FMO DATABASE

FMODB ID: 769NK

Calculation Name: 2GLT-A-Xray372

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: 2023-09-24

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

DOI:

Apendix: None

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	300
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4398283.975069
FMO2-HF: Nuclear repulsion	4277913.1007
FMO2-HF: Total energy	-120370.874369
FMO2-MP2: Total energy	-120718.264055

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.
-16.515	-8.058	2.969	-4.167	-7.259	-0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.014

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	0.956	0.987	2.463	-5.849	-1.712	1.402	-2.405	-3.134	-0.015
4	A	4	LEU	0	-0.004	-0.003	4.679	0.450	0.556	-0.001	-0.011	-0.095	0.000
5	A	5	GLY	0	0.036	0.009	7.453	0.087	0.087	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.071	-0.044	10.628	0.004	0.004	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.008	0.012	13.807	0.042	0.042	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.019	-0.011	15.817	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.792	-0.905	19.711	-0.278	-0.278	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.025	-0.019	21.449	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.076	0.029	16.654	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.045	-0.027	20.755	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.020	-0.012	23.540	0.031	0.031	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.010	0.041	20.599	0.017	0.017	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.003	-0.013	24.430	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.124	0.058	21.044	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.821	0.916	22.843	0.234	0.234	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.888	0.931	24.972	0.263	0.263	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.828	-0.901	20.702	-0.434	-0.434	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.030	0.008	20.835	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.071	0.045	17.549	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.001	0.001	16.097	-0.088	-0.088	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.024	-0.022	16.070	-0.063	-0.063	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.014	0.008	14.235	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.037	0.023	11.550	-0.131	-0.131	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.048	-0.019	11.287	-0.166	-0.166	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.776	-0.880	11.957	-0.860	-0.860	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.036	0.019	8.050	-0.071	-0.071	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.008	-0.010	7.458	-0.464	-0.464	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.772	0.896	7.927	0.543	0.543	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.727	0.858	7.079	1.025	1.025	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.025	-0.004	4.925	0.236	0.236	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.076	-0.062	2.722	-5.565	-3.215	0.727	-1.206	-1.871	-0.012
34	A	34	GLU	-1	-0.931	-0.957	2.604	-1.164	0.592	0.840	-0.532	-2.063	-0.003
35	A	35	LEU	0	-0.016	-0.016	4.185	0.360	0.468	0.001	-0.013	-0.096	0.000
36	A	36	HIS	0	-0.003	-0.004	6.829	0.199	0.199	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.056	-0.062	10.291	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	MET	0	0.013	0.013	13.150	0.077	0.077	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.811	-0.879	16.746	-0.347	-0.347	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.010	-0.027	20.396	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.017	-0.003	22.751	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.832	-0.900	19.113	-0.302	-0.302	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.025	-0.010	18.135	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.075	-0.047	20.796	0.033	0.033	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.005	-0.009	22.253	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.009	0.005	23.129	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.014	-0.027	24.972	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.020	0.022	25.813	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.928	-0.967	19.176	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.028	0.040	19.220	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.842	0.906	17.835	0.066	0.066	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.018	0.007	16.257	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.025	0.005	16.769	0.017	0.017	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.027	-0.023	11.822	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.980	1.000	13.824	0.423	0.423	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.020	0.022	7.480	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.049	-0.017	9.913	0.102	0.102	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.015	0.012	9.594	-0.099	-0.099	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.044	0.023	11.636	0.147	0.147	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.917	0.952	14.095	0.419	0.419	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.047	0.012	16.742	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.018	-0.020	19.879	0.051	0.051	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.019	-0.026	22.316	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.935	-0.945	24.725	-0.219	-0.219	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.961	-0.992	19.170	-0.401	-0.401	0.000	0.000	0.000	0.000
66	A	66	TRP	0	-0.045	-0.008	19.406	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.014	-0.017	16.138	-0.071	-0.071	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.029	0.025	14.449	0.055	0.055	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.031	-0.021	13.825	-0.077	-0.077	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.023	-0.032	9.459	0.054	0.054	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.001	0.003	11.607	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.957	-0.966	12.570	-0.314	-0.314	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.066	-0.052	10.832	0.105	0.105	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.812	-0.883	14.735	-0.167	-0.167	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.029	-0.001	10.625	0.052	0.052	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.020	-0.019	14.307	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.048	-0.002	13.792	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.020	-0.002	13.213	-0.080	-0.080	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.919	-0.950	10.112	0.076	0.076	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.102	-0.051	8.314	-0.108	-0.108	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.828	-0.890	5.236	-2.934	-2.934	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.028	-0.031	8.473	0.266	0.266	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.007	0.009	10.155	-0.105	-0.105	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.017	-0.001	12.504	0.097	0.097	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.011	0.001	14.922	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.846	0.890	17.020	0.475	0.475	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.878	0.957	19.690	0.282	0.282	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.892	-0.947	22.525	-0.298	-0.298	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.061	-0.031	25.776	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.031	-0.032	29.067	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.015	0.028	27.002	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.848	-0.939	30.554	-0.167	-0.167	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.012	-0.009	31.177	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.896	-0.956	29.064	-0.159	-0.159	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.023	0.002	24.113	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.038	-0.028	26.545	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.023	-0.023	27.835	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.020	0.011	23.054	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.006	0.009	22.813	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.002	-0.009	23.735	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.012	0.000	20.667	0.009	0.009	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.022	-0.003	17.666	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.815	-0.901	19.434	-0.170	-0.170	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.785	0.898	21.600	0.116	0.116	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.032	-0.019	16.065	0.025	0.025	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.855	-0.926	16.582	-0.252	-0.252	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.912	-0.954	17.997	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.842	0.920	16.483	0.099	0.099	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.003	0.002	14.122	0.029	0.029	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.001	0.022	12.092	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.002	0.001	12.743	0.084	0.084	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.001	-0.005	13.894	-0.084	-0.084	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.028	0.012	14.812	0.050	0.050	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.020	-0.038	17.269	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.924	0.949	20.267	0.207	0.207	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.062	0.021	20.484	0.020	0.020	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.033	-0.019	23.420	0.012	0.012	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.013	-0.044	25.058	0.019	0.019	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.033	-0.001	22.204	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.771	0.886	26.471	0.170	0.170	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.951	-0.965	29.432	-0.127	-0.127	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.112	-0.041	29.049	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.060	0.037	30.326	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.750	-0.904	28.835	-0.213	-0.213	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.864	0.944	32.486	0.145	0.145	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.009	-0.029	36.343	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.026	0.021	30.708	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.004	-0.010	35.295	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.006	0.003	37.392	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.049	-0.020	36.355	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.019	-0.018	33.321	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.061	0.030	38.991	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.918	-0.941	41.466	-0.082	-0.082	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.044	-0.022	37.296	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.031	0.028	39.171	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.056	-0.030	41.673	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.880	-0.929	44.920	-0.068	-0.068	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.029	-0.009	42.552	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.060	-0.009	45.848	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.059	0.020	42.470	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.027	-0.024	45.640	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.957	0.986	45.025	0.075	0.075	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.013	0.008	49.757	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.959	0.980	53.223	0.063	0.063	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.000	-0.002	55.150	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.019	-0.014	53.076	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.023	0.010	49.436	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.941	0.966	53.352	0.051	0.051	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.060	0.033	56.682	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.014	49.021	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	TRP	0	-0.025	-0.026	54.373	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.948	-0.974	55.446	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.862	0.955	53.422	0.060	0.060	0.000	0.000	0.000	0.000
154	A	154	HIS	0	0.009	-0.007	52.559	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.007	0.027	54.969	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.836	-0.929	52.409	-0.076	-0.076	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.020	0.001	50.027	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.012	-0.001	43.974	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.004	-0.004	46.583	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.959	0.986	39.441	0.120	0.120	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.038	0.011	40.404	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.011	-0.025	38.969	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.837	-0.916	36.971	-0.123	-0.123	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.041	0.037	34.810	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.055	-0.013	32.921	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.062	0.026	34.969	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.040	-0.026	35.408	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.002	0.010	37.030	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.022	-0.006	38.467	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.068	-0.034	41.116	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.058	0.022	43.826	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.781	0.860	47.597	0.081	0.081	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.006	0.014	49.690	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.969	0.992	52.935	0.071	0.071	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.920	-0.975	55.244	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.005	0.004	59.015	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.917	-0.953	55.113	-0.071	-0.071	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.045	-0.031	58.045	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.011	0.001	55.089	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.010	0.023	54.226	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.001	-0.011	54.611	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.080	0.032	54.819	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.022	0.025	49.601	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.027	0.009	50.266	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.909	-0.937	51.014	-0.065	-0.065	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.021	0.005	48.118	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.033	-0.027	45.003	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.066	-0.051	46.147	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.906	-0.965	45.049	-0.092	-0.092	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.031	-0.003	49.252	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.022	0.024	51.427	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.090	-0.066	48.694	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.874	0.950	40.538	0.100	0.100	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.034	-0.032	43.078	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	CYS	0	-0.004	0.017	43.899	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	MET	0	0.030	0.012	39.980	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.009	-0.001	44.504	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	GLN	0	0.038	0.011	40.966	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.022	0.021	46.481	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.002	-0.015	47.010	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.024	0.024	43.050	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.000	-0.015	46.231	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.069	0.023	45.089	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.019	0.014	41.729	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.818	0.901	42.968	0.092	0.092	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.878	-0.921	43.178	-0.093	-0.093	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.055	-0.033	39.773	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.943	-0.968	36.865	-0.142	-0.142	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.763	0.874	34.890	0.116	0.116	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.962	0.980	29.782	0.205	0.205	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.021	0.004	29.871	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.006	0.009	23.707	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.024	-0.016	25.388	0.016	0.016	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.022	0.004	19.028	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.792	-0.910	19.867	-0.256	-0.256	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.048	-0.010	22.018	0.024	0.024	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.881	-0.939	23.513	-0.129	-0.129	0.000	0.000	0.000	0.000
218	A	218	PRO	0	-0.078	-0.038	24.772	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.037	0.035	23.476	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.032	-0.030	25.823	0.011	0.011	0.000	0.000	0.000	0.000
221	A	221	TYR	0	0.007	0.008	27.523	0.014	0.014	0.000	0.000	0.000	0.000
222	A	222	CYS	0	0.020	0.018	28.535	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.008	-0.004	30.552	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.007	-0.001	32.276	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.927	0.954	29.407	0.217	0.217	0.000	0.000	0.000	0.000
226	A	242	GLY	0	-0.037	-0.040	34.954	0.001	0.001	0.000	0.000	0.000	0.000
227	A	243	GLU	-1	-0.937	-0.957	35.798	-0.125	-0.125	0.000	0.000	0.000	0.000
228	A	244	PRO	0	0.000	-0.004	31.105	0.001	0.001	0.000	0.000	0.000	0.000
229	A	245	ARG	1	0.903	0.972	33.140	0.136	0.136	0.000	0.000	0.000	0.000
230	A	246	PRO	0	0.005	-0.015	32.693	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	247	LEU	0	-0.027	0.006	30.725	0.004	0.004	0.000	0.000	0.000	0.000
232	A	248	THR	0	-0.043	-0.026	34.251	0.009	0.009	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.899	-0.960	36.880	-0.080	-0.080	0.000	0.000	0.000	0.000
234	A	250	SER	0	0.010	-0.008	38.480	0.002	0.002	0.000	0.000	0.000	0.000
235	A	251	ASP	-1	-0.791	-0.873	34.402	-0.130	-0.130	0.000	0.000	0.000	0.000
236	A	252	TRP	0	0.029	0.003	29.718	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	253	LYS	1	0.909	0.966	34.437	0.081	0.081	0.000	0.000	0.000	0.000
238	A	254	ILE	0	0.025	0.007	34.935	0.001	0.001	0.000	0.000	0.000	0.000
239	A	255	ALA	0	0.020	0.012	30.617	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	256	ARG	1	0.842	0.913	28.284	0.126	0.126	0.000	0.000	0.000	0.000
241	A	257	GLN	0	-0.064	-0.032	32.638	0.007	0.007	0.000	0.000	0.000	0.000
242	A	258	ILE	0	0.014	0.005	31.132	0.002	0.002	0.000	0.000	0.000	0.000
243	A	259	GLY	0	0.036	0.032	28.717	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	260	PRO	0	0.002	-0.025	27.829	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	261	THR	0	0.032	0.038	28.757	0.001	0.001	0.000	0.000	0.000	0.000
246	A	262	LEU	0	-0.032	-0.024	26.352	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	263	LYS	1	0.983	0.995	22.498	0.162	0.162	0.000	0.000	0.000	0.000
248	A	264	GLU	-1	-0.993	-0.994	23.959	-0.120	-0.120	0.000	0.000	0.000	0.000
249	A	265	LYS	1	0.942	0.986	26.258	0.144	0.144	0.000	0.000	0.000	0.000
250	A	266	GLY	0	0.006	0.027	22.178	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	267	LEU	0	-0.053	-0.021	21.630	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	268	ILE	0	0.035	0.021	17.203	0.015	0.015	0.000	0.000	0.000	0.000
253	A	269	PHE	0	-0.002	-0.002	19.270	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	270	VAL	0	-0.021	-0.003	21.298	0.005	0.005	0.000	0.000	0.000	0.000
255	A	271	GLY	0	0.015	0.002	25.015	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	272	LEU	0	-0.039	-0.018	27.584	0.012	0.012	0.000	0.000	0.000	0.000
257	A	273	ASP	-1	-0.815	-0.904	31.187	-0.181	-0.181	0.000	0.000	0.000	0.000
258	A	274	ILE	0	-0.031	-0.021	34.181	0.009	0.009	0.000	0.000	0.000	0.000
259	A	275	ILE	0	0.008	0.016	37.015	0.000	0.000	0.000	0.000	0.000	0.000
260	A	276	GLY	0	-0.004	-0.006	40.410	0.005	0.005	0.000	0.000	0.000	0.000
261	A	277	ASP	-1	-0.900	-0.959	40.586	-0.092	-0.092	0.000	0.000	0.000	0.000
262	A	278	ARG	1	0.821	0.910	41.285	0.091	0.091	0.000	0.000	0.000	0.000
263	A	279	LEU	0	0.027	0.019	34.103	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	280	THR	0	-0.082	-0.062	37.268	0.005	0.005	0.000	0.000	0.000	0.000
265	A	281	GLU	-1	-0.908	-0.970	33.679	-0.151	-0.151	0.000	0.000	0.000	0.000
266	A	282	ILE	0	-0.011	-0.006	29.498	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	283	ASN	0	-0.023	0.000	26.821	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	284	VAL	0	0.057	0.019	25.496	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	285	THR	0	-0.017	0.008	24.039	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	286	SER	0	0.029	0.017	22.536	-0.047	-0.047	0.000	0.000	0.000	0.000
271	A	287	PRO	0	-0.059	-0.009	22.696	0.013	0.013	0.000	0.000	0.000	0.000
272	A	288	THR	0	0.067	-0.001	22.886	-0.038	-0.038	0.000	0.000	0.000	0.000
273	A	289	CYS	0	-0.087	-0.014	24.804	0.019	0.019	0.000	0.000	0.000	0.000
274	A	290	ILE	0	0.056	0.039	19.484	0.012	0.012	0.000	0.000	0.000	0.000
275	A	291	ARG	1	0.903	0.947	19.499	0.443	0.443	0.000	0.000	0.000	0.000
276	A	292	GLU	-1	-0.890	-0.967	24.441	-0.259	-0.259	0.000	0.000	0.000	0.000
277	A	293	ILE	0	-0.003	0.009	26.056	0.017	0.017	0.000	0.000	0.000	0.000
278	A	294	GLU	-1	-0.855	-0.947	20.307	-0.417	-0.417	0.000	0.000	0.000	0.000
279	A	295	ALA	0	-0.069	-0.014	24.765	0.002	0.002	0.000	0.000	0.000	0.000
280	A	296	GLU	-1	-0.955	-0.967	27.233	-0.162	-0.162	0.000	0.000	0.000	0.000
281	A	297	PHE	0	-0.033	-0.022	27.925	0.018	0.018	0.000	0.000	0.000	0.000
282	A	298	PRO	0	-0.023	-0.004	25.392	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	299	VAL	0	-0.024	-0.015	22.794	0.011	0.011	0.000	0.000	0.000	0.000
284	A	300	SER	0	0.023	0.021	17.836	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	301	ILE	0	-0.004	-0.013	19.154	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	302	THR	0	0.004	-0.013	15.426	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	303	GLY	0	0.021	0.024	14.396	-0.085	-0.085	0.000	0.000	0.000	0.000
288	A	304	MET	0	0.026	0.001	15.056	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	305	LEU	0	-0.011	-0.007	15.185	0.014	0.014	0.000	0.000	0.000	0.000
290	A	306	MET	0	-0.021	-0.009	10.587	-0.066	-0.066	0.000	0.000	0.000	0.000
291	A	307	ASP	-1	-0.843	-0.908	11.689	-0.470	-0.470	0.000	0.000	0.000	0.000
292	A	308	ALA	0	-0.040	-0.012	13.787	0.054	0.054	0.000	0.000	0.000	0.000
293	A	309	ILE	0	-0.036	-0.035	10.471	0.048	0.048	0.000	0.000	0.000	0.000
294	A	310	GLU	-1	-0.777	-0.878	8.544	-0.874	-0.874	0.000	0.000	0.000	0.000
295	A	311	ALA	0	-0.024	0.000	10.776	0.126	0.126	0.000	0.000	0.000	0.000
296	A	312	ARG	1	0.768	0.861	13.938	0.346	0.346	0.000	0.000	0.000	0.000
297	A	313	LEU	0	0.040	0.021	8.011	0.038	0.038	0.000	0.000	0.000	0.000
298	A	314	GLN	0	-0.095	-0.017	7.658	-0.092	-0.092	0.000	0.000	0.000	0.000
299	A	315	GLN	0	-0.057	-0.035	12.015	0.026	0.026	0.000	0.000	0.000	0.000
300	A	316	GLN	0	-0.025	0.002	14.259	0.041	0.041	0.000	0.000	0.000	0.000

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