FMO DATABASE

FMODB ID: GYQK1

Calculation Name: 2GDQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GDQ

Chain ID: A

ChEMBL ID:

UniProt ID: O06741

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	373
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6513356.786173
FMO2-HF: Nuclear repulsion	6364467.421935
FMO2-HF: Total energy	-148889.364238
FMO2-MP2: Total energy	-149322.147031

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-11.078	-3.649	3.642	-5.071	-5.998	-0.003

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.011

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	5	LYS	1	0.852	0.937	3.527	-6.040	-2.110	-0.037	-2.136	-1.756	-0.001
4	A	6	ILE	0	0.012	0.004	5.599	-0.896	-0.896	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.014	-0.003	6.984	0.111	0.111	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.845	0.895	9.679	0.313	0.313	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.010	0.008	12.747	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.826	-0.871	15.467	-0.221	-0.221	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.010	-0.016	18.477	0.008	0.008	0.000	0.000	0.000	0.000
10	A	12	PHE	0	0.008	-0.009	19.232	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.000	0.013	24.223	0.002	0.002	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.009	0.007	26.022	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	15	PHE	0	-0.006	-0.024	29.508	0.007	0.007	0.000	0.000	0.000	0.000
14	A	16	HIS	0	-0.003	-0.002	33.237	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.964	0.985	35.898	0.026	0.026	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.055	-0.018	38.735	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.906	-0.950	41.218	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.774	0.876	43.982	0.032	0.032	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.027	-0.015	44.023	0.000	0.000	0.000	0.000	0.000	0.000
20	A	22	TYR	0	-0.010	-0.007	38.484	0.001	0.001	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.022	-0.019	43.269	0.000	0.000	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.762	-0.876	41.634	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.045	0.017	45.096	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.056	-0.022	42.821	0.003	0.003	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.010	0.019	45.412	0.001	0.001	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.090	-0.053	44.889	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.862	0.921	38.689	0.011	0.011	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.829	0.885	41.475	0.010	0.010	0.000	0.000	0.000	0.000
29	A	31	TYR	0	-0.037	-0.043	36.212	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.775	0.865	33.753	0.031	0.031	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.006	-0.007	31.409	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	CYS	0	-0.005	0.014	26.391	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.001	-0.022	22.786	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.043	0.025	21.049	0.005	0.005	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.059	-0.034	17.200	0.007	0.007	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.858	0.924	13.631	0.323	0.323	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.012	-0.010	10.734	0.021	0.021	0.000	0.000	0.000	0.000
38	A	40	ILE	0	0.005	0.000	9.535	-0.065	-0.065	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.038	-0.036	5.210	-0.195	-0.057	-0.001	-0.024	-0.112	0.000
40	A	42	GLU	-1	-0.840	-0.927	2.942	-0.180	0.896	0.061	-0.404	-0.733	-0.003
41	A	43	SER	0	-0.057	-0.027	2.050	-0.968	0.015	3.539	-2.250	-2.272	0.001
42	A	44	GLY	0	0.001	0.009	4.028	0.111	0.364	0.003	-0.067	-0.189	0.000
43	A	45	ILE	0	-0.017	0.011	3.281	-0.302	0.264	0.051	-0.106	-0.511	0.000
44	A	46	ASP	-1	-0.772	-0.878	6.838	-0.430	-0.430	0.000	0.000	0.000	0.000
45	A	47	GLY	0	-0.022	0.001	10.005	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	48	TRP	0	0.034	0.001	12.187	0.054	0.054	0.000	0.000	0.000	0.000
47	A	49	GLY	0	-0.011	-0.004	15.911	0.015	0.015	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.740	-0.850	18.373	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	51	CYS	0	-0.065	-0.022	22.175	0.015	0.015	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.073	0.022	24.918	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.837	-0.913	28.655	0.023	0.023	0.000	0.000	0.000	0.000
52	A	54	TRP	0	0.038	0.015	30.993	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.016	-0.005	29.345	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	PRO	0	-0.004	0.010	30.812	0.002	0.002	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.003	0.001	31.641	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.019	-0.007	26.066	0.008	0.008	0.000	0.000	0.000	0.000
57	A	59	HIS	0	0.081	0.051	25.202	0.006	0.006	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.014	0.005	26.180	0.003	0.003	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.006	0.009	26.606	0.008	0.008	0.000	0.000	0.000	0.000
60	A	62	PHE	0	0.064	0.015	19.903	0.016	0.016	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.023	-0.020	21.952	0.013	0.013	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.912	0.956	22.908	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.928	0.976	23.469	-0.073	-0.073	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.023	-0.007	19.303	0.020	0.020	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.017	0.005	16.731	0.028	0.028	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.003	0.000	16.818	0.025	0.025	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.008	0.006	17.341	0.035	0.035	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.034	0.002	14.012	0.066	0.066	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.001	0.021	12.326	0.072	0.072	0.000	0.000	0.000	0.000
70	A	72	GLY	0	-0.007	-0.012	9.979	0.012	0.012	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.814	0.918	10.112	-0.207	-0.207	0.000	0.000	0.000	0.000
72	A	74	GLN	0	0.036	0.008	4.956	-0.377	-0.377	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.061	0.019	6.784	-0.209	-0.209	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.025	0.016	6.964	-0.197	-0.197	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.036	-0.006	8.000	-0.080	-0.080	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.858	0.892	11.447	-0.206	-0.206	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.051	0.021	13.195	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	80	SER	0	0.017	0.003	15.211	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.021	-0.005	12.043	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.023	0.021	16.211	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	83	ARG	1	1.043	1.027	18.603	-0.192	-0.192	0.000	0.000	0.000	0.000
82	A	84	THR	0	-0.096	-0.056	19.185	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.020	0.006	17.775	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.039	-0.029	21.706	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.839	0.937	23.875	-0.176	-0.176	0.000	0.000	0.000	0.000
86	A	88	TRP	0	-0.057	-0.021	20.912	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	89	HIS	0	0.055	0.004	25.264	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	90	GLN	0	0.067	0.034	24.688	0.004	0.004	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.859	0.933	24.669	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.008	-0.001	22.555	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.003	-0.003	20.442	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	SER	0	0.036	-0.001	19.736	0.003	0.003	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.025	0.033	19.755	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.012	-0.008	15.381	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	97	SER	0	-0.038	-0.030	15.201	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	MET	0	-0.007	0.028	15.195	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.029	0.031	13.568	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.024	-0.035	10.527	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.049	-0.028	10.368	0.015	0.015	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.795	-0.893	11.480	-0.320	-0.320	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.016	-0.009	5.993	-0.065	-0.065	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.018	-0.008	6.863	-0.153	-0.153	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.009	0.002	7.555	-0.098	-0.098	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.846	0.914	7.718	0.429	0.429	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.072	-0.031	3.198	-0.508	-0.166	0.027	-0.074	-0.295	0.000
106	A	108	ALA	0	-0.046	-0.019	4.560	-0.402	-0.261	-0.001	-0.010	-0.130	0.000
107	A	109	ASP	-1	-0.828	-0.887	7.044	-0.499	-0.499	0.000	0.000	0.000	0.000
108	A	110	CYS	0	-0.028	-0.015	9.068	0.110	0.110	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.005	-0.027	11.991	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.031	0.002	14.189	0.016	0.016	0.000	0.000	0.000	0.000
111	A	113	CYS	0	-0.048	-0.017	15.337	0.025	0.025	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.837	-0.887	15.148	-0.176	-0.176	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.010	-0.001	10.550	0.026	0.026	0.000	0.000	0.000	0.000
114	A	116	TRP	0	-0.097	-0.070	14.016	0.030	0.030	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.008	0.003	17.144	0.018	0.018	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.023	0.001	18.755	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.844	0.903	20.273	0.118	0.118	0.000	0.000	0.000	0.000
118	A	120	TYR	0	-0.026	-0.019	23.165	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.809	0.904	26.452	0.031	0.031	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.734	-0.856	25.348	-0.095	-0.095	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.883	-0.933	27.503	-0.065	-0.065	0.000	0.000	0.000	0.000
122	A	124	ILE	0	-0.050	-0.026	28.074	0.006	0.006	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.061	0.033	31.100	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.031	-0.019	32.177	0.001	0.001	0.000	0.000	0.000	0.000
125	A	127	TYR	0	0.031	0.024	35.137	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.007	0.005	37.183	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.046	-0.045	37.461	0.004	0.004	0.000	0.000	0.000	0.000
128	A	130	PHE	0	0.000	-0.018	39.300	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	131	GLN	0	0.021	0.005	39.210	0.004	0.004	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.043	0.007	42.951	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.035	0.011	46.569	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	SER	0	0.038	-0.010	47.190	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.801	-0.889	49.400	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.052	-0.043	51.670	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.072	0.029	54.671	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.030	-0.010	56.391	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	TRP	0	-0.019	-0.013	50.933	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	ILE	0	0.062	0.035	52.240	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	SER	0	0.004	0.003	53.430	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.922	0.971	50.568	0.017	0.017	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.007	-0.003	48.768	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.056	0.018	49.118	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.026	-0.017	50.653	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.005	-0.017	43.620	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.048	0.012	45.904	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.831	-0.902	46.561	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.074	-0.032	45.761	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	GLN	0	0.035	0.017	41.095	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.034	0.020	43.211	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.835	0.915	45.502	0.027	0.027	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.841	0.926	39.216	0.043	0.043	0.000	0.000	0.000	0.000
152	A	154	GLY	0	-0.016	-0.019	41.049	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	155	PHE	0	-0.044	-0.021	36.778	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.886	-0.937	41.464	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.014	-0.019	40.119	0.004	0.004	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.023	-0.010	41.432	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.802	0.893	37.726	0.014	0.014	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.023	-0.011	42.675	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.766	0.872	40.444	0.011	0.011	0.000	0.000	0.000	0.000
160	A	162	ILE	0	-0.046	-0.029	46.284	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.021	-0.002	48.257	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.054	0.035	50.316	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.050	-0.022	50.883	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.051	-0.013	54.604	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	PHE	0	0.115	0.033	56.000	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.926	0.963	57.324	0.003	0.003	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.917	-0.940	56.562	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.697	-0.828	52.576	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.013	0.007	54.512	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.907	0.957	56.781	0.006	0.006	0.000	0.000	0.000	0.000
171	A	173	HIS	0	0.046	0.043	49.084	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.045	0.020	50.090	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	ASN	0	-0.037	-0.030	53.473	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.004	0.012	55.437	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.012	0.000	49.202	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.001	0.000	52.584	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.095	-0.045	54.255	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.024	-0.008	52.719	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.036	-0.009	49.840	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.023	0.020	51.785	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.001	-0.024	51.792	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.013	-0.001	49.369	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.050	-0.001	46.092	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	THR	0	0.005	0.012	44.051	0.002	0.002	0.000	0.000	0.000	0.000
185	A	187	MET	0	-0.028	-0.025	45.226	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.015	0.009	40.555	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.014	0.003	44.681	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.760	-0.867	41.411	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.010	0.003	44.509	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	ASN	0	-0.031	-0.015	41.175	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	193	GLN	0	-0.058	-0.050	40.637	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.060	-0.032	45.626	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.033	-0.006	48.925	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.783	-0.892	50.400	0.009	0.009	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.043	-0.013	52.736	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.003	0.001	53.631	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.049	-0.030	54.436	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.032	0.012	51.256	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	PHE	0	-0.006	-0.006	53.093	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.884	0.955	55.629	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	203	TRP	0	0.010	-0.012	53.081	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.755	-0.833	54.799	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.900	0.945	56.397	0.002	0.002	0.000	0.000	0.000	0.000
204	A	206	TYR	0	0.016	0.003	56.354	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	PHE	0	-0.012	-0.016	50.657	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.037	-0.006	54.976	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.983	-0.978	58.021	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	210	TRP	0	-0.056	-0.035	53.341	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	THR	0	0.022	0.006	53.308	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	ASN	0	-0.014	-0.009	49.640	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	ILE	0	-0.002	0.009	48.015	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.003	0.002	44.204	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	TRP	0	-0.081	-0.077	38.047	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.005	0.007	45.004	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.768	-0.868	39.098	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.775	-0.889	39.118	0.010	0.010	0.000	0.000	0.000	0.000
217	A	219	PRO	0	0.002	0.011	43.325	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.019	0.005	46.125	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	PRO	0	0.082	0.066	44.419	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	PHE	0	-0.020	-0.035	41.105	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.924	-0.952	43.583	0.024	0.024	0.000	0.000	0.000	0.000
222	A	224	GLN	0	-0.040	-0.020	45.561	0.003	0.003	0.000	0.000	0.000	0.000
223	A	225	PRO	0	0.033	0.015	43.377	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	226	GLN	0	0.013	-0.001	45.714	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.833	-0.916	49.029	0.015	0.015	0.000	0.000	0.000	0.000
226	A	228	TYR	0	-0.005	-0.023	44.190	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	229	ALA	0	-0.031	0.000	47.383	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	MET	0	-0.035	-0.015	48.470	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.007	0.001	49.314	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.843	0.911	43.782	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	233	SER	0	-0.101	-0.049	49.392	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.892	0.939	52.202	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.035	-0.006	49.902	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	236	SER	0	-0.022	-0.039	52.281	0.001	0.001	0.000	0.000	0.000	0.000
235	A	237	VAL	0	-0.051	-0.020	48.433	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.014	-0.006	44.283	0.002	0.002	0.000	0.000	0.000	0.000
237	A	239	VAL	0	0.007	0.001	44.337	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	240	ALA	0	-0.014	0.000	39.600	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.067	0.015	39.219	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.017	-0.007	36.808	0.001	0.001	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.863	-0.906	33.988	0.004	0.004	0.000	0.000	0.000	0.000
242	A	244	ASN	0	-0.029	-0.020	33.343	0.002	0.002	0.000	0.000	0.000	0.000
243	A	245	MET	0	-0.019	0.007	33.802	0.006	0.006	0.000	0.000	0.000	0.000
244	A	246	LYS	1	0.918	0.940	30.872	-0.042	-0.042	0.000	0.000	0.000	0.000
245	A	247	GLY	0	0.032	0.011	29.003	0.006	0.006	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.051	0.020	27.239	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	249	ALA	0	-0.018	-0.016	30.446	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	250	GLN	0	0.016	0.008	32.612	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	251	TYR	0	0.032	-0.007	31.764	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	252	VAL	0	0.017	0.020	33.658	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	253	PRO	0	-0.005	0.014	36.301	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	254	LEU	0	0.074	0.028	38.069	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	255	LEU	0	-0.012	-0.006	35.630	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.033	-0.027	39.465	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	GLN	0	-0.094	-0.058	41.548	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.893	0.950	43.181	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	259	CYS	0	-0.032	-0.005	42.465	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	260	LEU	0	0.000	0.004	39.324	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	ASP	-1	-0.816	-0.883	41.839	0.007	0.007	0.000	0.000	0.000	0.000
260	A	262	ILE	0	-0.055	-0.027	37.286	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	263	ILE	0	0.017	0.019	32.455	0.001	0.001	0.000	0.000	0.000	0.000
262	A	264	GLN	0	-0.047	-0.046	34.032	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	265	PRO	0	0.043	0.036	29.316	0.001	0.001	0.000	0.000	0.000	0.000
264	A	266	ASP	-1	-0.709	-0.848	28.702	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	267	VAL	0	-0.003	-0.003	22.647	0.008	0.008	0.000	0.000	0.000	0.000
266	A	268	MET	0	-0.027	0.020	24.781	0.008	0.008	0.000	0.000	0.000	0.000
267	A	269	HIS	0	-0.083	-0.025	26.193	0.003	0.003	0.000	0.000	0.000	0.000
268	A	270	VAL	0	0.003	0.015	25.325	0.007	0.007	0.000	0.000	0.000	0.000
269	A	271	ASN	0	-0.067	-0.047	24.211	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.001	0.000	20.884	0.015	0.015	0.000	0.000	0.000	0.000
271	A	273	ILE	0	0.001	-0.006	17.483	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.825	-0.880	17.274	0.099	0.099	0.000	0.000	0.000	0.000
273	A	275	GLU	-1	-0.766	-0.891	20.436	0.092	0.092	0.000	0.000	0.000	0.000
274	A	276	PHE	0	0.008	0.007	23.643	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	277	ARG	1	0.965	0.979	19.777	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.899	-0.941	24.063	0.074	0.074	0.000	0.000	0.000	0.000
277	A	279	CYS	0	-0.114	-0.054	25.874	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	280	LEU	0	0.006	0.010	26.400	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	281	GLN	0	-0.008	-0.012	25.688	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.023	-0.008	28.848	0.000	0.000	0.000	0.000	0.000	0.000
281	A	283	ALA	0	0.018	0.004	31.411	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	284	ARG	1	0.779	0.852	31.050	0.000	0.000	0.000	0.000	0.000	0.000
283	A	285	TYR	0	-0.034	-0.018	28.393	0.000	0.000	0.000	0.000	0.000	0.000
284	A	286	PHE	0	-0.030	-0.016	34.248	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	GLY	0	-0.042	0.000	36.625	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	288	VAL	0	-0.044	-0.014	36.525	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	289	ARG	1	0.915	0.957	36.252	0.003	0.003	0.000	0.000	0.000	0.000
288	A	290	ALA	0	-0.007	-0.017	32.250	0.003	0.003	0.000	0.000	0.000	0.000
289	A	291	SER	0	-0.062	-0.047	33.409	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	292	ALA	0	0.017	-0.001	29.529	0.002	0.002	0.000	0.000	0.000	0.000
291	A	293	HIS	1	0.818	0.897	31.539	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	ALA	0	-0.038	-0.041	29.532	0.000	0.000	0.000	0.000	0.000	0.000
293	A	295	TYR	0	-0.091	-0.040	31.017	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.846	-0.917	30.854	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	297	GLY	0	0.011	-0.009	27.296	0.001	0.001	0.000	0.000	0.000	0.000
296	A	298	SER	0	-0.070	-0.038	26.030	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	299	LEU	0	0.020	0.006	18.564	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	300	SER	0	-0.041	-0.066	22.197	0.001	0.001	0.000	0.000	0.000	0.000
299	A	301	ARG	1	0.895	0.955	23.590	0.057	0.057	0.000	0.000	0.000	0.000
300	A	302	LEU	0	-0.002	0.013	20.360	0.003	0.003	0.000	0.000	0.000	0.000
301	A	303	TYR	0	0.029	-0.008	15.565	0.000	0.000	0.000	0.000	0.000	0.000
302	A	304	ALA	0	0.028	0.019	21.854	0.006	0.006	0.000	0.000	0.000	0.000
303	A	305	LEU	0	0.002	0.001	25.258	0.004	0.004	0.000	0.000	0.000	0.000
304	A	306	PHE	0	0.003	-0.003	18.820	0.003	0.003	0.000	0.000	0.000	0.000
305	A	307	ALA	0	-0.001	-0.012	22.613	0.004	0.004	0.000	0.000	0.000	0.000
306	A	308	GLN	0	-0.021	-0.004	23.739	0.006	0.006	0.000	0.000	0.000	0.000
307	A	309	ALA	0	-0.002	-0.005	23.966	0.002	0.002	0.000	0.000	0.000	0.000
308	A	310	CYS	0	-0.057	-0.021	21.699	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	311	LEU	0	-0.009	0.026	24.265	0.009	0.009	0.000	0.000	0.000	0.000
310	A	312	PRO	0	0.057	0.037	27.593	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	313	PRO	0	-0.008	-0.002	30.186	0.001	0.001	0.000	0.000	0.000	0.000
312	A	314	TRP	0	-0.014	0.004	33.616	0.005	0.005	0.000	0.000	0.000	0.000
313	A	315	SER	0	-0.025	-0.012	36.218	0.002	0.002	0.000	0.000	0.000	0.000
314	A	316	LYS	1	0.957	0.955	38.113	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	317	MET	0	0.001	0.021	40.500	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.978	0.975	39.663	0.024	0.024	0.000	0.000	0.000	0.000
317	A	319	ASN	0	-0.031	-0.035	38.807	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	320	ASP	-1	-0.837	-0.911	39.501	-0.016	-0.016	0.000	0.000	0.000	0.000
319	A	321	HIS	0	-0.046	-0.008	34.298	0.001	0.001	0.000	0.000	0.000	0.000
320	A	322	ILE	0	-0.023	-0.022	30.613	0.001	0.001	0.000	0.000	0.000	0.000
321	A	323	GLU	-1	-0.714	-0.814	34.141	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	324	PRO	0	0.023	0.027	33.508	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	325	ILE	0	-0.013	0.004	28.736	0.004	0.004	0.000	0.000	0.000	0.000
324	A	326	GLU	-1	-0.762	-0.863	32.807	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	327	TRP	0	0.043	0.007	28.725	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	328	ASP	-1	-0.737	-0.839	33.832	-0.032	-0.032	0.000	0.000	0.000	0.000
327	A	329	VAL	0	-0.045	-0.015	35.422	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	330	MET	0	-0.080	0.009	38.108	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-0.765	-0.880	37.666	-0.036	-0.036	0.000	0.000	0.000	0.000
330	A	332	ASN	0	0.045	-0.005	32.321	0.000	0.000	0.000	0.000	0.000	0.000
331	A	333	PRO	0	0.034	0.037	32.926	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	334	PHE	0	-0.008	-0.008	28.906	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	335	THR	0	0.012	0.011	28.634	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	336	ASP	-1	-0.858	-0.924	29.179	-0.079	-0.079	0.000	0.000	0.000	0.000
335	A	337	LEU	0	-0.093	-0.050	24.569	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	338	VAL	0	0.039	0.030	22.056	-0.015	-0.015	0.000	0.000	0.000	0.000
337	A	339	SER	0	-0.009	-0.001	24.604	0.007	0.007	0.000	0.000	0.000	0.000
338	A	340	LEU	0	-0.021	-0.011	25.106	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	341	GLN	0	0.012	-0.007	27.776	0.010	0.010	0.000	0.000	0.000	0.000
340	A	342	PRO	0	-0.013	0.013	31.427	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	343	SER	0	-0.025	-0.018	33.674	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	344	LYS	1	0.897	0.942	36.200	0.052	0.052	0.000	0.000	0.000	0.000
343	A	345	GLY	0	0.079	0.054	37.535	0.002	0.002	0.000	0.000	0.000	0.000
344	A	346	MET	0	-0.022	0.015	33.446	0.004	0.004	0.000	0.000	0.000	0.000
345	A	347	VAL	0	0.021	0.006	28.351	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	348	HIS	0	-0.039	-0.019	28.567	0.000	0.000	0.000	0.000	0.000	0.000
347	A	349	ILE	0	-0.034	-0.025	22.771	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	350	PRO	0	0.008	0.009	21.090	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	351	LYS	1	0.848	0.895	20.519	0.108	0.108	0.000	0.000	0.000	0.000
350	A	352	GLY	0	0.006	0.020	17.788	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	353	LYS	1	0.824	0.884	11.515	0.493	0.493	0.000	0.000	0.000	0.000
352	A	354	GLY	0	0.017	0.018	12.671	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	355	ILE	0	-0.004	-0.012	13.350	0.045	0.045	0.000	0.000	0.000	0.000
354	A	356	GLY	0	-0.029	-0.008	16.249	0.026	0.026	0.000	0.000	0.000	0.000
355	A	357	THR	0	-0.025	-0.026	17.867	0.015	0.015	0.000	0.000	0.000	0.000
356	A	358	GLU	-1	-0.895	-0.937	17.348	-0.317	-0.317	0.000	0.000	0.000	0.000
357	A	359	ILE	0	-0.049	-0.022	18.636	0.025	0.025	0.000	0.000	0.000	0.000
358	A	360	ASN	0	0.054	0.021	21.122	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	361	MET	0	0.027	-0.012	21.312	0.011	0.011	0.000	0.000	0.000	0.000
360	A	362	GLU	-1	-0.835	-0.885	24.246	-0.088	-0.088	0.000	0.000	0.000	0.000
361	A	363	ILE	0	-0.027	-0.002	27.494	0.009	0.009	0.000	0.000	0.000	0.000
362	A	364	VAL	0	0.006	-0.002	23.101	0.009	0.009	0.000	0.000	0.000	0.000
363	A	365	ASN	0	-0.066	-0.047	25.005	0.010	0.010	0.000	0.000	0.000	0.000
364	A	366	ARG	1	0.800	0.900	28.233	0.086	0.086	0.000	0.000	0.000	0.000
365	A	367	TYR	0	-0.004	-0.007	30.532	0.005	0.005	0.000	0.000	0.000	0.000
366	A	368	LYS	1	0.979	0.997	28.195	0.070	0.070	0.000	0.000	0.000	0.000
367	A	369	TRP	0	-0.024	-0.021	30.075	0.004	0.004	0.000	0.000	0.000	0.000
368	A	370	ASP	-1	-0.862	-0.913	31.788	-0.030	-0.030	0.000	0.000	0.000	0.000
369	A	371	GLY	0	-0.034	-0.014	33.293	0.001	0.001	0.000	0.000	0.000	0.000
370	A	372	SER	0	-0.077	-0.045	34.076	0.006	0.006	0.000	0.000	0.000	0.000
371	A	373	ALA	0	0.003	-0.014	37.082	0.000	0.000	0.000	0.000	0.000	0.000
372	A	374	TYR	0	0.009	0.009	34.558	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	375	GLU	-1	-0.881	-0.916	39.985	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)