FMO DATABASE

FMODB ID: GYNQ1

Calculation Name: 2NN6-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: E

ChEMBL ID:

UniProt ID: Q9Y3B2

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3627963.977048
FMO2-HF: Nuclear repulsion	3517731.108636
FMO2-HF: Total energy	-110232.868412
FMO2-MP2: Total energy	-110547.853162

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(E:5:THR)

Summations of interaction energy for fragment #1(E:5:THR)

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.
-3.032	-0.329	-0.033	-1.341	-1.327	0.003

Interaction energy analysis for fragmet #1(E:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.016

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	E	7	SER	0	-0.044	-0.016	3.801	0.145	2.779	-0.032	-1.309	-1.292	0.003
4	E	8	GLU	-1	-0.868	-0.965	5.741	0.121	0.121	0.000	0.000	0.000	0.000
5	E	9	ALA	0	-0.026	-0.015	9.460	-0.202	-0.202	0.000	0.000	0.000	0.000
6	E	10	GLU	-1	-0.864	-0.916	4.226	-1.873	-1.804	-0.001	-0.032	-0.035	0.000
7	E	11	LYS	1	0.934	0.972	8.657	-0.030	-0.030	0.000	0.000	0.000	0.000
8	E	12	VAL	0	-0.059	-0.026	9.741	0.015	0.015	0.000	0.000	0.000	0.000
9	E	13	TYR	0	-0.026	-0.011	12.604	0.011	0.011	0.000	0.000	0.000	0.000
10	E	14	ILE	0	0.028	0.007	7.818	0.036	0.036	0.000	0.000	0.000	0.000
11	E	15	VAL	0	-0.002	0.001	12.268	0.014	0.014	0.000	0.000	0.000	0.000
12	E	16	HIS	0	-0.061	-0.043	15.023	0.048	0.048	0.000	0.000	0.000	0.000
13	E	17	GLY	0	0.025	0.017	16.205	0.020	0.020	0.000	0.000	0.000	0.000
14	E	18	VAL	0	0.019	0.007	14.546	0.018	0.018	0.000	0.000	0.000	0.000
15	E	19	GLN	0	-0.038	-0.054	17.485	0.030	0.030	0.000	0.000	0.000	0.000
16	E	20	GLU	-1	-0.958	-0.966	20.088	-0.154	-0.154	0.000	0.000	0.000	0.000
17	E	21	ASP	-1	-0.852	-0.892	21.105	-0.204	-0.204	0.000	0.000	0.000	0.000
18	E	22	LEU	0	-0.036	-0.014	18.831	0.022	0.022	0.000	0.000	0.000	0.000
19	E	23	ARG	1	0.678	0.849	14.906	0.451	0.451	0.000	0.000	0.000	0.000
20	E	24	VAL	0	0.011	-0.010	11.274	-0.056	-0.056	0.000	0.000	0.000	0.000
21	E	25	ASP	-1	-0.872	-0.908	14.712	-0.394	-0.394	0.000	0.000	0.000	0.000
22	E	26	GLY	0	-0.039	-0.018	16.534	0.022	0.022	0.000	0.000	0.000	0.000
23	E	27	ARG	1	0.744	0.855	14.545	0.476	0.476	0.000	0.000	0.000	0.000
24	E	28	GLY	0	0.063	0.036	19.581	-0.012	-0.012	0.000	0.000	0.000	0.000
25	E	29	CYS	0	-0.003	0.010	20.120	-0.026	-0.026	0.000	0.000	0.000	0.000
26	E	30	GLU	-1	-0.785	-0.874	19.931	-0.251	-0.251	0.000	0.000	0.000	0.000
27	E	31	ASP	-1	-0.850	-0.916	20.188	-0.233	-0.233	0.000	0.000	0.000	0.000
28	E	32	TYR	0	-0.006	-0.020	19.618	-0.034	-0.034	0.000	0.000	0.000	0.000
29	E	33	ARG	1	0.770	0.840	13.866	0.497	0.497	0.000	0.000	0.000	0.000
30	E	34	CYS	0	-0.042	-0.033	20.983	0.008	0.008	0.000	0.000	0.000	0.000
31	E	35	VAL	0	0.010	0.026	21.122	-0.011	-0.011	0.000	0.000	0.000	0.000
32	E	36	GLU	-1	-0.908	-0.967	23.510	-0.170	-0.170	0.000	0.000	0.000	0.000
33	E	37	VAL	0	-0.025	-0.021	25.431	-0.012	-0.012	0.000	0.000	0.000	0.000
34	E	38	GLU	-1	-0.943	-0.933	28.049	-0.107	-0.107	0.000	0.000	0.000	0.000
35	E	39	THR	0	-0.038	-0.050	30.302	-0.003	-0.003	0.000	0.000	0.000	0.000
36	E	40	ASP	-1	-0.892	-0.987	32.813	-0.086	-0.086	0.000	0.000	0.000	0.000
37	E	41	VAL	0	-0.025	-0.015	29.814	0.002	0.002	0.000	0.000	0.000	0.000
38	E	42	VAL	0	0.032	0.029	30.506	0.003	0.003	0.000	0.000	0.000	0.000
39	E	43	SER	0	-0.020	0.005	33.229	0.001	0.001	0.000	0.000	0.000	0.000
40	E	44	ASN	0	-0.131	-0.099	35.275	0.007	0.007	0.000	0.000	0.000	0.000
41	E	45	THR	0	-0.002	-0.001	34.639	0.002	0.002	0.000	0.000	0.000	0.000
42	E	46	SER	0	-0.052	-0.055	37.001	-0.001	-0.001	0.000	0.000	0.000	0.000
43	E	47	GLY	0	0.091	0.043	34.515	-0.001	-0.001	0.000	0.000	0.000	0.000
44	E	48	SER	0	0.020	0.002	31.524	-0.001	-0.001	0.000	0.000	0.000	0.000
45	E	49	ALA	0	-0.013	0.024	28.715	0.002	0.002	0.000	0.000	0.000	0.000
46	E	50	ARG	1	0.869	0.931	22.535	0.143	0.143	0.000	0.000	0.000	0.000
47	E	51	VAL	0	-0.027	0.001	22.637	0.004	0.004	0.000	0.000	0.000	0.000
48	E	52	LYS	1	0.839	0.929	17.354	0.241	0.241	0.000	0.000	0.000	0.000
49	E	53	LEU	0	0.004	-0.013	17.761	0.008	0.008	0.000	0.000	0.000	0.000
50	E	54	GLY	0	0.015	0.003	15.967	-0.041	-0.041	0.000	0.000	0.000	0.000
51	E	55	HIS	0	0.021	0.007	12.501	-0.003	-0.003	0.000	0.000	0.000	0.000
52	E	56	THR	0	-0.086	-0.028	14.611	-0.006	-0.006	0.000	0.000	0.000	0.000
53	E	57	ASP	-1	-0.762	-0.857	16.390	-0.172	-0.172	0.000	0.000	0.000	0.000
54	E	58	ILE	0	-0.024	0.015	18.925	-0.007	-0.007	0.000	0.000	0.000	0.000
55	E	59	LEU	0	-0.018	-0.021	21.849	0.014	0.014	0.000	0.000	0.000	0.000
56	E	60	VAL	0	-0.020	-0.013	25.421	-0.003	-0.003	0.000	0.000	0.000	0.000
57	E	61	GLY	0	0.009	0.023	28.124	0.006	0.006	0.000	0.000	0.000	0.000
58	E	62	VAL	0	0.033	0.021	31.548	-0.003	-0.003	0.000	0.000	0.000	0.000
59	E	63	LYS	1	0.868	0.965	34.729	0.068	0.068	0.000	0.000	0.000	0.000
60	E	64	ALA	0	0.019	0.018	38.001	-0.002	-0.002	0.000	0.000	0.000	0.000
61	E	65	GLU	-1	-0.850	-0.916	40.545	-0.056	-0.056	0.000	0.000	0.000	0.000
62	E	66	MET	0	0.021	0.011	43.060	-0.001	-0.001	0.000	0.000	0.000	0.000
63	E	67	GLY	0	0.028	0.005	45.546	-0.001	-0.001	0.000	0.000	0.000	0.000
64	E	68	THR	0	0.014	0.002	46.080	-0.002	-0.002	0.000	0.000	0.000	0.000
65	E	69	PRO	0	0.009	0.029	43.483	-0.001	-0.001	0.000	0.000	0.000	0.000
66	E	70	LYS	1	0.854	0.922	37.486	0.074	0.074	0.000	0.000	0.000	0.000
67	E	71	LEU	0	-0.021	-0.006	44.424	0.002	0.002	0.000	0.000	0.000	0.000
68	E	72	GLU	-1	-0.894	-0.961	45.356	-0.047	-0.047	0.000	0.000	0.000	0.000
69	E	73	LYS	1	0.756	0.865	42.173	0.069	0.069	0.000	0.000	0.000	0.000
70	E	74	PRO	0	0.035	0.030	45.967	-0.002	-0.002	0.000	0.000	0.000	0.000
71	E	75	ASN	0	-0.027	-0.021	48.159	0.001	0.001	0.000	0.000	0.000	0.000
72	E	76	GLU	-1	-0.846	-0.933	43.636	-0.067	-0.067	0.000	0.000	0.000	0.000
73	E	77	GLY	0	0.162	0.074	43.239	0.002	0.002	0.000	0.000	0.000	0.000
74	E	78	TYR	0	-0.067	-0.039	37.662	-0.003	-0.003	0.000	0.000	0.000	0.000
75	E	79	LEU	0	0.001	-0.014	34.439	0.001	0.001	0.000	0.000	0.000	0.000
76	E	80	GLU	-1	-0.817	-0.895	33.660	-0.097	-0.097	0.000	0.000	0.000	0.000
77	E	81	PHE	0	0.002	0.005	28.652	-0.001	-0.001	0.000	0.000	0.000	0.000
78	E	82	PHE	0	-0.008	0.011	28.357	0.000	0.000	0.000	0.000	0.000	0.000
79	E	83	VAL	0	-0.020	-0.018	22.141	-0.005	-0.005	0.000	0.000	0.000	0.000
80	E	84	ASP	-1	-0.884	-0.946	22.506	-0.140	-0.140	0.000	0.000	0.000	0.000
81	E	85	CYS	0	-0.058	0.003	16.604	-0.035	-0.035	0.000	0.000	0.000	0.000
82	E	86	SER	0	0.075	0.043	18.106	0.026	0.026	0.000	0.000	0.000	0.000
83	E	87	ALA	0	-0.004	0.011	16.439	-0.022	-0.022	0.000	0.000	0.000	0.000
84	E	88	SER	0	-0.022	-0.026	15.338	0.013	0.013	0.000	0.000	0.000	0.000
85	E	89	ALA	0	-0.050	-0.026	15.107	-0.009	-0.009	0.000	0.000	0.000	0.000
86	E	90	THR	0	-0.054	-0.033	11.550	-0.061	-0.061	0.000	0.000	0.000	0.000
87	E	91	PRO	0	-0.037	-0.003	8.373	0.034	0.034	0.000	0.000	0.000	0.000
88	E	92	GLU	-1	-0.946	-0.971	6.311	-0.385	-0.385	0.000	0.000	0.000	0.000
89	E	93	PHE	0	-0.045	-0.024	9.981	0.071	0.071	0.000	0.000	0.000	0.000
90	E	94	GLU	-1	-0.859	-0.927	13.241	-0.011	-0.011	0.000	0.000	0.000	0.000
91	E	95	GLY	0	-0.045	-0.015	15.958	-0.010	-0.010	0.000	0.000	0.000	0.000
92	E	96	ARG	1	0.886	0.937	18.562	0.037	0.037	0.000	0.000	0.000	0.000
93	E	97	GLY	0	0.028	-0.001	15.652	-0.002	-0.002	0.000	0.000	0.000	0.000
94	E	98	GLY	0	0.091	0.029	16.454	-0.034	-0.034	0.000	0.000	0.000	0.000
95	E	99	ASP	-1	-0.912	-0.966	18.549	-0.142	-0.142	0.000	0.000	0.000	0.000
96	E	100	ASP	-1	-0.852	-0.913	15.368	-0.348	-0.348	0.000	0.000	0.000	0.000
97	E	101	LEU	0	0.032	0.016	14.270	0.018	0.018	0.000	0.000	0.000	0.000
98	E	102	GLY	0	0.015	0.011	18.026	0.011	0.011	0.000	0.000	0.000	0.000
99	E	103	THR	0	-0.052	-0.039	20.791	0.026	0.026	0.000	0.000	0.000	0.000
100	E	104	GLU	-1	-0.968	-0.982	19.512	-0.293	-0.293	0.000	0.000	0.000	0.000
101	E	105	ILE	0	0.009	0.006	17.731	0.012	0.012	0.000	0.000	0.000	0.000
102	E	106	ALA	0	0.030	0.025	22.111	0.012	0.012	0.000	0.000	0.000	0.000
103	E	107	ASN	0	-0.057	-0.052	24.804	0.024	0.024	0.000	0.000	0.000	0.000
104	E	108	THR	0	-0.093	-0.049	22.384	0.015	0.015	0.000	0.000	0.000	0.000
105	E	109	LEU	0	0.016	0.000	24.951	0.008	0.008	0.000	0.000	0.000	0.000
106	E	110	TYR	0	-0.042	-0.019	26.967	0.012	0.012	0.000	0.000	0.000	0.000
107	E	111	ARG	1	0.918	0.948	28.982	0.126	0.126	0.000	0.000	0.000	0.000
108	E	112	ILE	0	-0.048	-0.030	26.252	0.011	0.011	0.000	0.000	0.000	0.000
109	E	113	PHE	0	0.106	0.020	28.963	0.009	0.009	0.000	0.000	0.000	0.000
110	E	114	ASN	0	-0.033	0.014	32.804	0.011	0.011	0.000	0.000	0.000	0.000
111	E	115	ASN	0	-0.042	-0.033	34.344	0.005	0.005	0.000	0.000	0.000	0.000
112	E	116	LYS	1	0.836	0.924	34.054	0.112	0.112	0.000	0.000	0.000	0.000
113	E	117	SER	0	-0.013	0.001	36.007	0.004	0.004	0.000	0.000	0.000	0.000
114	E	118	SER	0	-0.069	-0.023	36.296	0.003	0.003	0.000	0.000	0.000	0.000
115	E	119	VAL	0	0.033	0.005	36.893	-0.002	-0.002	0.000	0.000	0.000	0.000
116	E	120	ASP	-1	-0.819	-0.924	39.572	-0.074	-0.074	0.000	0.000	0.000	0.000
117	E	121	LEU	0	-0.043	-0.020	41.059	0.002	0.002	0.000	0.000	0.000	0.000
118	E	122	LYS	1	0.931	0.969	43.843	0.071	0.071	0.000	0.000	0.000	0.000
119	E	123	THR	0	-0.089	-0.032	44.480	0.003	0.003	0.000	0.000	0.000	0.000
120	E	124	LEU	0	0.011	-0.020	40.261	-0.002	-0.002	0.000	0.000	0.000	0.000
121	E	125	CYS	0	-0.022	0.006	44.842	0.000	0.000	0.000	0.000	0.000	0.000
122	E	126	ILE	0	0.011	0.025	47.345	0.002	0.002	0.000	0.000	0.000	0.000
123	E	127	SER	0	0.051	0.079	50.119	0.001	0.001	0.000	0.000	0.000	0.000
124	E	128	PRO	0	0.086	0.032	50.847	0.000	0.000	0.000	0.000	0.000	0.000
125	E	129	ARG	1	0.873	0.898	50.680	0.042	0.042	0.000	0.000	0.000	0.000
126	E	130	GLU	-1	-0.971	-0.967	51.771	-0.036	-0.036	0.000	0.000	0.000	0.000
127	E	131	HIS	0	-0.029	-0.021	49.363	-0.002	-0.002	0.000	0.000	0.000	0.000
128	E	132	CYS	0	-0.122	-0.045	45.450	0.000	0.000	0.000	0.000	0.000	0.000
129	E	133	TRP	0	0.058	0.035	41.889	0.001	0.001	0.000	0.000	0.000	0.000
130	E	134	VAL	0	-0.035	-0.022	38.604	-0.002	-0.002	0.000	0.000	0.000	0.000
131	E	135	LEU	0	0.017	-0.019	37.032	0.002	0.002	0.000	0.000	0.000	0.000
132	E	136	TYR	0	-0.050	-0.020	33.694	-0.002	-0.002	0.000	0.000	0.000	0.000
133	E	137	VAL	0	-0.020	-0.011	29.467	0.000	0.000	0.000	0.000	0.000	0.000
134	E	138	ASP	-1	-0.879	-0.938	28.724	-0.109	-0.109	0.000	0.000	0.000	0.000
135	E	139	VAL	0	-0.034	-0.036	22.563	-0.006	-0.006	0.000	0.000	0.000	0.000
136	E	140	LEU	0	0.036	0.032	21.770	0.007	0.007	0.000	0.000	0.000	0.000
137	E	141	LEU	0	-0.003	-0.017	17.087	-0.016	-0.016	0.000	0.000	0.000	0.000
138	E	142	LEU	0	-0.030	-0.049	18.497	0.008	0.008	0.000	0.000	0.000	0.000
139	E	143	GLU	-1	-0.824	-0.914	13.877	-0.230	-0.230	0.000	0.000	0.000	0.000
140	E	144	CYS	0	-0.015	0.002	10.538	-0.023	-0.023	0.000	0.000	0.000	0.000
141	E	145	GLY	0	-0.004	0.011	11.591	-0.048	-0.048	0.000	0.000	0.000	0.000
142	E	146	GLY	0	0.040	0.012	11.745	-0.019	-0.019	0.000	0.000	0.000	0.000
143	E	147	ASN	0	-0.030	-0.015	12.324	0.106	0.106	0.000	0.000	0.000	0.000
144	E	148	LEU	0	0.043	0.023	13.827	0.066	0.066	0.000	0.000	0.000	0.000
145	E	149	PHE	0	-0.005	-0.016	16.072	0.060	0.060	0.000	0.000	0.000	0.000
146	E	150	ASP	-1	-0.805	-0.882	18.076	-0.259	-0.259	0.000	0.000	0.000	0.000
147	E	151	ALA	0	0.039	0.032	19.317	0.035	0.035	0.000	0.000	0.000	0.000
148	E	152	ILE	0	0.032	0.011	19.155	0.032	0.032	0.000	0.000	0.000	0.000
149	E	153	SER	0	-0.024	-0.029	22.811	0.025	0.025	0.000	0.000	0.000	0.000
150	E	154	ILE	0	-0.030	-0.017	23.780	0.022	0.022	0.000	0.000	0.000	0.000
151	E	155	ALA	0	0.053	0.027	24.591	0.018	0.018	0.000	0.000	0.000	0.000
152	E	156	VAL	0	0.013	0.014	26.357	0.013	0.013	0.000	0.000	0.000	0.000
153	E	157	LYS	1	0.785	0.891	28.022	0.172	0.172	0.000	0.000	0.000	0.000
154	E	158	ALA	0	-0.075	-0.040	29.057	0.011	0.011	0.000	0.000	0.000	0.000
155	E	159	ALA	0	0.055	0.047	29.968	0.008	0.008	0.000	0.000	0.000	0.000
156	E	160	LEU	0	-0.007	-0.022	31.797	0.009	0.009	0.000	0.000	0.000	0.000
157	E	161	PHE	0	-0.041	-0.026	34.381	0.007	0.007	0.000	0.000	0.000	0.000
158	E	162	ASN	0	0.030	0.020	35.340	0.010	0.010	0.000	0.000	0.000	0.000
159	E	163	THR	0	0.001	0.015	36.493	0.002	0.002	0.000	0.000	0.000	0.000
160	E	164	ARG	1	0.789	0.872	38.140	0.073	0.073	0.000	0.000	0.000	0.000
161	E	165	ILE	0	-0.042	-0.011	40.985	0.002	0.002	0.000	0.000	0.000	0.000
162	E	166	PRO	0	0.046	0.023	42.837	0.001	0.001	0.000	0.000	0.000	0.000
163	E	167	ARG	1	0.833	0.914	45.843	0.044	0.044	0.000	0.000	0.000	0.000
164	E	168	VAL	0	0.005	0.004	47.809	0.002	0.002	0.000	0.000	0.000	0.000
165	E	169	ARG	1	0.754	0.852	50.494	0.041	0.041	0.000	0.000	0.000	0.000
166	E	170	VAL	0	0.021	0.018	51.940	0.000	0.000	0.000	0.000	0.000	0.000
167	E	171	LEU	0	-0.027	-0.019	54.929	0.000	0.000	0.000	0.000	0.000	0.000
168	E	172	GLU	-1	-0.873	-0.954	56.569	-0.036	-0.036	0.000	0.000	0.000	0.000
169	E	173	ASP	-1	-0.951	-0.979	59.843	-0.029	-0.029	0.000	0.000	0.000	0.000
170	E	174	GLU	-1	-0.975	-0.973	63.104	-0.026	-0.026	0.000	0.000	0.000	0.000
171	E	175	GLU	-1	-1.002	-1.012	64.472	-0.024	-0.024	0.000	0.000	0.000	0.000
172	E	176	GLY	0	0.086	0.054	62.478	0.000	0.000	0.000	0.000	0.000	0.000
173	E	177	SER	0	-0.073	-0.024	61.767	0.000	0.000	0.000	0.000	0.000	0.000
174	E	178	LYS	1	0.698	0.782	54.729	0.032	0.032	0.000	0.000	0.000	0.000
175	E	179	ASP	-1	-0.816	-0.842	56.229	-0.033	-0.033	0.000	0.000	0.000	0.000
176	E	180	ILE	0	0.008	0.010	57.406	0.000	0.000	0.000	0.000	0.000	0.000
177	E	181	GLU	-1	-0.918	-0.963	50.838	-0.042	-0.042	0.000	0.000	0.000	0.000
178	E	182	LEU	0	-0.053	-0.026	53.929	0.001	0.001	0.000	0.000	0.000	0.000
179	E	183	SER	0	0.037	-0.003	49.132	-0.003	-0.003	0.000	0.000	0.000	0.000
180	E	184	ASP	-1	-0.828	-0.876	50.941	-0.039	-0.039	0.000	0.000	0.000	0.000
181	E	185	ASP	-1	-0.870	-0.932	48.030	-0.045	-0.045	0.000	0.000	0.000	0.000
182	E	186	PRO	0	-0.081	-0.039	48.115	-0.002	-0.002	0.000	0.000	0.000	0.000
183	E	187	TYR	0	-0.063	-0.040	50.071	-0.001	-0.001	0.000	0.000	0.000	0.000
184	E	188	ASP	-1	-0.789	-0.880	44.947	-0.060	-0.060	0.000	0.000	0.000	0.000
185	E	189	CYS	0	-0.037	-0.042	47.167	0.000	0.000	0.000	0.000	0.000	0.000
186	E	190	ILE	0	-0.048	0.002	47.387	-0.001	-0.001	0.000	0.000	0.000	0.000
187	E	191	ARG	1	0.853	0.914	40.149	0.077	0.077	0.000	0.000	0.000	0.000
188	E	192	LEU	0	-0.052	-0.017	40.369	0.001	0.001	0.000	0.000	0.000	0.000
189	E	193	SER	0	0.026	0.012	39.190	-0.003	-0.003	0.000	0.000	0.000	0.000
190	E	194	VAL	0	0.014	0.011	39.041	0.002	0.002	0.000	0.000	0.000	0.000
191	E	195	GLU	-1	-0.903	-0.956	37.165	-0.107	-0.107	0.000	0.000	0.000	0.000
192	E	196	ASN	0	0.006	-0.002	37.529	-0.007	-0.007	0.000	0.000	0.000	0.000
193	E	197	VAL	0	0.020	0.004	32.579	-0.003	-0.003	0.000	0.000	0.000	0.000
194	E	198	PRO	0	-0.052	0.010	31.135	-0.002	-0.002	0.000	0.000	0.000	0.000
195	E	199	CYS	0	-0.004	-0.023	27.991	-0.004	-0.004	0.000	0.000	0.000	0.000
196	E	200	ILE	0	0.006	0.002	22.860	0.009	0.009	0.000	0.000	0.000	0.000
197	E	201	VAL	0	-0.007	0.008	23.610	-0.004	-0.004	0.000	0.000	0.000	0.000
198	E	202	THR	0	0.012	0.002	18.848	0.020	0.020	0.000	0.000	0.000	0.000
199	E	203	LEU	0	0.014	-0.008	20.149	0.002	0.002	0.000	0.000	0.000	0.000
200	E	204	CYS	0	0.051	0.088	14.707	0.007	0.007	0.000	0.000	0.000	0.000
201	E	205	LYS	1	0.776	0.918	17.680	0.229	0.229	0.000	0.000	0.000	0.000
202	E	206	ILE	0	0.026	0.026	14.089	-0.042	-0.042	0.000	0.000	0.000	0.000
203	E	207	GLY	0	0.055	0.033	16.333	0.021	0.021	0.000	0.000	0.000	0.000
204	E	208	TYR	0	-0.059	-0.073	19.210	0.012	0.012	0.000	0.000	0.000	0.000
205	E	209	ARG	1	0.806	0.904	20.206	0.242	0.242	0.000	0.000	0.000	0.000
206	E	210	HIS	0	-0.027	-0.016	19.276	-0.042	-0.042	0.000	0.000	0.000	0.000
207	E	211	VAL	0	0.031	0.011	16.663	0.020	0.020	0.000	0.000	0.000	0.000
208	E	212	VAL	0	-0.024	-0.008	18.679	-0.011	-0.011	0.000	0.000	0.000	0.000
209	E	213	ASP	-1	-0.755	-0.874	16.836	-0.438	-0.438	0.000	0.000	0.000	0.000
210	E	214	ALA	0	0.004	-0.005	13.536	0.034	0.034	0.000	0.000	0.000	0.000
211	E	215	THR	0	-0.074	-0.055	9.603	-0.110	-0.110	0.000	0.000	0.000	0.000
212	E	216	LEU	0	0.108	0.048	6.999	-0.034	-0.034	0.000	0.000	0.000	0.000
213	E	217	GLN	0	-0.007	-0.017	5.080	-0.257	-0.257	0.000	0.000	0.000	0.000
214	E	218	GLU	-1	-0.701	-0.836	6.368	-0.659	-0.659	0.000	0.000	0.000	0.000
215	E	219	GLU	-1	-0.854	-0.921	9.849	-0.852	-0.852	0.000	0.000	0.000	0.000
216	E	220	ALA	0	-0.028	-0.018	6.295	0.134	0.134	0.000	0.000	0.000	0.000
217	E	221	CYS	0	-0.115	-0.026	8.249	0.306	0.306	0.000	0.000	0.000	0.000
218	E	222	SER	0	0.055	-0.012	11.111	0.179	0.179	0.000	0.000	0.000	0.000
219	E	223	LEU	0	-0.068	-0.035	12.893	-0.038	-0.038	0.000	0.000	0.000	0.000
220	E	224	ALA	0	-0.027	-0.036	15.443	0.023	0.023	0.000	0.000	0.000	0.000
221	E	225	SER	0	0.041	0.010	16.888	-0.023	-0.023	0.000	0.000	0.000	0.000
222	E	226	LEU	0	-0.065	-0.035	18.862	0.032	0.032	0.000	0.000	0.000	0.000
223	E	227	LEU	0	0.000	0.026	21.501	-0.012	-0.012	0.000	0.000	0.000	0.000
224	E	228	VAL	0	-0.013	-0.004	23.732	0.026	0.026	0.000	0.000	0.000	0.000
225	E	229	SER	0	0.097	0.017	26.333	-0.005	-0.005	0.000	0.000	0.000	0.000
226	E	230	VAL	0	-0.014	0.002	28.978	0.013	0.013	0.000	0.000	0.000	0.000
227	E	231	THR	0	-0.028	-0.005	31.660	-0.003	-0.003	0.000	0.000	0.000	0.000
228	E	232	SER	0	0.049	0.025	34.435	0.000	0.000	0.000	0.000	0.000	0.000
229	E	233	LYS	1	0.855	0.939	35.243	0.090	0.090	0.000	0.000	0.000	0.000
230	E	234	GLY	0	0.065	0.005	34.698	-0.007	-0.007	0.000	0.000	0.000	0.000
231	E	235	VAL	0	-0.054	-0.005	35.367	0.005	0.005	0.000	0.000	0.000	0.000
232	E	236	VAL	0	0.030	-0.002	31.396	-0.006	-0.006	0.000	0.000	0.000	0.000
233	E	237	THR	0	-0.016	0.003	30.774	0.010	0.010	0.000	0.000	0.000	0.000
234	E	238	CYS	0	-0.005	-0.007	28.202	0.001	0.001	0.000	0.000	0.000	0.000
235	E	239	MET	0	-0.011	0.041	26.874	-0.006	-0.006	0.000	0.000	0.000	0.000
236	E	240	ARG	1	0.964	0.962	21.609	0.242	0.242	0.000	0.000	0.000	0.000
237	E	241	LYS	1	0.941	0.992	21.543	0.205	0.205	0.000	0.000	0.000	0.000
238	E	242	VAL	0	-0.015	-0.030	17.982	0.021	0.021	0.000	0.000	0.000	0.000
239	E	243	GLY	0	0.073	0.019	17.302	-0.041	-0.041	0.000	0.000	0.000	0.000
240	E	244	LYS	1	0.930	0.987	11.147	0.632	0.632	0.000	0.000	0.000	0.000
241	E	245	GLY	0	0.021	0.016	17.857	0.036	0.036	0.000	0.000	0.000	0.000
242	E	246	SER	0	-0.061	-0.044	19.320	0.007	0.007	0.000	0.000	0.000	0.000
243	E	247	LEU	0	-0.011	0.001	22.334	-0.017	-0.017	0.000	0.000	0.000	0.000
244	E	248	ASP	-1	-0.790	-0.905	24.643	-0.146	-0.146	0.000	0.000	0.000	0.000
245	E	249	PRO	0	0.009	-0.009	28.158	-0.006	-0.006	0.000	0.000	0.000	0.000
246	E	250	GLU	-1	-0.956	-0.954	30.563	-0.107	-0.107	0.000	0.000	0.000	0.000
247	E	251	SER	0	0.055	-0.016	26.509	-0.007	-0.007	0.000	0.000	0.000	0.000
248	E	252	ILE	0	-0.046	-0.032	25.956	-0.015	-0.015	0.000	0.000	0.000	0.000
249	E	253	PHE	0	0.001	-0.014	28.710	-0.007	-0.007	0.000	0.000	0.000	0.000
250	E	254	GLU	-1	-0.756	-0.830	27.699	-0.162	-0.162	0.000	0.000	0.000	0.000
251	E	255	MET	0	-0.035	0.000	23.086	-0.005	-0.005	0.000	0.000	0.000	0.000
252	E	256	MET	0	-0.019	-0.015	26.707	0.000	0.000	0.000	0.000	0.000	0.000
253	E	257	GLU	-1	-0.819	-0.904	29.157	-0.128	-0.128	0.000	0.000	0.000	0.000
254	E	258	THR	0	-0.031	-0.016	25.117	0.003	0.003	0.000	0.000	0.000	0.000
255	E	259	GLY	0	0.040	0.033	27.534	-0.007	-0.007	0.000	0.000	0.000	0.000
256	E	260	LYS	1	0.789	0.881	28.488	0.126	0.126	0.000	0.000	0.000	0.000
257	E	261	ARG	1	0.683	0.808	26.702	0.192	0.192	0.000	0.000	0.000	0.000
258	E	262	VAL	0	0.044	0.012	24.916	0.008	0.008	0.000	0.000	0.000	0.000
259	E	263	GLY	0	0.056	0.039	27.157	-0.002	-0.002	0.000	0.000	0.000	0.000
260	E	264	LYS	1	0.849	0.905	28.146	0.123	0.123	0.000	0.000	0.000	0.000
261	E	265	VAL	0	0.024	0.023	28.671	0.009	0.009	0.000	0.000	0.000	0.000
262	E	266	LEU	0	0.059	0.026	24.850	0.012	0.012	0.000	0.000	0.000	0.000
263	E	267	HIS	0	0.092	0.076	28.703	-0.004	-0.004	0.000	0.000	0.000	0.000
264	E	268	ALA	0	-0.043	-0.036	29.795	0.010	0.010	0.000	0.000	0.000	0.000
265	E	269	SER	0	-0.055	-0.035	29.981	0.005	0.005	0.000	0.000	0.000	0.000
266	E	270	LEU	0	0.064	0.038	26.176	0.008	0.008	0.000	0.000	0.000	0.000
267	E	271	GLN	0	-0.047	-0.023	30.881	0.002	0.002	0.000	0.000	0.000	0.000
268	E	272	SER	0	-0.025	-0.015	33.411	0.009	0.009	0.000	0.000	0.000	0.000
269	E	273	VAL	0	-0.023	-0.028	31.128	0.008	0.008	0.000	0.000	0.000	0.000
270	E	274	VAL	0	0.109	0.076	33.446	0.003	0.003	0.000	0.000	0.000	0.000
271	E	275	HIS	0	-0.018	-0.025	35.365	0.009	0.009	0.000	0.000	0.000	0.000
272	E	276	LYS	1	0.825	0.951	34.021	0.117	0.117	0.000	0.000	0.000	0.000
273	E	277	GLU	-1	-0.805	-0.913	33.428	-0.107	-0.107	0.000	0.000	0.000	0.000
274	E	278	GLU	-1	-0.801	-0.874	36.976	-0.074	-0.074	0.000	0.000	0.000	0.000
275	E	279	SER	0	-0.096	-0.046	40.168	0.005	0.005	0.000	0.000	0.000	0.000
276	E	280	LEU	0	-0.071	-0.033	38.460	0.005	0.005	0.000	0.000	0.000	0.000
277	E	281	GLY	0	0.003	-0.043	41.038	0.001	0.001	0.000	0.000	0.000	0.000
278	E	282	PRO	0	0.030	0.037	41.876	-0.001	-0.001	0.000	0.000	0.000	0.000
279	E	283	LYS	1	0.965	0.967	44.501	0.048	0.048	0.000	0.000	0.000	0.000
280	E	284	ARG	1	0.923	0.995	38.217	0.066	0.066	0.000	0.000	0.000	0.000
281	E	285	GLN	0	0.023	0.022	37.379	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:5:THR)