FMO DATABASE

FMODB ID: JMZ29

Calculation Name: 1E4F-T-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E4F

Chain ID: T

ChEMBL ID:

UniProt ID: Q9WZU0

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	386
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6283584.89924
FMO2-HF: Nuclear repulsion	6135043.317846
FMO2-HF: Total energy	-148541.581393
FMO2-MP2: Total energy	-148982.594817

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(T:6:ACE )

Summations of interaction energy for fragment #1(T:6:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.7	1.425	-0.005	-0.32	-0.4	0

Interaction energy analysis for fragmet #1(T:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / 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].
3	T	8	VAL	0	-0.009	0.014	3.861	1.044	1.769	-0.005	-0.320	-0.400
4	T	9	PHE	0	0.005	-0.007	6.652	0.033	0.033	0.000	0.000	0.000
5	T	10	TYR	0	-0.001	-0.015	9.625	0.165	0.165	0.000	0.000	0.000
6	T	11	THR	0	0.008	0.011	13.301	0.002	0.002	0.000	0.000	0.000
7	T	12	SER	0	-0.030	-0.028	16.282	0.031	0.031	0.000	0.000	0.000
8	T	13	ILE	0	0.035	0.007	19.657	0.000	0.000	0.000	0.000	0.000
9	T	14	ASP	-1	-0.824	-0.885	23.179	-0.086	-0.086	0.000	0.000	0.000
10	T	15	ILE	0	-0.006	-0.009	26.412	0.003	0.003	0.000	0.000	0.000
11	T	16	GLY	0	0.038	0.009	29.542	0.003	0.003	0.000	0.000	0.000
12	T	17	SER	0	-0.020	-0.024	32.533	0.002	0.002	0.000	0.000	0.000
13	T	18	ARG	1	0.828	0.906	35.241	0.057	0.057	0.000	0.000	0.000
14	T	19	TYR	0	-0.003	0.008	31.133	0.002	0.002	0.000	0.000	0.000
15	T	20	ILE	0	0.021	0.024	26.770	0.000	0.000	0.000	0.000	0.000
16	T	21	LYS	1	0.898	0.961	25.618	0.089	0.089	0.000	0.000	0.000
17	T	22	GLY	0	0.031	0.014	22.495	0.004	0.004	0.000	0.000	0.000
18	T	23	LEU	0	-0.003	-0.007	18.382	0.000	0.000	0.000	0.000	0.000
19	T	24	VAL	0	0.001	-0.003	13.446	0.007	0.007	0.000	0.000	0.000
20	T	25	LEU	0	0.009	0.015	14.027	-0.014	-0.014	0.000	0.000	0.000
21	T	26	GLY	0	0.094	0.066	10.015	-0.006	-0.006	0.000	0.000	0.000
22	T	27	LYS	1	0.868	0.883	8.641	0.557	0.557	0.000	0.000	0.000
23	T	28	ARG	1	0.926	0.963	7.109	0.513	0.513	0.000	0.000	0.000
24	T	29	ASP	-1	-0.889	-0.937	7.184	-0.369	-0.369	0.000	0.000	0.000
25	T	30	GLN	0	-0.063	-0.048	9.115	0.143	0.143	0.000	0.000	0.000
26	T	31	GLU	-1	-0.954	-0.991	11.114	-0.488	-0.488	0.000	0.000	0.000
27	T	32	TRP	0	0.034	0.068	11.051	-0.191	-0.191	0.000	0.000	0.000
28	T	33	GLU	-1	-0.900	-0.967	11.284	-0.635	-0.635	0.000	0.000	0.000
29	T	34	ALA	0	-0.025	-0.014	13.960	-0.033	-0.033	0.000	0.000	0.000
30	T	35	LEU	0	-0.026	-0.004	10.342	-0.004	-0.004	0.000	0.000	0.000
31	T	36	ALA	0	0.020	0.006	14.954	0.035	0.035	0.000	0.000	0.000
32	T	37	PHE	0	-0.039	-0.019	17.913	-0.006	-0.006	0.000	0.000	0.000
33	T	38	SER	0	-0.013	-0.024	21.300	0.012	0.012	0.000	0.000	0.000
34	T	39	SER	0	-0.023	-0.023	24.624	0.000	0.000	0.000	0.000	0.000
35	T	40	VAL	0	0.045	0.053	27.530	0.005	0.005	0.000	0.000	0.000
36	T	41	LYS	1	0.934	0.952	30.073	0.054	0.054	0.000	0.000	0.000
37	T	42	SER	0	-0.037	-0.032	33.041	-0.001	-0.001	0.000	0.000	0.000
38	T	43	ARG	1	0.887	0.949	33.946	0.046	0.046	0.000	0.000	0.000
39	T	44	GLY	0	0.055	0.022	35.268	-0.001	-0.001	0.000	0.000	0.000
40	T	45	LEU	0	-0.057	-0.020	33.184	0.001	0.001	0.000	0.000	0.000
41	T	46	ASP	-1	-0.856	-0.928	37.684	-0.033	-0.033	0.000	0.000	0.000
42	T	47	GLU	-1	-0.919	-0.967	40.914	-0.035	-0.035	0.000	0.000	0.000
43	T	48	GLY	0	-0.058	-0.028	37.131	0.000	0.000	0.000	0.000	0.000
44	T	49	GLU	-1	-0.927	-0.955	37.236	-0.027	-0.027	0.000	0.000	0.000
45	T	50	ILE	0	-0.019	-0.012	33.532	-0.001	-0.001	0.000	0.000	0.000
46	T	51	LYS	1	0.842	0.917	37.826	0.031	0.031	0.000	0.000	0.000
47	T	52	ASP	-1	-0.834	-0.921	39.038	-0.026	-0.026	0.000	0.000	0.000
48	T	53	ALA	0	0.039	0.006	35.604	-0.003	-0.003	0.000	0.000	0.000
49	T	54	ILE	0	-0.030	0.006	34.725	-0.002	-0.002	0.000	0.000	0.000
50	T	55	ALA	0	0.069	0.038	34.852	-0.003	-0.003	0.000	0.000	0.000
51	T	56	PHE	0	0.002	-0.013	30.217	-0.004	-0.004	0.000	0.000	0.000
52	T	57	LYS	1	0.946	0.967	30.522	0.019	0.019	0.000	0.000	0.000
53	T	58	GLU	-1	-0.910	-0.947	29.814	-0.037	-0.037	0.000	0.000	0.000
54	T	59	SER	0	-0.033	-0.015	30.199	-0.004	-0.004	0.000	0.000	0.000
55	T	60	VAL	0	0.021	0.012	25.628	-0.007	-0.007	0.000	0.000	0.000
56	T	61	ASN	0	-0.010	-0.013	25.728	-0.006	-0.006	0.000	0.000	0.000
57	T	62	THR	0	-0.020	-0.021	25.681	-0.002	-0.002	0.000	0.000	0.000
58	T	63	LEU	0	0.017	0.014	23.482	-0.005	-0.005	0.000	0.000	0.000
59	T	64	LEU	0	-0.016	-0.015	20.512	-0.012	-0.012	0.000	0.000	0.000
60	T	65	LYS	1	0.950	0.977	20.986	0.038	0.038	0.000	0.000	0.000
61	T	66	GLU	-1	-0.829	-0.874	22.209	-0.103	-0.103	0.000	0.000	0.000
62	T	67	LEU	0	-0.047	-0.021	18.500	-0.013	-0.013	0.000	0.000	0.000
63	T	68	GLU	-1	-0.874	-0.938	17.312	-0.110	-0.110	0.000	0.000	0.000
64	T	69	GLU	-1	-0.942	-0.971	17.934	-0.096	-0.096	0.000	0.000	0.000
65	T	70	GLN	0	-0.017	-0.008	18.923	-0.026	-0.026	0.000	0.000	0.000
66	T	71	LEU	0	-0.031	-0.013	12.921	-0.027	-0.027	0.000	0.000	0.000
67	T	72	GLN	0	-0.089	-0.038	14.338	0.003	0.003	0.000	0.000	0.000
68	T	73	LYS	1	0.876	0.934	8.836	0.292	0.292	0.000	0.000	0.000
69	T	74	SER	0	-0.059	-0.007	14.404	0.004	0.004	0.000	0.000	0.000
70	T	75	LEU	0	-0.015	-0.022	13.534	-0.032	-0.032	0.000	0.000	0.000
71	T	76	ARG	1	0.906	0.934	13.680	0.041	0.041	0.000	0.000	0.000
72	T	77	SER	0	0.013	0.026	10.513	0.006	0.006	0.000	0.000	0.000
73	T	78	ASP	-1	-0.885	-0.950	13.224	-0.031	-0.031	0.000	0.000	0.000
74	T	79	PHE	0	-0.005	-0.003	15.466	-0.040	-0.040	0.000	0.000	0.000
75	T	80	VAL	0	-0.045	-0.008	17.917	0.019	0.019	0.000	0.000	0.000
76	T	81	ILE	0	-0.026	-0.019	20.353	-0.009	-0.009	0.000	0.000	0.000
77	T	82	SER	0	-0.005	0.011	23.764	0.005	0.005	0.000	0.000	0.000
78	T	83	PHE	0	0.018	0.019	26.801	0.000	0.000	0.000	0.000	0.000
79	T	84	SER	0	0.010	-0.010	30.426	0.001	0.001	0.000	0.000	0.000
80	T	85	SER	0	0.022	0.000	33.731	0.004	0.004	0.000	0.000	0.000
81	T	86	VAL	0	-0.022	0.002	36.730	-0.002	-0.002	0.000	0.000	0.000
82	T	87	SER	0	-0.033	-0.039	38.812	0.002	0.002	0.000	0.000	0.000
83	T	88	PHE	0	-0.034	0.011	32.367	0.000	0.000	0.000	0.000	0.000
84	T	89	GLU	-1	-0.897	-0.944	37.060	-0.027	-0.027	0.000	0.000	0.000
85	T	90	ARG	1	0.873	0.946	36.753	0.031	0.031	0.000	0.000	0.000
86	T	91	GLU	-1	-0.890	-0.955	37.269	-0.021	-0.021	0.000	0.000	0.000
87	T	92	ASP	-1	-0.829	-0.918	37.456	-0.027	-0.027	0.000	0.000	0.000
88	T	93	THR	0	-0.035	-0.013	36.974	0.002	0.002	0.000	0.000	0.000
89	T	94	VAL	0	0.030	0.021	38.060	-0.001	-0.001	0.000	0.000	0.000
90	T	95	ILE	0	-0.048	-0.007	36.741	0.001	0.001	0.000	0.000	0.000
91	T	96	GLU	-1	-0.933	-0.977	39.315	-0.005	-0.005	0.000	0.000	0.000
92	T	97	ARG	1	0.813	0.881	35.942	-0.008	-0.008	0.000	0.000	0.000
93	T	98	ASP	-1	-0.875	-0.947	41.042	0.003	0.003	0.000	0.000	0.000
94	T	99	PHE	0	-0.087	-0.058	37.770	0.002	0.002	0.000	0.000	0.000
95	T	100	GLY	0	0.026	0.026	43.768	0.001	0.001	0.000	0.000	0.000
96	T	101	GLU	-1	-0.935	-0.975	46.859	0.006	0.006	0.000	0.000	0.000
97	T	102	GLU	-1	-0.996	-0.995	45.320	0.014	0.014	0.000	0.000	0.000
98	T	103	LYS	1	0.926	0.952	41.784	-0.005	-0.005	0.000	0.000	0.000
99	T	104	ARG	1	0.922	0.967	38.378	-0.013	-0.013	0.000	0.000	0.000
100	T	105	SER	0	-0.026	-0.013	34.153	-0.002	-0.002	0.000	0.000	0.000
101	T	106	ILE	0	0.010	0.021	32.272	0.002	0.002	0.000	0.000	0.000
102	T	107	THR	0	0.020	-0.002	29.876	0.000	0.000	0.000	0.000	0.000
103	T	108	LEU	0	0.049	-0.009	23.595	-0.004	-0.004	0.000	0.000	0.000
104	T	109	ASP	-1	-0.850	-0.911	27.750	0.033	0.033	0.000	0.000	0.000
105	T	110	ILE	0	0.056	0.055	29.599	-0.003	-0.003	0.000	0.000	0.000
106	T	111	LEU	0	-0.025	-0.017	28.593	-0.004	-0.004	0.000	0.000	0.000
107	T	112	SER	0	-0.080	-0.044	27.286	-0.002	-0.002	0.000	0.000	0.000
108	T	113	GLU	-1	-0.878	-0.938	29.223	0.015	0.015	0.000	0.000	0.000
109	T	114	MET	0	0.001	0.004	32.652	-0.002	-0.002	0.000	0.000	0.000
110	T	115	GLN	0	0.001	-0.003	27.181	-0.003	-0.003	0.000	0.000	0.000
111	T	116	SER	0	-0.026	-0.018	31.087	-0.003	-0.003	0.000	0.000	0.000
112	T	117	GLU	-1	-0.773	-0.869	32.859	0.001	0.001	0.000	0.000	0.000
113	T	118	ALA	0	-0.049	-0.024	34.024	-0.002	-0.002	0.000	0.000	0.000
114	T	119	LEU	0	-0.067	-0.050	30.732	-0.003	-0.003	0.000	0.000	0.000
115	T	120	GLU	-1	-0.943	-0.966	34.307	0.001	0.001	0.000	0.000	0.000
116	T	121	LYS	1	0.976	0.990	37.257	0.007	0.007	0.000	0.000	0.000
117	T	122	LEU	0	-0.026	-0.011	34.985	-0.001	-0.001	0.000	0.000	0.000
118	T	123	LYS	1	0.969	0.996	35.772	0.005	0.005	0.000	0.000	0.000
119	T	124	GLU	-1	-0.978	-0.985	38.387	-0.005	-0.005	0.000	0.000	0.000
120	T	125	ASN	0	-0.082	-0.027	41.307	0.001	0.001	0.000	0.000	0.000
121	T	126	GLY	0	-0.019	-0.009	41.078	-0.002	-0.002	0.000	0.000	0.000
122	T	127	LYS	1	0.834	0.916	37.881	0.021	0.021	0.000	0.000	0.000
123	T	128	THR	0	0.053	0.019	31.704	0.003	0.003	0.000	0.000	0.000
124	T	129	PRO	0	-0.004	0.011	31.025	-0.004	-0.004	0.000	0.000	0.000
125	T	130	LEU	0	-0.026	-0.020	28.934	0.000	0.000	0.000	0.000	0.000
126	T	131	HIS	0	0.030	0.018	26.424	-0.004	-0.004	0.000	0.000	0.000
127	T	132	ILE	0	0.040	0.025	28.056	0.004	0.004	0.000	0.000	0.000
128	T	133	PHE	0	-0.018	-0.022	28.429	-0.002	-0.002	0.000	0.000	0.000
129	T	134	SER	0	0.019	0.016	29.739	-0.002	-0.002	0.000	0.000	0.000
130	T	135	LYS	1	0.945	0.982	26.927	0.025	0.025	0.000	0.000	0.000
131	T	136	ARG	1	0.963	1.009	32.615	0.014	0.014	0.000	0.000	0.000
132	T	137	TYR	0	0.005	-0.019	29.917	0.001	0.001	0.000	0.000	0.000
133	T	138	LEU	0	0.009	0.014	36.322	0.000	0.000	0.000	0.000	0.000
134	T	139	LEU	0	-0.006	-0.021	36.397	0.002	0.002	0.000	0.000	0.000
135	T	140	ASP	-1	-0.766	-0.894	40.578	0.002	0.002	0.000	0.000	0.000
136	T	141	ASP	-1	-0.885	-0.930	43.940	-0.003	-0.003	0.000	0.000	0.000
137	T	142	GLU	-1	-0.959	-0.974	44.264	-0.003	-0.003	0.000	0.000	0.000
138	T	143	ARG	1	0.908	0.962	38.989	0.000	0.000	0.000	0.000	0.000
139	T	144	ILE	0	0.001	-0.007	37.518	0.001	0.001	0.000	0.000	0.000
140	T	145	VAL	0	-0.026	-0.005	34.259	-0.001	-0.001	0.000	0.000	0.000
141	T	146	PHE	0	0.019	-0.014	31.264	-0.001	-0.001	0.000	0.000	0.000
142	T	147	ASN	0	0.012	-0.007	26.449	0.000	0.000	0.000	0.000	0.000
143	T	148	PRO	0	-0.003	0.008	30.458	0.001	0.001	0.000	0.000	0.000
144	T	149	LEU	0	0.013	0.009	26.026	0.003	0.003	0.000	0.000	0.000
145	T	150	ASP	-1	-0.915	-0.946	28.796	0.020	0.020	0.000	0.000	0.000
146	T	151	MET	0	-0.058	-0.012	31.504	-0.001	-0.001	0.000	0.000	0.000
147	T	152	LYS	1	0.915	0.936	34.896	-0.016	-0.016	0.000	0.000	0.000
148	T	153	ALA	0	-0.023	-0.007	37.987	-0.002	-0.002	0.000	0.000	0.000
149	T	154	SER	0	-0.077	-0.017	40.348	0.002	0.002	0.000	0.000	0.000
150	T	155	LYS	1	0.917	0.962	42.333	0.002	0.002	0.000	0.000	0.000
151	T	156	ILE	0	-0.001	0.002	35.119	-0.001	-0.001	0.000	0.000	0.000
152	T	157	ALA	0	0.053	0.034	39.692	0.000	0.000	0.000	0.000	0.000
153	T	158	ILE	0	-0.062	-0.036	33.333	-0.001	-0.001	0.000	0.000	0.000
154	T	159	GLU	-1	-0.941	-0.966	36.734	-0.019	-0.019	0.000	0.000	0.000
155	T	160	TYR	0	-0.019	-0.035	31.583	-0.002	-0.002	0.000	0.000	0.000
156	T	161	THR	0	-0.009	0.001	34.111	0.000	0.000	0.000	0.000	0.000
157	T	162	SER	0	-0.062	-0.057	32.563	-0.003	-0.003	0.000	0.000	0.000
158	T	163	ILE	0	-0.036	-0.005	31.961	0.001	0.001	0.000	0.000	0.000
159	T	164	VAL	0	0.034	0.010	32.739	-0.001	-0.001	0.000	0.000	0.000
160	T	165	VAL	0	-0.002	-0.011	33.347	-0.002	-0.002	0.000	0.000	0.000
161	T	166	PRO	0	-0.003	0.002	36.144	0.002	0.002	0.000	0.000	0.000
162	T	167	LEU	0	0.034	0.022	35.640	-0.002	-0.002	0.000	0.000	0.000
163	T	168	LYS	1	1.011	0.988	36.488	0.015	0.015	0.000	0.000	0.000
164	T	169	VAL	0	0.001	0.011	35.031	-0.001	-0.001	0.000	0.000	0.000
165	T	170	TYR	0	0.018	0.001	28.454	-0.004	-0.004	0.000	0.000	0.000
166	T	171	GLU	-1	-0.899	-0.969	32.353	-0.015	-0.015	0.000	0.000	0.000
167	T	172	MET	0	-0.047	-0.005	33.685	0.001	0.001	0.000	0.000	0.000
168	T	173	PHE	0	0.007	-0.009	30.285	-0.001	-0.001	0.000	0.000	0.000
169	T	174	TYR	0	0.003	0.007	25.454	-0.001	-0.001	0.000	0.000	0.000
170	T	175	ASN	0	0.016	0.010	29.085	0.003	0.003	0.000	0.000	0.000
171	T	176	PHE	0	-0.018	-0.032	30.754	0.002	0.002	0.000	0.000	0.000
172	T	177	LEU	0	0.012	0.003	26.187	-0.002	-0.002	0.000	0.000	0.000
173	T	178	GLN	0	0.026	0.031	25.825	-0.005	-0.005	0.000	0.000	0.000
174	T	179	ASP	-1	-0.976	-0.977	26.230	-0.012	-0.012	0.000	0.000	0.000
175	T	180	THR	0	-0.066	-0.035	25.608	0.001	0.001	0.000	0.000	0.000
176	T	181	VAL	0	-0.027	-0.024	20.918	-0.003	-0.003	0.000	0.000	0.000
177	T	182	LYS	1	0.917	0.985	21.821	0.021	0.021	0.000	0.000	0.000
178	T	183	SER	0	-0.035	-0.049	16.880	0.015	0.015	0.000	0.000	0.000
179	T	184	PRO	0	0.028	0.042	17.294	-0.005	-0.005	0.000	0.000	0.000
180	T	185	PHE	0	0.010	-0.003	18.977	-0.019	-0.019	0.000	0.000	0.000
181	T	186	GLN	0	-0.003	0.006	20.802	0.009	0.009	0.000	0.000	0.000
182	T	187	LEU	0	-0.029	-0.011	22.793	-0.010	-0.010	0.000	0.000	0.000
183	T	188	LYS	1	0.840	0.905	21.141	0.115	0.115	0.000	0.000	0.000
184	T	189	SER	0	0.009	-0.008	26.964	0.000	0.000	0.000	0.000	0.000
185	T	190	SER	0	-0.002	-0.033	28.683	-0.005	-0.005	0.000	0.000	0.000
186	T	191	LEU	0	-0.038	-0.004	29.749	-0.005	-0.005	0.000	0.000	0.000
187	T	192	VAL	0	0.036	0.010	27.987	-0.002	-0.002	0.000	0.000	0.000
188	T	193	SER	0	0.003	-0.022	25.056	-0.002	-0.002	0.000	0.000	0.000
189	T	194	THR	0	-0.032	-0.024	26.477	-0.010	-0.010	0.000	0.000	0.000
190	T	195	ALA	0	-0.015	-0.006	28.803	-0.004	-0.004	0.000	0.000	0.000
191	T	196	GLU	-1	-0.854	-0.941	24.823	-0.098	-0.098	0.000	0.000	0.000
192	T	197	GLY	0	-0.002	0.007	24.556	-0.011	-0.011	0.000	0.000	0.000
193	T	198	VAL	0	-0.073	-0.031	25.565	-0.005	-0.005	0.000	0.000	0.000
194	T	199	LEU	0	-0.042	-0.017	28.586	0.003	0.003	0.000	0.000	0.000
195	T	200	THR	0	0.027	0.025	28.145	-0.005	-0.005	0.000	0.000	0.000
196	T	201	THR	0	-0.031	-0.040	27.073	0.007	0.007	0.000	0.000	0.000
197	T	202	PRO	0	0.030	-0.002	29.611	0.006	0.006	0.000	0.000	0.000
198	T	203	GLU	-1	-0.774	-0.852	32.797	-0.074	-0.074	0.000	0.000	0.000
199	T	204	LYS	1	0.892	0.954	26.407	0.101	0.101	0.000	0.000	0.000
200	T	205	ASP	-1	-0.919	-0.954	32.915	-0.047	-0.047	0.000	0.000	0.000
201	T	206	ARG	1	0.928	0.952	34.463	0.049	0.049	0.000	0.000	0.000
202	T	207	GLY	0	-0.002	0.006	36.930	0.004	0.004	0.000	0.000	0.000
203	T	208	VAL	0	-0.014	0.022	34.468	-0.001	-0.001	0.000	0.000	0.000
204	T	209	VAL	0	-0.017	-0.014	37.679	0.001	0.001	0.000	0.000	0.000
205	T	210	VAL	0	0.001	0.009	33.110	-0.002	-0.002	0.000	0.000	0.000
206	T	211	VAL	0	0.003	-0.012	36.428	0.004	0.004	0.000	0.000	0.000
207	T	212	ASN	0	-0.055	-0.040	33.267	0.001	0.001	0.000	0.000	0.000
208	T	213	LEU	0	0.017	0.016	36.563	0.004	0.004	0.000	0.000	0.000
209	T	214	GLY	0	0.067	0.034	36.951	-0.003	-0.003	0.000	0.000	0.000
210	T	215	TYR	0	-0.047	-0.027	37.792	0.003	0.003	0.000	0.000	0.000
211	T	216	ASN	0	0.077	0.018	39.668	0.003	0.003	0.000	0.000	0.000
212	T	217	PHE	0	-0.040	-0.012	37.121	0.003	0.003	0.000	0.000	0.000
213	T	218	THR	0	0.001	-0.004	39.889	-0.004	-0.004	0.000	0.000	0.000
214	T	219	GLY	0	0.015	0.016	37.378	0.003	0.003	0.000	0.000	0.000
215	T	220	LEU	0	-0.033	-0.018	38.434	-0.002	-0.002	0.000	0.000	0.000
216	T	221	ILE	0	0.047	0.019	33.010	0.002	0.002	0.000	0.000	0.000
217	T	222	ALA	0	0.000	0.013	37.082	-0.002	-0.002	0.000	0.000	0.000
218	T	223	TYR	0	-0.023	-0.012	29.432	0.002	0.002	0.000	0.000	0.000
219	T	224	LYS	1	0.937	0.966	35.701	0.041	0.041	0.000	0.000	0.000
220	T	225	ASN	0	-0.030	-0.012	35.585	0.000	0.000	0.000	0.000	0.000
221	T	226	GLY	0	0.006	-0.006	31.554	0.000	0.000	0.000	0.000	0.000
222	T	227	VAL	0	-0.035	-0.006	30.638	-0.005	-0.005	0.000	0.000	0.000
223	T	228	PRO	0	0.000	0.002	31.491	0.002	0.002	0.000	0.000	0.000
224	T	229	ILE	0	0.023	0.012	34.666	0.004	0.004	0.000	0.000	0.000
225	T	230	LYS	1	0.814	0.902	38.160	0.036	0.036	0.000	0.000	0.000
226	T	231	ILE	0	0.043	0.024	35.069	-0.003	-0.003	0.000	0.000	0.000
227	T	232	SER	0	-0.016	-0.009	38.955	0.003	0.003	0.000	0.000	0.000
228	T	233	TYR	0	0.010	-0.001	39.943	-0.003	-0.003	0.000	0.000	0.000
229	T	234	VAL	0	0.030	0.028	42.128	0.003	0.003	0.000	0.000	0.000
230	T	235	PRO	0	-0.015	-0.005	43.911	-0.002	-0.002	0.000	0.000	0.000
231	T	236	VAL	0	-0.040	-0.024	45.088	0.001	0.001	0.000	0.000	0.000
232	T	237	GLY	0	0.053	0.024	42.634	-0.002	-0.002	0.000	0.000	0.000
233	T	238	MET	0	-0.015	-0.012	40.081	0.002	0.002	0.000	0.000	0.000
234	T	239	LYS	1	0.882	0.956	42.878	0.038	0.038	0.000	0.000	0.000
235	T	240	HIS	0	0.012	0.005	44.300	0.000	0.000	0.000	0.000	0.000
236	T	241	VAL	0	0.033	0.034	45.342	0.001	0.001	0.000	0.000	0.000
237	T	242	ILE	0	0.006	0.002	42.405	0.001	0.001	0.000	0.000	0.000
238	T	243	LYS	1	0.947	0.974	46.992	0.030	0.030	0.000	0.000	0.000
239	T	244	ASP	-1	-0.786	-0.864	49.719	-0.031	-0.031	0.000	0.000	0.000
240	T	245	VAL	0	-0.017	-0.013	49.262	0.001	0.001	0.000	0.000	0.000
241	T	246	SER	0	-0.070	-0.037	50.261	0.001	0.001	0.000	0.000	0.000
242	T	247	ALA	0	0.001	-0.012	52.123	0.001	0.001	0.000	0.000	0.000
243	T	248	VAL	0	-0.028	-0.011	55.182	0.001	0.001	0.000	0.000	0.000
244	T	249	LEU	0	-0.038	-0.015	52.660	0.001	0.001	0.000	0.000	0.000
245	T	250	ASP	-1	-0.861	-0.914	56.304	-0.024	-0.024	0.000	0.000	0.000
246	T	251	THR	0	0.015	0.003	51.440	0.000	0.000	0.000	0.000	0.000
247	T	252	SER	0	0.072	0.048	49.299	0.000	0.000	0.000	0.000	0.000
248	T	253	PHE	0	0.026	-0.003	42.390	-0.001	-0.001	0.000	0.000	0.000
249	T	254	GLU	-1	-0.918	-0.967	43.085	-0.043	-0.043	0.000	0.000	0.000
250	T	255	GLU	-1	-0.726	-0.864	45.369	-0.039	-0.039	0.000	0.000	0.000
251	T	256	SER	0	0.001	-0.002	47.894	0.000	0.000	0.000	0.000	0.000
252	T	257	GLU	-1	-0.836	-0.918	41.103	-0.052	-0.052	0.000	0.000	0.000
253	T	258	ARG	1	0.858	0.940	43.527	0.038	0.038	0.000	0.000	0.000
254	T	259	LEU	0	-0.033	0.017	44.575	-0.001	-0.001	0.000	0.000	0.000
255	T	260	ILE	0	-0.013	-0.007	43.628	-0.001	-0.001	0.000	0.000	0.000
256	T	261	ILE	0	-0.027	-0.010	39.168	-0.001	-0.001	0.000	0.000	0.000
257	T	262	THR	0	-0.065	-0.072	42.436	0.000	0.000	0.000	0.000	0.000
258	T	263	HIS	1	0.885	0.938	44.314	0.042	0.042	0.000	0.000	0.000
259	T	264	GLY	0	0.029	0.022	45.991	0.002	0.002	0.000	0.000	0.000
260	T	265	ASN	0	0.054	0.020	45.787	-0.002	-0.002	0.000	0.000	0.000
261	T	266	ALA	0	0.018	0.025	45.381	0.002	0.002	0.000	0.000	0.000
262	T	267	VAL	0	-0.021	0.008	47.398	0.002	0.002	0.000	0.000	0.000
263	T	268	TYR	0	0.055	-0.006	50.208	0.000	0.000	0.000	0.000	0.000
264	T	269	ASN	0	-0.040	-0.038	53.275	0.002	0.002	0.000	0.000	0.000
265	T	270	ASP	-1	-0.793	-0.842	52.463	-0.037	-0.037	0.000	0.000	0.000
266	T	271	LEU	0	-0.072	-0.012	50.579	0.000	0.000	0.000	0.000	0.000
267	T	272	LYS	1	0.929	0.958	54.499	0.035	0.035	0.000	0.000	0.000
268	T	273	GLU	-1	-0.906	-0.959	55.976	-0.029	-0.029	0.000	0.000	0.000
269	T	274	GLU	-1	-0.937	-0.978	51.607	-0.039	-0.039	0.000	0.000	0.000
270	T	275	GLU	-1	-0.925	-0.959	55.622	-0.027	-0.027	0.000	0.000	0.000
271	T	276	ILE	0	-0.053	-0.024	51.544	-0.001	-0.001	0.000	0.000	0.000
272	T	277	GLN	0	0.032	0.005	54.219	0.000	0.000	0.000	0.000	0.000
273	T	278	TYR	0	-0.117	-0.073	52.123	-0.002	-0.002	0.000	0.000	0.000
274	T	279	ARG	1	0.959	0.997	48.273	0.036	0.036	0.000	0.000	0.000
275	T	280	GLY	0	0.042	0.026	53.570	-0.001	-0.001	0.000	0.000	0.000
276	T	281	LEU	0	0.020	-0.004	53.597	-0.001	-0.001	0.000	0.000	0.000
277	T	282	ASP	-1	-0.829	-0.880	54.476	-0.024	-0.024	0.000	0.000	0.000
278	T	283	GLY	0	-0.047	-0.021	53.309	0.000	0.000	0.000	0.000	0.000
279	T	284	ASN	0	-0.021	-0.016	53.948	-0.001	-0.001	0.000	0.000	0.000
280	T	285	THR	0	-0.072	-0.046	56.770	0.000	0.000	0.000	0.000	0.000
281	T	286	ILE	0	-0.031	-0.015	55.563	-0.001	-0.001	0.000	0.000	0.000
282	T	287	LYS	1	0.818	0.905	57.039	0.027	0.027	0.000	0.000	0.000
283	T	288	THR	0	0.042	0.005	57.201	-0.001	-0.001	0.000	0.000	0.000
284	T	289	THR	0	-0.021	0.001	54.390	0.001	0.001	0.000	0.000	0.000
285	T	290	THR	0	0.051	0.028	56.148	0.000	0.000	0.000	0.000	0.000
286	T	291	ALA	0	0.087	0.046	51.719	0.000	0.000	0.000	0.000	0.000
287	T	292	LYS	1	0.963	0.986	52.792	0.028	0.028	0.000	0.000	0.000
288	T	293	LYS	1	0.954	0.970	55.098	0.026	0.026	0.000	0.000	0.000
289	T	294	LEU	0	0.002	0.012	48.839	0.000	0.000	0.000	0.000	0.000
290	T	295	SER	0	0.056	-0.003	50.623	-0.001	-0.001	0.000	0.000	0.000
291	T	296	VAL	0	-0.053	-0.002	51.650	0.000	0.000	0.000	0.000	0.000
292	T	297	ILE	0	-0.011	-0.002	51.926	0.000	0.000	0.000	0.000	0.000
293	T	298	ILE	0	-0.008	0.003	46.863	0.000	0.000	0.000	0.000	0.000
294	T	299	HIS	0	-0.037	-0.034	49.315	0.001	0.001	0.000	0.000	0.000
295	T	300	ALA	0	0.015	0.013	50.833	0.000	0.000	0.000	0.000	0.000
296	T	301	ARG	1	0.787	0.876	48.135	0.033	0.033	0.000	0.000	0.000
297	T	302	LEU	0	0.021	-0.002	44.481	-0.001	-0.001	0.000	0.000	0.000
298	T	303	ARG	1	0.906	0.962	47.611	0.032	0.032	0.000	0.000	0.000
299	T	304	GLU	-1	-0.796	-0.873	50.143	-0.031	-0.031	0.000	0.000	0.000
300	T	305	ILE	0	-0.003	-0.005	43.857	0.001	0.001	0.000	0.000	0.000
301	T	306	MET	0	0.034	0.029	42.560	0.000	0.000	0.000	0.000	0.000
302	T	307	SER	0	-0.031	-0.030	46.994	0.001	0.001	0.000	0.000	0.000
303	T	308	LYS	1	0.789	0.876	48.473	0.031	0.031	0.000	0.000	0.000
304	T	309	SER	0	0.018	-0.002	44.163	0.000	0.000	0.000	0.000	0.000
305	T	310	LYS	1	0.970	0.996	45.810	0.031	0.031	0.000	0.000	0.000
306	T	311	LYS	1	0.881	0.921	48.064	0.029	0.029	0.000	0.000	0.000
307	T	312	PHE	0	0.033	0.019	40.024	0.002	0.002	0.000	0.000	0.000
308	T	313	PHE	0	0.043	0.008	42.893	0.000	0.000	0.000	0.000	0.000
309	T	314	ARG	1	0.979	1.014	45.502	0.030	0.030	0.000	0.000	0.000
310	T	315	GLU	-1	-0.958	-0.982	46.621	-0.029	-0.029	0.000	0.000	0.000
311	T	316	VAL	0	-0.084	-0.066	41.688	0.001	0.001	0.000	0.000	0.000
312	T	317	GLU	-1	-0.990	-1.036	44.717	-0.033	-0.033	0.000	0.000	0.000
313	T	318	ALA	0	0.040	0.010	46.698	0.001	0.001	0.000	0.000	0.000
314	T	319	LYS	1	0.856	0.945	43.260	0.032	0.032	0.000	0.000	0.000
315	T	320	ILE	0	-0.089	-0.025	40.789	0.001	0.001	0.000	0.000	0.000
316	T	321	VAL	0	0.042	0.014	44.560	0.001	0.001	0.000	0.000	0.000
317	T	322	GLU	-1	-0.902	-0.941	42.165	-0.040	-0.040	0.000	0.000	0.000
318	T	323	GLU	-1	-1.032	-1.024	46.106	-0.024	-0.024	0.000	0.000	0.000
319	T	324	GLY	0	-0.053	-0.039	48.866	0.002	0.002	0.000	0.000	0.000
320	T	325	GLU	-1	-0.746	-0.875	46.107	-0.033	-0.033	0.000	0.000	0.000
321	T	326	ILE	0	0.228	0.121	41.864	-0.003	-0.003	0.000	0.000	0.000
322	T	327	GLY	0	-0.103	-0.172	41.137	0.000	0.000	0.000	0.000	0.000
323	T	328	ILE	0	-0.064	0.130	41.401	-0.003	-0.003	0.000	0.000	0.000
324	T	329	PRO	0	-0.070	-0.012	40.143	-0.001	-0.001	0.000	0.000	0.000
325	T	330	GLY	0	0.007	0.004	37.981	-0.001	-0.001	0.000	0.000	0.000
326	T	331	GLY	0	-0.045	-0.002	38.844	-0.002	-0.002	0.000	0.000	0.000
327	T	332	VAL	0	-0.040	-0.025	39.544	-0.001	-0.001	0.000	0.000	0.000
328	T	333	VAL	0	0.033	0.022	33.316	-0.002	-0.002	0.000	0.000	0.000
329	T	334	LEU	0	-0.026	-0.012	36.640	0.001	0.001	0.000	0.000	0.000
330	T	335	THR	0	0.062	0.032	32.316	-0.005	-0.005	0.000	0.000	0.000
331	T	336	GLY	0	0.040	0.011	32.938	0.005	0.005	0.000	0.000	0.000
332	T	337	GLY	0	0.000	-0.008	34.267	0.000	0.000	0.000	0.000	0.000
333	T	338	GLY	0	0.039	-0.009	35.922	0.001	0.001	0.000	0.000	0.000
334	T	339	ALA	0	-0.045	-0.012	35.541	0.002	0.002	0.000	0.000	0.000
335	T	340	LYS	1	0.839	0.920	31.923	0.089	0.089	0.000	0.000	0.000
336	T	341	ILE	0	-0.030	0.005	37.644	0.001	0.001	0.000	0.000	0.000
337	T	342	PRO	0	0.055	0.019	41.444	0.000	0.000	0.000	0.000	0.000
338	T	343	ARG	1	0.807	0.849	42.663	0.045	0.045	0.000	0.000	0.000
339	T	344	ILE	0	0.033	0.020	40.537	0.003	0.003	0.000	0.000	0.000
340	T	345	ASN	0	0.033	-0.011	38.480	0.002	0.002	0.000	0.000	0.000
341	T	346	GLU	-1	-0.902	-0.942	42.713	-0.044	-0.044	0.000	0.000	0.000
342	T	347	LEU	0	-0.015	0.010	46.278	0.002	0.002	0.000	0.000	0.000
343	T	348	ALA	0	0.013	-0.004	43.782	0.002	0.002	0.000	0.000	0.000
344	T	349	THR	0	0.001	-0.002	44.873	0.001	0.001	0.000	0.000	0.000
345	T	350	GLU	-1	-0.895	-0.934	46.735	-0.032	-0.032	0.000	0.000	0.000
346	T	351	VAL	0	-0.097	-0.051	48.217	0.002	0.002	0.000	0.000	0.000
347	T	352	PHE	0	-0.051	-0.054	44.184	0.002	0.002	0.000	0.000	0.000
348	T	353	LYS	1	0.887	0.964	47.916	0.033	0.033	0.000	0.000	0.000
349	T	354	SER	0	0.051	0.024	43.964	0.001	0.001	0.000	0.000	0.000
350	T	355	PRO	0	0.030	0.023	41.564	-0.001	-0.001	0.000	0.000	0.000
351	T	356	VAL	0	0.014	-0.001	40.551	-0.001	-0.001	0.000	0.000	0.000
352	T	357	ARG	1	0.803	0.881	31.399	0.085	0.085	0.000	0.000	0.000
353	T	358	THR	0	0.045	0.020	33.636	0.002	0.002	0.000	0.000	0.000
354	T	359	GLY	0	-0.019	-0.013	32.108	-0.003	-0.003	0.000	0.000	0.000
355	T	360	CYS	0	-0.052	-0.035	28.552	0.001	0.001	0.000	0.000	0.000
356	T	361	TYR	0	0.048	-0.008	19.563	0.006	0.006	0.000	0.000	0.000
357	T	362	ALA	0	0.016	0.008	25.069	-0.003	-0.003	0.000	0.000	0.000
358	T	363	ASN	0	-0.056	-0.028	26.039	-0.001	-0.001	0.000	0.000	0.000
359	T	364	SER	0	-0.060	-0.002	25.218	0.007	0.007	0.000	0.000	0.000
360	T	365	ASP	-1	-0.814	-0.913	25.957	-0.113	-0.113	0.000	0.000	0.000
361	T	366	ARG	1	0.842	0.935	21.166	0.137	0.137	0.000	0.000	0.000
362	T	367	PRO	0	-0.018	-0.005	17.569	0.001	0.001	0.000	0.000	0.000
363	T	368	SER	0	0.039	0.044	19.445	-0.012	-0.012	0.000	0.000	0.000
364	T	369	ILE	0	-0.043	-0.004	16.249	-0.036	-0.036	0.000	0.000	0.000
365	T	370	ILE	0	0.017	0.011	14.098	0.045	0.045	0.000	0.000	0.000
366	T	371	ASN	0	0.011	-0.006	16.932	0.007	0.007	0.000	0.000	0.000
367	T	372	ALA	0	0.063	0.022	19.205	-0.005	-0.005	0.000	0.000	0.000
368	T	373	ASP	-1	-0.909	-0.948	21.060	-0.162	-0.162	0.000	0.000	0.000
369	T	374	GLU	-1	-0.954	-0.970	24.565	-0.124	-0.124	0.000	0.000	0.000
370	T	375	VAL	0	0.025	-0.001	21.827	0.010	0.010	0.000	0.000	0.000
371	T	376	ALA	0	-0.003	-0.003	22.667	0.006	0.006	0.000	0.000	0.000
372	T	377	ASN	0	0.006	-0.005	24.508	0.002	0.002	0.000	0.000	0.000
373	T	378	ASP	-1	-0.776	-0.878	27.529	-0.090	-0.090	0.000	0.000	0.000
374	T	379	PRO	0	-0.001	-0.010	28.565	-0.003	-0.003	0.000	0.000	0.000
375	T	380	SER	0	-0.157	-0.091	30.528	0.005	0.005	0.000	0.000	0.000
376	T	381	PHE	0	0.045	0.019	23.692	0.003	0.003	0.000	0.000	0.000
377	T	382	ALA	0	-0.012	0.012	25.106	-0.011	-0.011	0.000	0.000	0.000
378	T	383	ALA	0	0.022	0.015	25.390	-0.008	-0.008	0.000	0.000	0.000
379	T	384	ALA	0	-0.002	0.010	22.561	-0.004	-0.004	0.000	0.000	0.000
380	T	385	PHE	0	0.076	0.045	19.653	-0.015	-0.015	0.000	0.000	0.000
381	T	386	GLY	0	0.033	0.004	20.773	-0.011	-0.011	0.000	0.000	0.000
382	T	387	ASN	0	-0.043	-0.016	21.128	0.014	0.014	0.000	0.000	0.000
383	T	388	VAL	0	0.039	0.039	15.521	0.010	0.010	0.000	0.000	0.000
384	T	389	PHE	0	-0.030	-0.007	16.693	0.004	0.004	0.000	0.000	0.000
385	T	390	ALA	0	-0.024	-0.010	19.608	0.019	0.019	0.000	0.000	0.000
386	T	391	NME	0	0.007	0.013	20.677	-0.007	-0.007	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(T:6:ACE )