FMO DATABASE

FMODB ID: 63Q1Z

Calculation Name: 2GLT-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GLT

Chain ID: A

ChEMBL ID:

UniProt ID: P04425

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	302
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4411782.7792
FMO2-HF: Nuclear repulsion	4291241.207075
FMO2-HF: Total energy	-120541.572125
FMO2-MP2: Total energy	-120889.474643

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.
-225.271	-216.485	2.734	-4.217	-7.305	-0.046

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 : 1 / q_Mulliken : 0.790 / q_NPA : 0.893

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LYS	1	0.953	0.988	2.464	45.855	49.739	1.306	-2.135	-3.055	-0.025
4	A	4	LEU	0	0.008	0.006	4.682	4.336	4.442	0.000	-0.013	-0.093	0.000
5	A	5	GLY	0	0.038	0.009	7.454	0.475	0.475	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.067	-0.041	10.630	0.624	0.624	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.009	0.012	13.808	0.422	0.422	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.025	-0.012	15.817	0.459	0.459	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.786	-0.903	19.712	-11.804	-11.804	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.029	-0.021	21.449	-0.386	-0.386	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.075	0.028	16.655	0.322	0.322	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.045	-0.026	20.755	0.141	0.141	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.017	-0.010	23.538	0.691	0.691	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.008	0.040	20.598	0.370	0.370	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.008	-0.011	24.429	0.154	0.154	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.110	0.054	21.049	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.831	0.920	22.849	10.037	10.037	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.890	0.931	24.970	10.570	10.570	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.828	-0.901	20.701	-13.802	-13.802	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.031	0.009	20.832	-0.385	-0.385	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.072	0.046	17.549	-0.729	-0.729	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.002	0.000	16.096	-1.142	-1.142	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.029	-0.022	16.068	-0.790	-0.790	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.007	0.011	14.234	-0.796	-0.796	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.040	0.022	11.549	-1.596	-1.596	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.054	-0.020	11.285	-1.542	-1.542	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.768	-0.876	11.963	-22.444	-22.444	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.035	0.019	8.048	-1.542	-1.542	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.002	-0.012	7.455	-3.889	-3.889	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.780	0.899	7.931	19.841	19.841	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.731	0.862	7.080	25.289	25.289	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.028	-0.005	4.937	-3.419	-3.419	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.094	-0.075	2.726	-16.189	-13.387	0.667	-1.461	-2.009	-0.015
34	A	34	GLU	-1	-0.943	-0.966	2.620	-40.271	-38.379	0.759	-0.596	-2.056	-0.006
35	A	35	LEU	0	-0.007	-0.010	4.185	2.284	2.386	0.002	-0.012	-0.092	0.000
36	A	36	HIS	0	-0.004	-0.004	6.829	4.183	4.183	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.049	-0.059	10.293	0.715	0.715	0.000	0.000	0.000	0.000
38	A	38	MET	0	0.012	0.013	13.153	0.353	0.353	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.808	-0.878	16.748	-13.022	-13.022	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.009	-0.027	20.398	-0.291	-0.291	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.013	0.000	22.753	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.835	-0.901	19.116	-14.450	-14.450	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.027	-0.011	18.138	-0.584	-0.584	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.072	-0.046	20.796	1.025	1.025	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.009	-0.006	22.257	-0.520	-0.520	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.012	0.003	23.129	0.693	0.693	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.014	-0.027	25.148	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.021	0.022	26.090	-0.110	-0.110	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.926	-0.965	19.414	-16.090	-16.090	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.030	0.041	19.300	0.441	0.441	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.839	0.906	17.835	15.272	15.272	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.018	0.007	16.261	0.639	0.639	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.024	0.004	16.769	-0.824	-0.824	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.026	-0.023	11.822	0.311	0.311	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.980	1.001	13.819	15.875	15.875	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.013	0.018	7.477	-0.229	-0.229	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.043	-0.014	9.910	1.871	1.871	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.021	0.009	9.592	-0.588	-0.588	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.045	0.023	11.635	1.604	1.604	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.919	0.952	14.099	14.298	14.298	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.047	0.012	16.746	0.142	0.142	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.021	-0.021	19.884	0.800	0.800	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.019	-0.026	22.320	-0.187	-0.187	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.933	-0.943	24.725	-10.052	-10.052	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.960	-0.992	19.169	-14.093	-14.093	0.000	0.000	0.000	0.000
66	A	66	TRP	0	-0.045	-0.008	19.405	-0.431	-0.431	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.011	-0.016	16.137	-0.935	-0.935	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.027	0.024	14.447	0.692	0.692	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.030	-0.020	13.822	-1.020	-1.020	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.026	-0.033	9.456	0.723	0.723	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.000	0.002	11.604	-0.480	-0.480	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.956	-0.965	12.567	-14.897	-14.897	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.067	-0.053	10.827	-0.217	-0.217	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.810	-0.883	14.737	-15.376	-15.376	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.031	-0.003	10.625	-0.180	-0.180	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.016	-0.017	14.393	1.105	1.105	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.044	-0.004	13.792	-1.508	-1.508	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.012	0.004	13.217	-1.002	-1.002	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.921	-0.950	10.159	-25.469	-25.469	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.117	-0.060	8.316	-4.190	-4.190	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.821	-0.888	5.494	-49.505	-49.505	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.022	-0.024	8.474	3.232	3.232	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.011	0.009	10.156	-0.872	-0.872	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.017	-0.001	12.503	1.334	1.334	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.012	0.002	14.922	0.078	0.078	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.847	0.890	17.020	15.096	15.096	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.872	0.954	19.690	12.043	12.043	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.889	-0.946	22.526	-11.732	-11.732	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.056	-0.028	25.777	0.215	0.215	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.035	-0.028	29.067	0.162	0.162	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.019	0.029	27.004	-0.217	-0.217	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.849	-0.940	30.555	-9.618	-9.618	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.013	-0.009	31.179	-0.153	-0.153	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.898	-0.956	29.066	-10.313	-10.313	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.023	0.002	24.114	-0.516	-0.516	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.036	-0.027	26.547	-0.380	-0.380	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.025	-0.024	27.838	-0.105	-0.105	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.019	0.011	23.056	-0.293	-0.293	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.009	0.010	22.815	-0.734	-0.734	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.000	-0.009	23.738	-0.171	-0.171	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.015	-0.001	20.670	-0.235	-0.235	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.021	-0.004	17.668	-0.631	-0.631	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.814	-0.901	19.437	-12.773	-12.773	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.787	0.899	21.859	12.935	12.935	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.037	-0.023	16.147	-0.241	-0.241	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.853	-0.925	16.829	-15.723	-15.723	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.907	-0.950	18.193	-13.292	-13.292	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.836	0.916	16.691	15.738	15.738	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.013	0.011	14.282	-0.896	-0.896	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.007	0.018	12.095	-0.312	-0.312	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.023	0.010	12.914	1.840	1.840	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.006	-0.008	13.896	-0.699	-0.699	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.028	0.011	14.813	0.799	0.799	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.022	-0.040	17.270	-0.686	-0.686	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.928	0.952	20.268	14.073	14.073	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.059	0.020	20.486	0.724	0.724	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.031	-0.018	23.422	0.343	0.343	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.015	-0.043	25.059	0.614	0.614	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.036	-0.002	22.205	0.380	0.380	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.769	0.885	26.474	11.792	11.792	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.950	-0.964	29.433	-10.034	-10.034	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.116	-0.044	29.049	0.310	0.310	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.061	0.036	30.326	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.742	-0.900	28.835	-10.596	-10.596	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.865	0.930	32.486	8.527	8.527	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.008	-0.030	36.343	0.177	0.177	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.030	0.023	30.708	0.124	0.124	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.007	-0.011	35.295	0.096	0.096	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.005	0.004	37.392	0.165	0.165	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.047	-0.019	36.355	0.156	0.156	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.020	-0.019	33.320	-0.066	-0.066	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.062	0.031	38.990	0.060	0.060	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.918	-0.941	41.465	-7.590	-7.590	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.043	-0.022	37.291	0.049	0.049	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.033	0.030	39.169	-0.074	-0.074	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.060	-0.031	41.672	0.196	0.196	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.879	-0.928	44.919	-6.388	-6.388	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.028	-0.009	42.552	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.056	-0.008	45.848	0.050	0.050	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.054	0.019	42.471	-0.061	-0.061	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.023	-0.023	45.640	0.112	0.112	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.953	0.986	45.027	6.735	6.735	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.012	0.007	49.758	0.179	0.179	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.958	0.979	53.224	5.683	5.683	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.003	0.000	55.151	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.016	-0.012	53.077	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.024	0.011	49.437	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.937	0.964	53.352	5.171	5.171	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.060	0.034	56.682	0.039	0.039	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.014	49.021	0.032	0.032	0.000	0.000	0.000	0.000
151	A	151	TRP	0	-0.023	-0.025	54.372	0.016	0.016	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.948	-0.974	55.446	-5.172	-5.172	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.859	0.955	53.422	5.975	5.975	0.000	0.000	0.000	0.000
154	A	154	HIS	0	0.003	-0.010	52.559	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.016	0.031	54.968	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.841	-0.931	52.408	-6.044	-6.044	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.020	0.001	50.027	-0.105	-0.105	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.008	0.001	43.974	0.029	0.029	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.009	-0.006	46.583	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.960	0.985	39.442	7.771	7.771	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.043	0.012	40.404	0.060	0.060	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.017	-0.027	38.969	-0.112	-0.112	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.838	-0.917	36.972	-8.118	-8.118	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.030	0.023	34.715	-0.203	-0.203	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.049	-0.003	33.962	0.269	0.269	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.051	0.031	32.969	-0.192	-0.192	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.006	0.002	34.014	-0.063	-0.063	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.020	-0.009	36.699	0.095	0.095	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.003	0.001	38.466	0.186	0.186	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.071	-0.032	41.115	0.101	0.101	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.058	0.022	43.826	0.104	0.104	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.778	0.859	47.596	6.181	6.181	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.005	0.014	49.690	0.098	0.098	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.967	0.991	52.934	5.729	5.729	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.917	-0.973	55.243	-5.142	-5.142	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.006	0.004	59.014	0.012	0.012	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.920	-0.953	55.112	-5.745	-5.745	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.043	-0.031	58.045	0.031	0.031	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.009	-0.001	55.088	0.077	0.077	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.010	0.023	54.226	-0.072	-0.072	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.000	-0.010	54.611	-0.078	-0.078	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.081	0.032	54.819	-0.060	-0.060	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.021	0.024	49.601	-0.097	-0.097	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.028	0.009	50.267	-0.132	-0.132	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.907	-0.936	51.015	-5.881	-5.881	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.023	0.003	48.118	-0.035	-0.035	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.032	-0.027	45.002	-0.120	-0.120	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.067	-0.052	46.147	-0.097	-0.097	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.905	-0.964	45.050	-6.968	-6.968	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.031	-0.002	49.253	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.018	0.023	51.428	0.085	0.085	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.089	-0.065	48.695	-0.064	-0.064	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.875	0.949	40.539	7.314	7.314	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.035	-0.032	43.079	0.117	0.117	0.000	0.000	0.000	0.000
195	A	195	CYS	0	0.000	0.019	43.900	-0.064	-0.064	0.000	0.000	0.000	0.000
196	A	196	MET	0	0.029	0.012	39.979	0.014	0.014	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.009	-0.002	44.505	0.050	0.050	0.000	0.000	0.000	0.000
198	A	198	GLN	0	0.039	0.010	40.965	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.023	0.023	46.480	0.030	0.030	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.001	-0.016	47.009	-0.205	-0.205	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.025	0.024	43.048	0.120	0.120	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.003	-0.016	46.229	-0.095	-0.095	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.070	0.023	45.088	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.015	0.012	41.727	-0.101	-0.101	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.821	0.902	42.966	6.645	6.645	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.878	-0.921	43.169	-6.916	-6.916	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.038	-0.026	39.773	-0.156	-0.156	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.951	-0.978	36.864	-8.389	-8.389	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.775	0.878	34.880	8.056	8.056	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.969	0.983	29.786	9.820	9.820	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.018	0.003	29.860	-0.143	-0.143	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.009	0.010	23.705	-0.146	-0.146	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.027	-0.016	25.386	0.194	0.194	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.019	0.002	19.017	-0.320	-0.320	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.791	-0.909	19.854	-15.163	-15.163	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.045	-0.008	22.004	0.195	0.195	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.883	-0.940	23.502	-11.175	-11.175	0.000	0.000	0.000	0.000
218	A	218	PRO	0	-0.077	-0.038	24.761	-0.286	-0.286	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.035	0.035	23.467	-0.156	-0.156	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.033	-0.031	25.816	0.400	0.400	0.000	0.000	0.000	0.000
221	A	221	TYR	0	0.006	0.009	27.518	0.349	0.349	0.000	0.000	0.000	0.000
222	A	222	CYS	0	0.013	0.015	28.527	-0.296	-0.296	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.017	-0.002	30.549	0.120	0.120	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.008	-0.007	32.267	0.021	0.021	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.899	0.944	29.400	9.870	9.870	0.000	0.000	0.000	0.000
226	A	226	NME	0	-0.007	0.011	36.551	0.188	0.188	0.000	0.000	0.000	0.000
227	A	241	ACE	0	0.005	-0.013	38.721	0.058	0.058	0.000	0.000	0.000	0.000
228	A	242	GLY	0	-0.035	-0.031	34.955	-0.204	-0.204	0.000	0.000	0.000	0.000
229	A	243	GLU	-1	-0.937	-0.951	35.792	-7.936	-7.936	0.000	0.000	0.000	0.000
230	A	244	PRO	0	0.008	0.000	31.099	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	245	ARG	1	0.897	0.970	33.134	8.304	8.304	0.000	0.000	0.000	0.000
232	A	246	PRO	0	-0.005	-0.019	32.687	-0.283	-0.283	0.000	0.000	0.000	0.000
233	A	247	LEU	0	-0.020	0.009	30.714	0.231	0.231	0.000	0.000	0.000	0.000
234	A	248	THR	0	-0.041	-0.026	34.243	0.191	0.191	0.000	0.000	0.000	0.000
235	A	249	GLU	-1	-0.899	-0.960	36.871	-7.595	-7.595	0.000	0.000	0.000	0.000
236	A	250	SER	0	0.009	-0.008	38.470	-0.028	-0.028	0.000	0.000	0.000	0.000
237	A	251	ASP	-1	-0.789	-0.872	34.392	-8.662	-8.662	0.000	0.000	0.000	0.000
238	A	252	TRP	0	0.028	0.003	29.711	-0.295	-0.295	0.000	0.000	0.000	0.000
239	A	253	LYS	1	0.911	0.966	34.426	7.597	7.597	0.000	0.000	0.000	0.000
240	A	254	ILE	0	0.024	0.007	34.922	-0.082	-0.082	0.000	0.000	0.000	0.000
241	A	255	ALA	0	0.019	0.011	30.605	-0.136	-0.136	0.000	0.000	0.000	0.000
242	A	256	ARG	1	0.841	0.913	28.274	10.402	10.402	0.000	0.000	0.000	0.000
243	A	257	GLN	0	-0.063	-0.032	32.626	0.078	0.078	0.000	0.000	0.000	0.000
244	A	258	ILE	0	0.011	0.004	31.131	-0.063	-0.063	0.000	0.000	0.000	0.000
245	A	259	GLY	0	0.035	0.032	28.704	-0.270	-0.270	0.000	0.000	0.000	0.000
246	A	260	PRO	0	0.005	-0.024	27.845	-0.472	-0.472	0.000	0.000	0.000	0.000
247	A	261	THR	0	0.033	0.038	28.771	-0.106	-0.106	0.000	0.000	0.000	0.000
248	A	262	LEU	0	-0.032	-0.025	26.352	-0.218	-0.218	0.000	0.000	0.000	0.000
249	A	263	LYS	1	0.982	0.995	22.509	13.057	13.057	0.000	0.000	0.000	0.000
250	A	264	GLU	-1	-0.988	-0.991	23.971	-11.050	-11.050	0.000	0.000	0.000	0.000
251	A	265	LYS	1	0.940	0.984	26.268	10.608	10.608	0.000	0.000	0.000	0.000
252	A	266	GLY	0	0.010	0.030	22.178	-0.158	-0.158	0.000	0.000	0.000	0.000
253	A	267	LEU	0	-0.054	-0.021	21.630	-0.479	-0.479	0.000	0.000	0.000	0.000
254	A	268	ILE	0	0.034	0.022	17.202	0.250	0.250	0.000	0.000	0.000	0.000
255	A	269	PHE	0	0.000	-0.002	19.270	-0.083	-0.083	0.000	0.000	0.000	0.000
256	A	270	VAL	0	-0.022	-0.004	21.297	0.242	0.242	0.000	0.000	0.000	0.000
257	A	271	GLY	0	0.015	0.001	25.014	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	272	LEU	0	-0.041	-0.018	27.582	0.255	0.255	0.000	0.000	0.000	0.000
259	A	273	ASP	-1	-0.816	-0.905	31.186	-9.375	-9.375	0.000	0.000	0.000	0.000
260	A	274	ILE	0	-0.027	-0.019	34.180	0.190	0.190	0.000	0.000	0.000	0.000
261	A	275	ILE	0	0.004	0.013	37.013	0.084	0.084	0.000	0.000	0.000	0.000
262	A	276	GLY	0	-0.009	-0.007	40.408	0.141	0.141	0.000	0.000	0.000	0.000
263	A	277	ASP	-1	-0.897	-0.957	40.575	-7.340	-7.340	0.000	0.000	0.000	0.000
264	A	278	ARG	1	0.820	0.910	41.283	7.316	7.316	0.000	0.000	0.000	0.000
265	A	279	LEU	0	0.028	0.019	34.102	-0.113	-0.113	0.000	0.000	0.000	0.000
266	A	280	THR	0	-0.085	-0.064	37.269	0.171	0.171	0.000	0.000	0.000	0.000
267	A	281	GLU	-1	-0.934	-0.977	33.679	-8.668	-8.668	0.000	0.000	0.000	0.000
268	A	282	ILE	0	-0.016	-0.009	29.498	-0.131	-0.131	0.000	0.000	0.000	0.000
269	A	283	ASN	0	-0.017	0.002	26.820	-0.328	-0.328	0.000	0.000	0.000	0.000
270	A	284	VAL	0	0.060	0.020	25.497	-0.366	-0.366	0.000	0.000	0.000	0.000
271	A	285	THR	0	-0.016	0.009	24.040	-0.571	-0.571	0.000	0.000	0.000	0.000
272	A	286	SER	0	0.024	0.015	22.535	-0.883	-0.883	0.000	0.000	0.000	0.000
273	A	287	PRO	0	-0.060	-0.009	22.696	0.414	0.414	0.000	0.000	0.000	0.000
274	A	288	THR	0	0.070	0.000	22.885	-0.669	-0.669	0.000	0.000	0.000	0.000
275	A	289	CYS	0	-0.084	-0.013	24.803	0.326	0.326	0.000	0.000	0.000	0.000
276	A	290	ILE	0	0.051	0.036	19.481	0.168	0.168	0.000	0.000	0.000	0.000
277	A	291	ARG	1	0.901	0.947	19.506	14.010	14.010	0.000	0.000	0.000	0.000
278	A	292	GLU	-1	-0.887	-0.965	24.438	-10.868	-10.868	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.004	0.009	26.049	0.319	0.319	0.000	0.000	0.000	0.000
280	A	294	GLU	-1	-0.854	-0.946	20.302	-14.663	-14.663	0.000	0.000	0.000	0.000
281	A	295	ALA	0	-0.069	-0.014	24.762	-0.063	-0.063	0.000	0.000	0.000	0.000
282	A	296	GLU	-1	-0.957	-0.968	27.231	-9.137	-9.137	0.000	0.000	0.000	0.000
283	A	297	PHE	0	-0.032	-0.023	27.921	0.296	0.296	0.000	0.000	0.000	0.000
284	A	298	PRO	0	-0.024	-0.004	25.391	-0.379	-0.379	0.000	0.000	0.000	0.000
285	A	299	VAL	0	-0.024	-0.015	22.789	-0.064	-0.064	0.000	0.000	0.000	0.000
286	A	300	SER	0	0.024	0.021	17.832	-0.374	-0.374	0.000	0.000	0.000	0.000
287	A	301	ILE	0	-0.003	-0.013	19.149	-0.324	-0.324	0.000	0.000	0.000	0.000
288	A	302	THR	0	0.003	-0.013	15.418	-0.585	-0.585	0.000	0.000	0.000	0.000
289	A	303	GLY	0	0.017	0.022	14.390	-1.323	-1.323	0.000	0.000	0.000	0.000
290	A	304	MET	0	0.024	0.000	15.049	-0.386	-0.386	0.000	0.000	0.000	0.000
291	A	305	LEU	0	-0.009	-0.005	15.183	-0.219	-0.219	0.000	0.000	0.000	0.000
292	A	306	MET	0	-0.025	-0.012	10.578	-0.987	-0.987	0.000	0.000	0.000	0.000
293	A	307	ASP	-1	-0.844	-0.910	11.679	-21.505	-21.505	0.000	0.000	0.000	0.000
294	A	308	ALA	0	-0.036	-0.010	13.779	-0.053	-0.053	0.000	0.000	0.000	0.000
295	A	309	ILE	0	-0.040	-0.036	10.455	0.028	0.028	0.000	0.000	0.000	0.000
296	A	310	GLU	-1	-0.784	-0.883	8.562	-30.945	-30.945	0.000	0.000	0.000	0.000
297	A	311	ALA	0	-0.027	-0.002	10.791	-0.030	-0.030	0.000	0.000	0.000	0.000
298	A	312	ARG	1	0.771	0.862	13.951	16.343	16.343	0.000	0.000	0.000	0.000
299	A	313	LEU	0	0.036	0.020	8.021	0.199	0.199	0.000	0.000	0.000	0.000
300	A	314	GLN	0	-0.107	-0.023	7.662	-2.281	-2.281	0.000	0.000	0.000	0.000
301	A	315	GLN	0	-0.088	-0.055	12.019	1.891	1.891	0.000	0.000	0.000	0.000
302	A	316	GLN	-1	-0.953	-0.957	14.266	-19.158	-19.158	0.000	0.000	0.000	0.000

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