	-0.034	-0.015	13.000	0.051	0.051	0.000	0.000	0.000	0.000
225	A	224	SER	0	0.006	0.002	13.807	-0.052	-0.052	0.000	0.000	0.000	0.000
226	A	225	VAL	0	0.060	0.017	14.783	-0.039	-0.039	0.000	0.000	0.000	0.000
227	A	226	VAL	0	-0.023	0.002	15.190	0.021	0.021	0.000	0.000	0.000	0.000
228	A	227	ASN	0	0.017	0.004	17.766	-0.041	-0.041	0.000	0.000	0.000	0.000
229	A	228	ASN	0	-0.007	-0.041	20.844	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	229	ILE	0	-0.026	0.007	22.699	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	230	ASP	-1	-0.792	-0.897	24.488	0.067	0.067	0.000	0.000	0.000	0.000
232	A	231	VAL	0	-0.051	-0.010	18.864	0.009	0.009	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.000	0.011	20.130	0.032	0.032	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.004	-0.004	16.212	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	234	VAL	0	-0.019	-0.004	19.629	0.015	0.015	0.000	0.000	0.000	0.000
236	A	235	SER	0	-0.001	-0.014	22.021	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	236	ASP	-1	-0.835	-0.940	23.539	0.116	0.116	0.000	0.000	0.000	0.000
238	A	237	PRO	0	0.028	0.007	27.278	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.021	0.018	28.504	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	239	ALA	0	0.017	0.011	27.188	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	240	ILE	0	-0.010	0.001	23.861	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	241	LYS	1	0.862	0.935	26.569	-0.068	-0.068	0.000	0.000	0.000	0.000
243	A	242	ASP	-1	-0.855	-0.915	29.798	0.045	0.045	0.000	0.000	0.000	0.000
244	A	243	ALA	0	-0.008	-0.003	25.833	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.005	-0.007	25.307	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	245	VAL	0	-0.056	-0.012	28.516	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	246	ARG	1	0.764	0.858	28.513	-0.066	-0.066	0.000	0.000	0.000	0.000
248	A	247	GLN	0	-0.009	0.008	24.532	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	248	ALA	0	0.002	0.001	28.999	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	249	ALA	0	-0.046	-0.018	31.645	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	250	GLY	0	0.031	0.020	31.096	0.003	0.003	0.000	0.000	0.000	0.000
252	A	251	PRO	0	-0.014	-0.015	28.011	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	252	VAL	0	-0.016	-0.001	23.323	0.008	0.008	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.793	0.876	23.052	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	254	TRP	0	0.017	0.005	16.032	0.026	0.026	0.000	0.000	0.000	0.000
256	A	255	VAL	0	0.025	0.008	18.339	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.787	-0.882	17.742	0.020	0.020	0.000	0.000	0.000	0.000
258	A	257	CYS	0	-0.029	0.001	16.818	0.039	0.039	0.000	0.000	0.000	0.000
259	A	258	VAL	0	0.015	0.014	12.848	0.039	0.039	0.000	0.000	0.000	0.000
260	A	259	GLN	0	0.008	-0.010	12.914	0.054	0.054	0.000	0.000	0.000	0.000
261	A	260	HIS	0	-0.015	-0.004	13.472	0.017	0.017	0.000	0.000	0.000	0.000
262	A	261	ILE	0	0.004	-0.012	9.248	0.105	0.105	0.000	0.000	0.000	0.000
263	A	262	ALA	0	0.033	0.018	8.850	0.243	0.243	0.000	0.000	0.000	0.000
264	A	263	ARG	1	0.904	0.958	9.039	-0.060	-0.060	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.941	-0.949	9.535	0.883	0.883	0.000	0.000	0.000	0.000
266	A	265	GLY	0	-0.032	-0.016	6.315	0.442	0.442	0.000	0.000	0.000	0.000
267	A	266	VAL	0	-0.081	-0.025	4.147	1.377	2.219	0.076	-0.260	-0.658	-0.002
268	A	267	THR	0	0.056	0.015	2.857	-3.011	-1.192	1.816	-1.161	-2.475	-0.011
269	A	268	HIS	0	0.020	0.021	2.680	-2.182	-0.999	2.571	-0.792	-2.961	-0.008
270	A	269	VAL	0	0.028	0.004	5.045	0.322	0.350	-0.001	0.000	-0.026	0.000
271	A	270	ILE	0	0.006	0.009	7.984	0.015	0.015	0.000	0.000	0.000	0.000
272	A	271	GLU	-1	-0.817	-0.910	10.520	-0.236	-0.236	0.000	0.000	0.000	0.000
273	A	272	CYS	0	-0.035	-0.012	14.222	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	273	GLY	0	0.043	-0.004	15.872	0.065	0.065	0.000	0.000	0.000	0.000
275	A	274	PRO	0	-0.009	-0.002	19.381	-0.032	-0.032	0.000	0.000	0.000	0.000
276	A	275	GLY	0	0.057	0.013	22.080	0.008	0.008	0.000	0.000	0.000	0.000
277	A	276	LYS	1	0.874	0.944	19.266	0.348	0.348	0.000	0.000	0.000	0.000
278	A	277	VAL	0	0.035	0.029	19.937	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	278	LEU	0	-0.005	-0.004	16.690	0.002	0.002	0.000	0.000	0.000	0.000
280	A	279	ALA	0	0.020	0.010	15.081	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	280	GLY	0	-0.059	-0.030	16.011	-0.032	-0.032	0.000	0.000	0.000	0.000
282	A	281	LEU	0	-0.025	-0.022	18.206	0.007	0.007	0.000	0.000	0.000	0.000
283	A	282	THR	0	0.030	0.021	11.516	0.027	0.027	0.000	0.000	0.000	0.000
284	A	283	LYS	1	0.918	0.958	14.849	0.532	0.532	0.000	0.000	0.000	0.000
285	A	284	ARG	1	0.810	0.913	15.795	0.243	0.243	0.000	0.000	0.000	0.000
286	A	285	ILE	0	-0.060	-0.026	15.551	0.031	0.031	0.000	0.000	0.000	0.000
287	A	286	ASP	-1	-0.881	-0.953	11.698	-0.341	-0.341	0.000	0.000	0.000	0.000
288	A	287	GLY	0	0.002	0.006	12.760	-0.064	-0.064	0.000	0.000	0.000	0.000
289	A	288	ASN	0	-0.050	-0.018	8.921	-0.091	-0.091	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.060	-0.011	8.090	-0.264	-0.264	0.000	0.000	0.000	0.000
291	A	290	VAL	0	-0.010	-0.007	6.230	0.074	0.074	0.000	0.000	0.000	0.000
292	A	291	GLY	0	-0.035	-0.014	7.947	-0.089	-0.089	0.000	0.000	0.000	0.000
293	A	292	ALA	0	0.027	0.008	10.364	-0.056	-0.056	0.000	0.000	0.000	0.000
294	A	293	SER	0	-0.060	-0.055	11.847	0.107	0.107	0.000	0.000	0.000	0.000
295	A	294	VAL	0	0.030	0.027	13.514	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	295	PHE	0	-0.031	-0.037	16.189	0.047	0.047	0.000	0.000	0.000	0.000
297	A	296	ASP	-1	-0.849	-0.914	19.627	-0.332	-0.332	0.000	0.000	0.000	0.000
298	A	297	PRO	0	0.043	0.013	19.417	-0.043	-0.043	0.000	0.000	0.000	0.000
299	A	298	ALA	0	0.039	0.039	18.782	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	299	SER	0	-0.034	-0.035	16.944	-0.059	-0.059	0.000	0.000	0.000	0.000
301	A	300	LEU	0	-0.007	-0.008	14.825	-0.094	-0.094	0.000	0.000	0.000	0.000
302	A	301	ASP	-1	-0.853	-0.928	13.809	-0.571	-0.571	0.000	0.000	0.000	0.000
303	A	302	GLU	-1	-0.991	-1.001	13.276	-0.857	-0.857	0.000	0.000	0.000	0.000
304	A	303	ALA	0	-0.074	-0.042	10.712	-0.185	-0.185	0.000	0.000	0.000	0.000
305	A	304	LEU	0	-0.057	-0.028	9.133	-0.283	-0.283	0.000	0.000	0.000	0.000
306	A	305	LYS	1	0.912	0.974	8.800	0.710	0.710	0.000	0.000	0.000	0.000
307	A	306	LEU	0	-0.050	-0.009	4.084	-0.514	-0.407	-0.001	-0.010	-0.098	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)