FMO DATABASE

FMODB ID: 6YM7Z

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	OptAll
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	-4412312.455317
FMO2-HF: Nuclear repulsion	4291938.50066
FMO2-HF: Total energy	-120373.954657
FMO2-MP2: Total energy	-120721.563692

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.
-18.872	-8.888	5.317	-5.638	-9.663	-0.043

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 : -0.005

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	0.813	0.890	2.663	-5.121	-0.787	1.065	-2.284	-3.115	-0.012
4	A	4	LEU	0	-0.002	-0.002	4.516	0.329	0.454	-0.001	-0.016	-0.108	0.000
5	A	5	GLY	0	0.035	0.011	7.281	0.035	0.035	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.055	-0.035	10.595	0.040	0.040	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.024	0.027	13.564	0.020	0.020	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.014	-0.006	15.998	0.025	0.025	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.799	-0.886	19.515	-0.284	-0.284	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.001	-0.005	21.280	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.069	0.026	16.376	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.033	-0.010	20.398	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.024	-0.013	22.901	0.037	0.037	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.001	0.031	20.299	0.025	0.025	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.031	0.008	23.982	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.076	0.039	20.871	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.867	0.946	22.559	0.210	0.210	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.808	0.887	24.736	0.229	0.229	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.740	-0.847	20.096	-0.418	-0.418	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.017	0.001	20.692	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.014	-0.014	17.444	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.006	-0.021	15.836	-0.072	-0.072	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.036	-0.012	15.892	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	24	MET	0	0.005	0.004	13.999	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.033	0.022	11.194	-0.097	-0.097	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.029	-0.007	11.131	-0.146	-0.146	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.752	-0.838	11.702	-0.458	-0.458	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.037	0.016	8.066	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.025	0.007	7.026	-0.374	-0.374	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.772	0.865	8.015	0.307	0.307	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.694	0.822	6.706	0.617	0.617	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.025	-0.007	4.402	0.283	0.459	-0.001	-0.026	-0.149	0.000
33	A	33	TYR	0	-0.082	-0.089	2.750	-5.140	-2.759	0.930	-1.313	-1.998	-0.015
34	A	34	GLU	-1	-0.890	-0.931	2.183	-6.949	-4.151	3.317	-1.976	-4.139	-0.016
35	A	35	LEU	0	-0.036	-0.014	3.914	0.914	1.084	0.007	-0.023	-0.154	0.000
36	A	36	HIS	0	0.019	-0.001	5.969	0.270	0.270	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.064	-0.055	9.899	0.123	0.123	0.000	0.000	0.000	0.000
38	A	38	MET	0	0.007	0.015	12.748	0.047	0.047	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.797	-0.884	16.382	-0.395	-0.395	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.008	-0.018	20.093	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.040	-0.014	22.644	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.772	-0.838	18.370	-0.441	-0.441	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.017	-0.006	17.833	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.093	-0.085	19.850	0.048	0.048	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.010	0.004	21.898	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.008	0.005	22.620	0.015	0.015	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.044	-0.034	24.811	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.025	0.022	25.958	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.796	-0.876	19.329	-0.160	-0.160	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.036	0.025	18.944	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.795	0.876	16.927	0.218	0.218	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.025	0.009	15.844	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.049	-0.014	16.014	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.010	-0.031	10.740	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.809	0.893	12.815	0.517	0.517	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.037	0.026	6.563	0.034	0.034	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.037	-0.016	8.793	0.189	0.189	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.024	-0.008	9.088	-0.145	-0.145	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.003	-0.002	11.388	0.152	0.152	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.790	0.888	13.917	0.512	0.512	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.018	0.002	16.731	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.012	-0.015	19.952	0.041	0.041	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.020	-0.021	22.354	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.918	-0.946	25.021	-0.221	-0.221	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.811	-0.892	18.768	-0.461	-0.461	0.000	0.000	0.000	0.000
66	A	66	TRP	0	-0.051	-0.009	19.419	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.020	-0.018	16.040	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.024	-0.001	14.290	0.060	0.060	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.001	0.000	12.995	-0.105	-0.105	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.047	-0.034	8.788	0.081	0.081	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.002	-0.001	10.355	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.933	-0.966	11.320	-0.495	-0.495	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.058	-0.031	10.029	0.019	0.019	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.800	-0.863	14.027	-0.300	-0.300	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.025	-0.001	10.415	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.024	-0.001	13.677	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.016	-0.019	13.565	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.007	-0.007	12.843	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.883	-0.930	9.567	-0.181	-0.181	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.044	-0.015	8.139	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.785	-0.869	6.031	-1.611	-1.611	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.001	-0.008	8.049	0.173	0.173	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.024	-0.004	9.884	-0.123	-0.123	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.015	-0.004	12.109	0.106	0.106	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.010	-0.004	14.548	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.849	0.891	16.860	0.413	0.413	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.828	0.899	19.423	0.279	0.279	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.837	-0.896	22.427	-0.282	-0.282	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.029	-0.009	25.416	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.046	-0.044	28.772	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.008	0.026	27.013	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.862	-0.939	30.074	-0.177	-0.177	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.019	-0.044	30.625	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.813	-0.884	28.743	-0.173	-0.173	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.013	-0.011	24.173	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.026	-0.010	25.871	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.052	-0.036	27.112	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.028	0.013	22.553	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.011	-0.004	22.356	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.007	-0.003	23.048	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.033	-0.002	20.103	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.037	0.009	17.064	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.780	-0.860	19.110	-0.171	-0.171	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.745	0.831	21.415	0.145	0.145	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.013	-0.002	16.096	0.015	0.015	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.782	-0.879	17.189	-0.211	-0.211	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.895	-0.919	18.492	-0.103	-0.103	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.792	0.882	16.781	0.162	0.162	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.011	0.003	14.755	0.025	0.025	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.029	0.001	11.989	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.007	-0.004	12.559	0.057	0.057	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.017	-0.005	13.609	-0.089	-0.089	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.025	0.003	14.748	0.049	0.049	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.031	-0.042	17.066	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.883	0.923	20.116	0.171	0.171	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.026	0.007	20.070	0.020	0.020	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.016	0.004	23.082	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.028	-0.041	24.772	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.005	0.005	21.837	0.010	0.010	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.739	0.849	26.245	0.164	0.164	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.901	-0.938	29.371	-0.115	-0.115	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.079	-0.025	28.659	0.013	0.013	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.066	0.032	30.228	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.713	-0.853	28.492	-0.182	-0.182	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.793	0.912	32.151	0.136	0.136	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.013	-0.004	36.005	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.025	0.019	30.142	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.012	-0.028	34.892	0.007	0.007	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.010	0.001	37.076	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.044	-0.017	36.111	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.021	0.009	32.961	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.030	0.006	38.604	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.881	-0.917	40.947	-0.058	-0.058	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.039	-0.015	37.190	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.026	0.032	39.614	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.018	0.009	41.692	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.762	-0.854	44.778	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.009	-0.028	42.461	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.023	0.005	45.843	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.045	0.018	42.194	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.026	-0.027	45.470	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.964	0.986	46.123	0.071	0.071	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.022	0.022	49.380	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.873	0.912	53.063	0.061	0.061	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.005	0.009	55.029	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.004	-0.003	52.096	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.034	0.019	49.152	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.805	0.894	53.053	0.045	0.045	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.026	0.010	56.620	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.012	-0.009	48.631	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	TRP	0	-0.048	-0.019	53.966	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.793	-0.896	55.141	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.746	0.873	52.658	0.051	0.051	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.017	-0.019	51.804	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.024	0.019	55.237	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.868	-0.919	52.064	-0.063	-0.063	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.013	0.007	49.827	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.011	-0.011	43.831	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.015	-0.003	46.225	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.886	0.926	38.771	0.103	0.103	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.059	0.042	39.940	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.027	0.004	38.598	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.804	-0.886	36.821	-0.120	-0.120	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.043	0.026	34.235	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.046	-0.009	33.722	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.046	0.017	34.774	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.041	-0.030	35.367	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.002	0.009	36.676	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.005	0.008	38.137	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.051	-0.026	40.550	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.020	0.001	43.232	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.781	0.845	47.055	0.066	0.066	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.020	0.009	49.447	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.978	0.988	52.851	0.057	0.057	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.829	-0.916	55.190	-0.046	-0.046	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.016	-0.010	58.905	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.856	-0.916	55.695	-0.062	-0.062	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.032	-0.011	58.240	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.049	-0.042	54.681	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.033	0.029	53.429	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.008	-0.001	54.354	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.043	0.010	54.540	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.018	0.026	49.354	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.008	0.000	49.978	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.858	-0.903	50.653	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.019	-0.019	47.564	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.027	-0.021	44.468	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.045	-0.031	45.676	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.847	-0.891	45.149	-0.093	-0.093	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.019	-0.004	49.028	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.005	0.018	50.852	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.103	-0.066	48.180	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.830	0.878	40.230	0.103	0.103	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.031	-0.022	42.946	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	CYS	0	-0.059	-0.009	43.480	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	MET	0	0.024	0.000	39.275	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.005	0.001	44.137	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	GLN	0	0.039	0.004	40.809	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.031	0.018	46.224	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.012	0.004	46.880	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.039	0.022	43.135	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.019	-0.020	46.032	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.063	0.029	44.555	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.017	-0.005	41.501	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.816	0.903	42.902	0.073	0.073	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.852	-0.913	43.441	-0.067	-0.067	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.008	0.000	39.884	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.931	-0.971	37.037	-0.112	-0.112	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.790	0.881	34.827	0.081	0.081	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.847	0.889	29.865	0.157	0.157	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.015	0.002	29.745	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.006	-0.001	24.028	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.014	-0.006	25.255	0.017	0.017	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.023	0.014	18.833	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.744	-0.858	19.535	-0.138	-0.138	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.021	-0.008	21.674	0.024	0.024	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.854	-0.902	23.331	-0.057	-0.057	0.000	0.000	0.000	0.000
218	A	218	PRO	0	-0.040	-0.016	24.727	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.023	0.012	23.431	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.024	-0.025	26.033	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.021	-0.007	27.075	0.010	0.010	0.000	0.000	0.000	0.000
222	A	222	CYS	0	-0.011	0.003	28.435	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.005	-0.006	29.913	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.019	0.034	32.219	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.841	0.894	29.986	0.166	0.166	0.000	0.000	0.000	0.000
226	A	242	GLY	0	-0.056	-0.035	34.548	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	243	GLU	-1	-0.832	-0.894	35.585	-0.084	-0.084	0.000	0.000	0.000	0.000
228	A	244	PRO	0	0.007	0.003	30.848	0.000	0.000	0.000	0.000	0.000	0.000
229	A	245	ARG	1	0.742	0.840	32.785	0.096	0.096	0.000	0.000	0.000	0.000
230	A	246	PRO	0	0.032	0.004	32.465	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	247	LEU	0	-0.021	0.004	30.346	0.000	0.000	0.000	0.000	0.000	0.000
232	A	248	THR	0	-0.027	-0.042	33.950	0.009	0.009	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.929	-0.973	36.790	-0.043	-0.043	0.000	0.000	0.000	0.000
234	A	250	SER	0	-0.027	-0.020	38.466	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	251	ASP	-1	-0.739	-0.829	34.143	-0.089	-0.089	0.000	0.000	0.000	0.000
236	A	252	TRP	0	0.018	0.008	29.863	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	253	LYS	1	0.871	0.942	34.333	0.055	0.055	0.000	0.000	0.000	0.000
238	A	254	ILE	0	0.003	-0.005	34.663	0.000	0.000	0.000	0.000	0.000	0.000
239	A	255	ALA	0	0.026	0.008	30.388	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	256	ARG	1	0.811	0.877	27.513	0.063	0.063	0.000	0.000	0.000	0.000
241	A	257	GLN	0	-0.033	-0.022	32.243	0.006	0.006	0.000	0.000	0.000	0.000
242	A	258	ILE	0	0.000	-0.001	30.710	0.001	0.001	0.000	0.000	0.000	0.000
243	A	259	GLY	0	0.030	0.019	28.377	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	260	PRO	0	-0.030	-0.013	27.580	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	261	THR	0	0.032	0.006	28.128	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	262	LEU	0	-0.045	-0.021	25.865	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	263	LYS	1	0.845	0.924	22.024	0.091	0.091	0.000	0.000	0.000	0.000
248	A	264	GLU	-1	-0.925	-0.954	23.882	-0.084	-0.084	0.000	0.000	0.000	0.000
249	A	265	LYS	1	0.855	0.920	25.763	0.113	0.113	0.000	0.000	0.000	0.000
250	A	266	GLY	0	0.037	0.038	21.785	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	267	LEU	0	-0.066	-0.033	21.256	-0.032	-0.032	0.000	0.000	0.000	0.000
252	A	268	ILE	0	0.047	0.015	16.719	0.015	0.015	0.000	0.000	0.000	0.000
253	A	269	PHE	0	-0.003	-0.008	19.097	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	270	VAL	0	0.002	0.019	21.049	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	271	GLY	0	-0.006	-0.005	24.718	0.000	0.000	0.000	0.000	0.000	0.000
256	A	272	LEU	0	-0.057	-0.029	27.490	0.008	0.008	0.000	0.000	0.000	0.000
257	A	273	ASP	-1	-0.796	-0.849	31.185	-0.151	-0.151	0.000	0.000	0.000	0.000
258	A	274	ILE	0	0.040	0.010	34.054	0.007	0.007	0.000	0.000	0.000	0.000
259	A	275	ILE	0	0.017	0.017	37.076	0.000	0.000	0.000	0.000	0.000	0.000
260	A	276	GLY	0	0.026	0.005	40.561	0.004	0.004	0.000	0.000	0.000	0.000
261	A	277	ASP	-1	-0.886	-0.932	40.700	-0.064	-0.064	0.000	0.000	0.000	0.000
262	A	278	ARG	1	0.760	0.856	41.295	0.064	0.064	0.000	0.000	0.000	0.000
263	A	279	LEU	0	0.023	0.016	34.251	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	280	THR	0	-0.039	-0.050	37.134	0.003	0.003	0.000	0.000	0.000	0.000
265	A	281	GLU	-1	-0.840	-0.934	33.886	-0.125	-0.125	0.000	0.000	0.000	0.000
266	A	282	ILE	0	-0.019	0.001	29.632	0.001	0.001	0.000	0.000	0.000	0.000
267	A	283	ASN	0	-0.020	-0.005	26.616	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	284	VAL	0	0.057	0.020	25.360	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	285	THR	0	-0.067	-0.046	24.055	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	286	SER	0	-0.011	-0.021	22.473	-0.036	-0.036	0.000	0.000	0.000	0.000
271	A	287	PRO	0	0.004	0.032	22.377	0.008	0.008	0.000	0.000	0.000	0.000
272	A	288	THR	0	0.036	0.008	22.703	-0.034	-0.034	0.000	0.000	0.000	0.000
273	A	289	CYS	0	-0.050	-0.011	24.649	0.027	0.027	0.000	0.000	0.000	0.000
274	A	290	ILE	0	0.051	0.034	19.874	0.014	0.014	0.000	0.000	0.000	0.000
275	A	291	ARG	1	0.851	0.939	19.802	0.376	0.376	0.000	0.000	0.000	0.000
276	A	292	GLU	-1	-0.770	-0.886	24.515	-0.192	-0.192	0.000	0.000	0.000	0.000
277	A	293	ILE	0	-0.019	0.002	25.863	0.015	0.015	0.000	0.000	0.000	0.000
278	A	294	GLU	-1	-0.812	-0.913	19.725	-0.297	-0.297	0.000	0.000	0.000	0.000
279	A	295	ALA	0	-0.060	-0.013	24.312	0.005	0.005	0.000	0.000	0.000	0.000
280	A	296	GLU	-1	-0.929	-0.961	26.943	-0.108	-0.108	0.000	0.000	0.000	0.000
281	A	297	PHE	0	-0.032	-0.016	27.651	0.016	0.016	0.000	0.000	0.000	0.000
282	A	298	PRO	0	-0.028	-0.001	25.521	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	299	VAL	0	-0.036	-0.027	22.743	0.011	0.011	0.000	0.000	0.000	0.000
284	A	300	SER	0	0.022	0.019	17.630	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	301	ILE	0	0.018	0.004	18.935	0.005	0.005	0.000	0.000	0.000	0.000
286	A	302	THR	0	-0.039	-0.045	15.412	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	303	GLY	0	0.001	0.011	14.324	-0.056	-0.056	0.000	0.000	0.000	0.000
288	A	304	MET	0	0.019	-0.001	14.749	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	305	LEU	0	-0.014	-0.005	14.760	0.012	0.012	0.000	0.000	0.000	0.000
290	A	306	MET	0	-0.009	0.005	10.522	-0.081	-0.081	0.000	0.000	0.000	0.000
291	A	307	ASP	-1	-0.828	-0.892	11.783	-0.169	-0.169	0.000	0.000	0.000	0.000
292	A	308	ALA	0	-0.052	-0.025	13.848	0.044	0.044	0.000	0.000	0.000	0.000
293	A	309	ILE	0	0.000	-0.004	10.070	0.029	0.029	0.000	0.000	0.000	0.000
294	A	310	GLU	-1	-0.790	-0.869	8.045	-0.391	-0.391	0.000	0.000	0.000	0.000
295	A	311	ALA	0	-0.045	-0.022	10.555	0.092	0.092	0.000	0.000	0.000	0.000
296	A	312	ARG	1	0.783	0.867	13.963	0.213	0.213	0.000	0.000	0.000	0.000
297	A	313	LEU	0	0.012	0.015	7.919	0.012	0.012	0.000	0.000	0.000	0.000
298	A	314	GLN	0	-0.069	-0.029	8.540	-0.029	-0.029	0.000	0.000	0.000	0.000
299	A	315	GLN	0	-0.062	-0.032	12.123	0.031	0.031	0.000	0.000	0.000	0.000
300	A	316	GLN	0	-0.016	0.004	14.239	0.023	0.023	0.000	0.000	0.000	0.000

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