FMO DATABASE

FMODB ID: 2NYRR

Calculation Name: 2GLT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

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	-4400777.647682
FMO2-HF: Nuclear repulsion	4280404.417866
FMO2-HF: Total energy	-120373.229816
FMO2-MP2: Total energy	-120720.766043

3D Structure Molmil

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.
-16.889	-8.088	5.118	-4.968	-8.949	-0.034

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 : -0.027 / q_NPA : -0.007

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	0.847	0.907	2.459	-4.633	-0.094	1.599	-2.530	-3.608	-0.014
4	A	4	LEU	0	-0.013	-0.007	4.893	-0.029	0.077	0.000	-0.014	-0.090	0.000
5	A	5	GLY	0	0.049	0.014	7.492	0.052	0.052	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.067	-0.046	10.735	0.000	0.000	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.007	0.016	13.839	0.024	0.024	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.003	-0.001	15.904	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.784	-0.880	19.720	-0.225	-0.225	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.003	-0.011	21.439	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.075	0.036	16.697	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.044	-0.023	20.723	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.017	-0.007	23.176	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.001	0.030	20.661	0.017	0.017	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.024	0.007	24.317	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.112	0.052	20.989	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.836	0.922	22.665	0.192	0.192	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.880	0.924	24.769	0.205	0.205	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.783	-0.886	20.216	-0.355	-0.355	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.013	0.001	20.672	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.055	0.027	17.414	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.009	-0.010	15.905	-0.061	-0.061	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.031	-0.017	15.828	-0.051	-0.051	0.000	0.000	0.000	0.000
24	A	24	MET	0	0.002	0.005	13.956	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.033	0.022	11.206	-0.098	-0.098	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.055	-0.022	11.024	-0.135	-0.135	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.741	-0.836	11.933	-0.636	-0.636	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.031	0.018	7.863	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.026	0.003	7.173	-0.356	-0.356	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.762	0.865	7.904	0.381	0.381	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.693	0.817	6.970	0.748	0.748	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.029	-0.009	4.904	0.241	0.241	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.093	-0.087	2.506	-4.939	-2.837	1.209	-1.295	-2.015	-0.012
34	A	34	GLU	-1	-0.897	-0.931	2.481	-3.882	-1.978	2.307	-1.120	-3.092	-0.008
35	A	35	LEU	0	-0.016	-0.016	4.243	0.284	0.434	0.003	-0.009	-0.144	0.000
36	A	36	HIS	0	-0.008	-0.009	6.367	0.071	0.071	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.054	-0.070	10.451	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.009	0.001	13.217	0.050	0.050	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.816	-0.873	16.892	-0.293	-0.293	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.013	-0.018	20.519	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.022	-0.009	22.894	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.800	-0.869	19.080	-0.287	-0.287	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.013	-0.003	18.274	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.092	-0.079	20.179	0.029	0.029	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.001	-0.006	22.104	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.007	0.002	22.908	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.023	-0.034	24.922	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.022	0.021	25.891	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.813	-0.895	19.412	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.023	0.029	19.296	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.826	0.897	17.156	0.104	0.104	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.017	0.004	16.176	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.040	-0.007	16.355	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.035	-0.040	11.226	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.926	0.969	13.381	0.367	0.367	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.015	0.016	7.077	0.022	0.022	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.047	-0.018	9.492	0.083	0.083	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.025	0.004	9.273	-0.105	-0.105	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.033	0.008	11.394	0.132	0.132	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.792	0.874	14.063	0.382	0.382	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.042	0.019	16.733	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.007	-0.014	19.904	0.037	0.037	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.002	-0.025	22.220	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.920	-0.939	24.571	-0.193	-0.193	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.837	-0.900	18.543	-0.386	-0.386	0.000	0.000	0.000	0.000
66	A	66	TRP	0	-0.032	-0.003	19.211	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.022	-0.017	15.853	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.018	0.002	14.312	0.041	0.041	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.027	-0.012	13.510	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.021	-0.031	9.227	0.046	0.046	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.004	0.002	11.092	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.931	-0.961	12.121	-0.316	-0.316	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.054	-0.041	10.298	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.799	-0.857	13.909	-0.173	-0.173	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.037	-0.003	10.401	0.031	0.031	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.025	-0.014	13.805	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.044	-0.006	13.517	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.020	-0.002	13.277	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.888	-0.933	10.018	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.075	-0.035	8.540	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.789	-0.863	5.447	-2.030	-2.030	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.001	-0.016	8.473	0.169	0.169	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.001	0.008	10.237	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.011	0.002	12.324	0.065	0.065	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.015	-0.003	14.889	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.859	0.893	16.934	0.358	0.358	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.803	0.895	19.637	0.226	0.226	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.868	-0.931	22.519	-0.234	-0.234	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.019	0.004	25.735	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.043	-0.046	29.035	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.011	0.026	27.135	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.844	-0.933	30.651	-0.135	-0.135	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.013	-0.010	31.254	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.882	-0.950	29.340	-0.129	-0.129	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.029	-0.008	24.291	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.031	-0.026	26.644	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.050	-0.029	27.968	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.025	0.014	23.226	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.018	0.008	22.969	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.007	-0.005	23.878	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.019	-0.002	20.944	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.029	0.002	17.588	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.764	-0.849	19.611	-0.132	-0.132	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.741	0.846	21.670	0.097	0.097	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.015	-0.013	16.224	0.017	0.017	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.809	-0.892	16.644	-0.187	-0.187	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.890	-0.913	18.040	-0.068	-0.068	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.784	0.882	16.614	0.085	0.085	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.002	0.005	14.154	0.019	0.019	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.009	0.014	12.232	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.007	0.005	12.793	0.061	0.061	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.001	-0.009	13.952	-0.058	-0.058	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.025	0.015	14.859	0.037	0.037	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.046	-0.050	17.215	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.902	0.930	20.220	0.151	0.151	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.051	0.015	20.501	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.027	-0.011	23.485	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.008	-0.042	25.175	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.022	0.001	22.235	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.738	0.844	26.587	0.129	0.129	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.919	-0.943	29.447	-0.095	-0.095	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.101	-0.032	29.035	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.066	0.044	30.273	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.741	-0.887	28.541	-0.163	-0.163	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.788	0.905	32.394	0.115	0.115	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.005	-0.037	36.248	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.025	0.024	30.482	0.006	0.006	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.006	-0.011	35.211	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.015	-0.004	37.269	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.033	-0.012	36.260	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.019	-0.017	33.050	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.052	0.026	38.845	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.880	-0.914	41.183	-0.059	-0.059	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.044	-0.018	37.137	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.049	0.044	39.340	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.058	-0.025	41.606	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.789	-0.880	44.743	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.027	-0.005	42.407	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.037	0.001	45.726	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.062	0.021	42.295	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.035	-0.033	45.579	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.955	0.991	45.554	0.059	0.059	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.011	-0.003	49.743	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.905	0.925	53.196	0.051	0.051	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.003	-0.002	55.103	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.004	-0.006	52.577	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.025	0.012	49.344	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.822	0.899	53.270	0.039	0.039	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.052	0.023	56.726	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.025	-0.009	48.895	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	TRP	0	-0.045	-0.030	54.258	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.852	-0.919	55.318	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.775	0.895	52.866	0.046	0.046	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.002	-0.009	51.822	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.018	0.031	54.792	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.827	-0.899	51.977	-0.058	-0.058	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.032	-0.007	49.901	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.002	0.004	43.842	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.012	-0.001	46.496	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.894	0.943	38.715	0.093	0.093	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.052	0.021	40.178	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.007	-0.009	38.926	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.796	-0.895	36.950	-0.098	-0.098	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.024	0.028	34.785	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.045	-0.009	33.148	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.070	0.031	34.586	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.047	-0.028	35.123	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.002	0.007	36.913	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.024	-0.010	38.345	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.052	-0.022	40.935	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.054	0.024	43.699	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.772	0.838	47.468	0.061	0.061	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.014	0.003	49.537	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.980	0.996	52.791	0.054	0.054	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.903	-0.967	55.077	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.002	0.002	58.847	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.889	-0.927	55.563	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.038	-0.030	58.162	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.043	-0.031	54.994	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.013	0.019	53.820	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.011	-0.001	54.532	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.093	0.038	54.626	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.031	0.037	49.560	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.025	0.012	50.205	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.856	-0.898	50.977	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.023	-0.011	48.144	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.028	-0.018	44.748	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.070	-0.049	46.122	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.863	-0.927	45.116	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.023	-0.005	49.260	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.015	0.023	51.400	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.105	-0.067	48.767	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.832	0.910	40.585	0.082	0.082	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.027	-0.034	43.250	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	CYS	0	-0.026	0.012	43.877	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	MET	0	0.026	0.009	39.517	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.005	0.002	44.422	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	GLN	0	0.044	0.003	40.818	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.015	0.016	46.339	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.029	0.002	46.719	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.023	0.022	43.046	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.005	-0.020	46.004	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.058	0.023	44.879	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.011	0.015	41.308	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.821	0.900	42.710	0.070	0.070	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.875	-0.921	43.160	-0.069	-0.069	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.041	-0.023	39.485	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.920	-0.966	37.079	-0.105	-0.105	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.742	0.849	34.584	0.084	0.084	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.867	0.903	29.642	0.148	0.148	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.011	-0.002	29.505	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.001	0.007	23.572	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.018	-0.013	25.129	0.013	0.013	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.024	0.008	19.097	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.747	-0.864	19.901	-0.162	-0.162	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.022	-0.005	22.029	0.020	0.020	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.839	-0.887	23.567	-0.080	-0.080	0.000	0.000	0.000	0.000
218	A	218	PRO	0	-0.050	-0.023	24.875	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.026	0.026	23.520	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.032	-0.028	26.100	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.006	0.001	27.488	0.010	0.010	0.000	0.000	0.000	0.000
222	A	222	CYS	0	0.010	0.024	28.544	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.002	-0.011	29.811	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.005	0.007	31.978	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.810	0.882	29.373	0.165	0.165	0.000	0.000	0.000	0.000
226	A	242	GLY	0	-0.016	-0.009	34.666	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	243	GLU	-1	-0.848	-0.902	35.504	-0.093	-0.093	0.000	0.000	0.000	0.000
228	A	244	PRO	0	0.000	-0.006	31.047	0.001	0.001	0.000	0.000	0.000	0.000
229	A	245	ARG	1	0.765	0.869	33.035	0.100	0.100	0.000	0.000	0.000	0.000
230	A	246	PRO	0	0.016	-0.010	32.780	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	247	LEU	0	-0.016	0.005	30.660	0.002	0.002	0.000	0.000	0.000	0.000
232	A	248	THR	0	-0.011	-0.012	34.347	0.005	0.005	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.898	-0.954	36.972	-0.053	-0.053	0.000	0.000	0.000	0.000
234	A	250	SER	0	0.012	-0.012	38.570	0.001	0.001	0.000	0.000	0.000	0.000
235	A	251	ASP	-1	-0.809	-0.871	34.463	-0.094	-0.094	0.000	0.000	0.000	0.000
236	A	252	TRP	0	0.023	0.000	29.735	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	253	LYS	1	0.878	0.949	34.533	0.058	0.058	0.000	0.000	0.000	0.000
238	A	254	ILE	0	0.004	-0.003	34.826	0.001	0.001	0.000	0.000	0.000	0.000
239	A	255	ALA	0	0.019	0.009	30.703	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	256	ARG	1	0.814	0.876	27.959	0.082	0.082	0.000	0.000	0.000	0.000
241	A	257	GLN	0	-0.052	-0.033	32.738	0.006	0.006	0.000	0.000	0.000	0.000
242	A	258	ILE	0	0.003	-0.004	31.046	0.002	0.002	0.000	0.000	0.000	0.000
243	A	259	GLY	0	0.036	0.035	28.646	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	260	PRO	0	-0.005	-0.023	27.841	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	261	THR	0	0.028	0.025	28.761	0.001	0.001	0.000	0.000	0.000	0.000
246	A	262	LEU	0	-0.032	-0.014	26.147	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	263	LYS	1	0.878	0.933	22.076	0.118	0.118	0.000	0.000	0.000	0.000
248	A	264	GLU	-1	-0.967	-0.979	23.959	-0.083	-0.083	0.000	0.000	0.000	0.000
249	A	265	LYS	1	0.874	0.938	26.251	0.104	0.104	0.000	0.000	0.000	0.000
250	A	266	GLY	0	0.006	0.027	22.099	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	267	LEU	0	-0.054	-0.021	21.559	-0.025	-0.025	0.000	0.000	0.000	0.000
252	A	268	ILE	0	0.046	0.022	17.036	0.011	0.011	0.000	0.000	0.000	0.000
253	A	269	PHE	0	0.010	-0.006	19.047	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	270	VAL	0	-0.009	0.004	21.104	0.002	0.002	0.000	0.000	0.000	0.000
255	A	271	GLY	0	0.016	0.008	24.827	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	272	LEU	0	-0.035	-0.012	27.376	0.009	0.009	0.000	0.000	0.000	0.000
257	A	273	ASP	-1	-0.803	-0.867	30.975	-0.141	-0.141	0.000	0.000	0.000	0.000
258	A	274	ILE	0	0.010	-0.005	33.967	0.007	0.007	0.000	0.000	0.000	0.000
259	A	275	ILE	0	-0.009	0.015	36.777	0.000	0.000	0.000	0.000	0.000	0.000
260	A	276	GLY	0	0.011	-0.003	40.168	0.004	0.004	0.000	0.000	0.000	0.000
261	A	277	ASP	-1	-0.889	-0.943	40.372	-0.067	-0.067	0.000	0.000	0.000	0.000
262	A	278	ARG	1	0.805	0.895	41.061	0.065	0.065	0.000	0.000	0.000	0.000
263	A	279	LEU	0	0.022	0.020	34.082	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	280	THR	0	-0.029	-0.043	37.120	0.003	0.003	0.000	0.000	0.000	0.000
265	A	281	GLU	-1	-0.850	-0.939	33.932	-0.110	-0.110	0.000	0.000	0.000	0.000
266	A	282	ILE	0	-0.009	-0.001	29.393	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	283	ASN	0	-0.033	-0.005	26.448	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	284	VAL	0	0.069	0.020	25.329	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	285	THR	0	-0.037	-0.009	23.995	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	286	SER	0	-0.005	-0.004	22.417	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	287	PRO	0	-0.026	0.008	22.410	0.010	0.010	0.000	0.000	0.000	0.000
272	A	288	THR	0	0.050	0.016	22.687	-0.031	-0.031	0.000	0.000	0.000	0.000
273	A	289	CYS	0	-0.052	-0.010	24.586	0.014	0.014	0.000	0.000	0.000	0.000
274	A	290	ILE	0	0.042	0.032	19.317	0.010	0.010	0.000	0.000	0.000	0.000
275	A	291	ARG	1	0.892	0.945	19.630	0.352	0.352	0.000	0.000	0.000	0.000
276	A	292	GLU	-1	-0.804	-0.916	24.127	-0.191	-0.191	0.000	0.000	0.000	0.000
277	A	293	ILE	0	-0.008	0.006	25.960	0.013	0.013	0.000	0.000	0.000	0.000
278	A	294	GLU	-1	-0.851	-0.944	20.144	-0.314	-0.314	0.000	0.000	0.000	0.000
279	A	295	ALA	0	-0.062	-0.013	24.789	0.002	0.002	0.000	0.000	0.000	0.000
280	A	296	GLU	-1	-0.954	-0.967	27.213	-0.120	-0.120	0.000	0.000	0.000	0.000
281	A	297	PHE	0	-0.024	-0.016	27.972	0.014	0.014	0.000	0.000	0.000	0.000
282	A	298	PRO	0	-0.020	0.001	25.429	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	299	VAL	0	-0.019	-0.019	22.820	0.010	0.010	0.000	0.000	0.000	0.000
284	A	300	SER	0	0.016	0.021	17.797	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	301	ILE	0	0.017	-0.006	19.228	0.002	0.002	0.000	0.000	0.000	0.000
286	A	302	THR	0	-0.019	-0.021	15.162	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	303	GLY	0	0.014	0.024	14.469	-0.062	-0.062	0.000	0.000	0.000	0.000
288	A	304	MET	0	0.010	-0.006	15.123	0.004	0.004	0.000	0.000	0.000	0.000
289	A	305	LEU	0	-0.027	-0.011	14.667	0.012	0.012	0.000	0.000	0.000	0.000
290	A	306	MET	0	-0.005	-0.001	10.665	-0.043	-0.043	0.000	0.000	0.000	0.000
291	A	307	ASP	-1	-0.822	-0.884	11.778	-0.315	-0.315	0.000	0.000	0.000	0.000
292	A	308	ALA	0	-0.050	-0.019	13.841	0.044	0.044	0.000	0.000	0.000	0.000
293	A	309	ILE	0	-0.034	-0.031	10.360	0.036	0.036	0.000	0.000	0.000	0.000
294	A	310	GLU	-1	-0.770	-0.852	8.332	-0.641	-0.641	0.000	0.000	0.000	0.000
295	A	311	ALA	0	-0.024	-0.004	10.789	0.096	0.096	0.000	0.000	0.000	0.000
296	A	312	ARG	1	0.771	0.850	13.943	0.231	0.231	0.000	0.000	0.000	0.000
297	A	313	LEU	0	0.033	0.018	8.175	0.022	0.022	0.000	0.000	0.000	0.000
298	A	314	GLN	0	-0.090	-0.019	8.171	-0.070	-0.070	0.000	0.000	0.000	0.000
299	A	315	GLN	0	-0.036	-0.031	11.996	0.015	0.015	0.000	0.000	0.000	0.000
300	A	316	GLN	0	-0.025	0.007	14.236	0.033	0.033	0.000	0.000	0.000	0.000

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