FMO DATABASE

FMODB ID: 8NJZY

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	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	373
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6528454.568563
FMO2-HF: Nuclear repulsion	6379564.368744
FMO2-HF: Total energy	-148890.199819
FMO2-MP2: Total energy	-149322.778765

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.
-13.373	-5.793	3.143	-4.417	-6.302	-0.018

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 : 0.040 / q_NPA : 0.017

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	0.817	0.916	3.132	-4.003	-0.968	-0.011	-1.593	-1.430	0.001
4	A	6	ILE	0	0.012	0.001	5.130	-0.972	-0.953	-0.001	-0.006	-0.011	0.000
5	A	7	VAL	0	-0.020	-0.012	6.690	0.094	0.094	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.833	0.888	9.411	0.325	0.325	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.011	-0.005	12.603	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.809	-0.853	15.415	-0.228	-0.228	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.032	-0.031	18.564	0.007	0.007	0.000	0.000	0.000	0.000
10	A	12	PHE	0	0.021	0.005	19.168	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.006	0.012	24.270	0.004	0.004	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.019	0.002	26.235	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.004	-0.017	29.680	0.006	0.006	0.000	0.000	0.000	0.000
14	A	16	HIS	0	0.008	0.002	33.449	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.957	0.980	36.168	0.023	0.023	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.052	-0.006	39.292	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.907	-0.948	41.590	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.747	0.851	44.109	0.028	0.028	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.035	-0.017	44.257	0.000	0.000	0.000	0.000	0.000	0.000
20	A	22	TYR	0	-0.005	-0.002	38.902	0.001	0.001	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.006	-0.002	44.023	0.000	0.000	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.781	-0.881	42.091	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.052	0.023	45.532	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.064	-0.018	43.366	0.002	0.002	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.003	0.008	45.472	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.089	-0.059	44.874	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.877	0.935	39.163	0.006	0.006	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.826	0.873	41.746	0.008	0.008	0.000	0.000	0.000	0.000
29	A	31	TYR	0	-0.055	-0.055	36.286	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.776	0.865	34.224	0.023	0.023	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.010	-0.011	31.561	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	CYS	0	-0.015	0.009	26.518	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	35	TYR	0	0.016	-0.023	22.853	0.000	0.000	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.057	0.034	21.314	0.006	0.006	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.067	-0.038	17.458	0.005	0.005	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.846	0.904	13.893	0.299	0.299	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.004	0.000	10.660	0.015	0.015	0.000	0.000	0.000	0.000
38	A	40	ILE	0	0.019	0.002	9.544	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.040	-0.032	5.219	-0.213	-0.090	-0.001	-0.021	-0.100	0.000
40	A	42	GLU	-1	-0.816	-0.913	2.562	-4.844	-2.333	0.747	-1.375	-1.883	-0.018
41	A	43	SER	0	-0.041	-0.019	2.133	-0.448	0.339	2.376	-1.201	-1.962	-0.001
42	A	44	GLY	0	-0.004	0.008	4.114	0.066	0.291	0.004	-0.061	-0.169	0.000
43	A	45	ILE	0	-0.007	0.008	3.279	-0.274	0.224	0.027	-0.091	-0.433	0.000
44	A	46	ASP	-1	-0.772	-0.870	6.791	-0.419	-0.419	0.000	0.000	0.000	0.000
45	A	47	GLY	0	-0.027	-0.005	9.799	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	48	TRP	0	0.043	0.010	12.216	0.048	0.048	0.000	0.000	0.000	0.000
47	A	49	GLY	0	-0.005	-0.005	15.983	0.018	0.018	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.745	-0.845	18.489	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	51	CYS	0	-0.066	-0.027	22.299	0.015	0.015	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.074	0.021	25.283	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.829	-0.899	29.003	0.023	0.023	0.000	0.000	0.000	0.000
52	A	54	TRP	0	0.026	0.006	31.351	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.015	0.006	29.468	0.003	0.003	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.003	0.006	30.584	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.009	0.007	31.110	0.002	0.002	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.014	0.000	26.115	0.007	0.007	0.000	0.000	0.000	0.000
57	A	59	HIS	0	0.092	0.059	25.108	0.006	0.006	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.026	0.002	25.992	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.010	0.003	26.517	0.006	0.006	0.000	0.000	0.000	0.000
60	A	62	PHE	0	0.035	-0.003	19.866	0.013	0.013	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.035	-0.034	21.748	0.009	0.009	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.902	0.962	22.837	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.901	0.961	22.774	-0.064	-0.064	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.006	0.014	18.829	0.016	0.016	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.037	0.013	16.613	0.023	0.023	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.006	-0.009	16.438	0.016	0.016	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.016	0.006	17.003	0.028	0.028	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.031	0.014	13.621	0.059	0.059	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.010	0.016	12.008	0.056	0.056	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.013	0.003	9.201	0.030	0.030	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.816	0.908	9.425	-0.157	-0.157	0.000	0.000	0.000	0.000
72	A	74	GLN	0	0.029	0.004	4.483	-1.039	-0.943	-0.001	-0.033	-0.062	0.000
73	A	75	ALA	0	0.069	0.022	7.173	-0.215	-0.215	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.024	0.016	7.276	-0.180	-0.180	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.017	-0.006	8.147	-0.092	-0.092	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.833	0.885	11.488	-0.272	-0.272	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.054	0.024	13.384	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	80	SER	0	0.024	0.011	15.617	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.039	-0.008	11.923	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.032	0.018	16.390	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.949	0.979	18.806	-0.186	-0.186	0.000	0.000	0.000	0.000
82	A	84	THR	0	-0.075	-0.041	19.261	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.029	0.011	17.805	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.030	-0.032	22.046	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.842	0.937	23.774	-0.181	-0.181	0.000	0.000	0.000	0.000
86	A	88	TRP	0	-0.073	-0.032	20.390	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	89	HIS	0	0.066	0.007	25.554	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	90	GLN	0	0.049	0.020	25.021	0.002	0.002	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.815	0.904	25.056	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.038	0.012	22.331	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.031	-0.013	20.796	0.003	0.003	0.000	0.000	0.000	0.000
92	A	94	SER	0	0.047	0.007	20.033	0.009	0.009	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.031	0.032	20.064	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.018	-0.008	15.465	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	97	SER	0	-0.051	-0.034	15.515	0.006	0.006	0.000	0.000	0.000	0.000
96	A	98	MET	0	-0.006	0.030	15.804	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.040	0.031	13.951	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.034	-0.034	10.885	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.044	-0.030	10.829	0.031	0.031	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.775	-0.879	11.942	-0.273	-0.273	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.016	-0.006	6.179	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.024	-0.015	7.296	-0.117	-0.117	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.000	0.008	8.166	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.809	0.886	7.928	0.396	0.396	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.048	-0.024	3.709	-0.357	-0.162	0.004	-0.035	-0.163	0.000
106	A	108	ALA	0	-0.045	-0.014	4.946	-0.151	-0.060	-0.001	-0.001	-0.089	0.000
107	A	109	ASP	-1	-0.824	-0.882	7.520	-0.424	-0.424	0.000	0.000	0.000	0.000
108	A	110	CYS	0	-0.036	-0.022	9.223	0.080	0.080	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.022	-0.010	12.352	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.013	-0.008	14.510	0.017	0.017	0.000	0.000	0.000	0.000
111	A	113	CYS	0	-0.024	-0.004	15.723	0.026	0.026	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.817	-0.871	15.225	-0.106	-0.106	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.009	-0.007	10.787	0.028	0.028	0.000	0.000	0.000	0.000
114	A	116	TRP	0	-0.070	-0.055	14.269	0.033	0.033	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.002	0.006	17.599	0.014	0.014	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.002	0.015	19.300	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.791	0.855	20.207	0.082	0.082	0.000	0.000	0.000	0.000
118	A	120	TYR	0	-0.027	-0.017	23.739	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.801	0.906	26.932	0.011	0.011	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.727	-0.833	25.278	-0.068	-0.068	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.883	-0.937	27.820	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	124	ILE	0	-0.034	-0.021	28.273	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.046	0.028	31.217	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.035	-0.025	32.313	0.001	0.001	0.000	0.000	0.000	0.000
125	A	127	TYR	0	0.026	0.027	35.258	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.001	0.010	37.542	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.056	-0.057	37.650	0.003	0.003	0.000	0.000	0.000	0.000
128	A	130	PHE	0	0.009	-0.014	39.570	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	131	GLN	0	-0.002	-0.017	40.168	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.048	0.011	43.510	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.029	0.020	47.109	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	SER	0	0.039	-0.009	47.547	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.770	-0.865	49.636	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.087	-0.050	52.123	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.068	0.020	55.230	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.014	-0.001	56.436	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	TRP	0	0.017	0.022	51.248	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	ILE	0	0.065	0.041	52.296	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	SER	0	0.007	-0.007	53.454	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.900	0.965	50.496	0.013	0.013	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.013	-0.017	48.865	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.043	0.011	49.138	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.010	-0.013	50.649	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.008	-0.007	43.600	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.058	0.019	45.976	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.829	-0.900	46.640	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.061	-0.029	45.801	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	150	GLN	0	0.035	0.019	41.661	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.036	0.018	43.421	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.816	0.893	45.692	0.020	0.020	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.839	0.925	40.076	0.032	0.032	0.000	0.000	0.000	0.000
152	A	154	GLY	0	-0.001	-0.003	41.068	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	PHE	0	-0.030	-0.024	37.067	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.908	-0.953	41.914	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.020	-0.013	40.454	0.003	0.003	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.011	-0.005	41.476	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.795	0.894	38.095	0.005	0.005	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.028	-0.011	42.989	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.759	0.859	40.988	0.005	0.005	0.000	0.000	0.000	0.000
160	A	162	ILE	0	-0.045	-0.027	46.863	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.026	-0.001	48.666	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.053	0.031	50.420	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.067	-0.037	51.076	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.023	0.001	54.841	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	PHE	0	0.104	0.031	56.165	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.928	0.951	57.500	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.888	-0.906	56.701	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.699	-0.835	52.976	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.026	0.016	54.823	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.840	0.912	57.231	0.004	0.004	0.000	0.000	0.000	0.000
171	A	173	HIS	0	0.010	0.023	49.234	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.061	0.028	50.292	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	ASN	0	-0.036	-0.023	53.708	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.011	-0.006	55.770	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.005	0.006	49.550	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	GLN	0	0.016	0.007	52.541	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.093	-0.053	54.390	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.022	-0.003	53.316	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.020	-0.007	49.888	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.028	0.021	51.635	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.003	-0.019	51.788	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.019	-0.005	50.039	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.058	-0.007	46.141	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	THR	0	0.002	0.013	43.880	0.002	0.002	0.000	0.000	0.000	0.000
185	A	187	MET	0	-0.017	-0.018	45.331	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.021	0.005	40.735	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.002	0.000	44.999	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.753	-0.871	41.830	0.002	0.002	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.021	0.009	45.043	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	ASN	0	-0.044	-0.018	41.106	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	193	GLN	0	-0.007	-0.028	40.788	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.062	-0.026	45.758	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.043	-0.012	49.139	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.756	-0.882	50.674	0.011	0.011	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.057	0.004	52.781	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.016	-0.009	53.662	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.076	-0.051	54.917	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.015	0.010	51.517	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	PHE	0	0.043	0.010	53.435	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.899	0.962	55.701	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	203	TRP	0	0.013	-0.004	53.334	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.700	-0.798	55.012	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.824	0.910	56.692	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	TYR	0	0.019	0.008	56.792	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	PHE	0	0.032	0.006	51.088	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.034	-0.027	55.081	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.977	-0.977	57.772	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	210	TRP	0	-0.083	-0.042	53.758	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	THR	0	0.007	-0.006	53.251	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	ASN	0	-0.001	0.001	49.908	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	ILE	0	-0.022	-0.005	48.570	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.000	0.003	44.689	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	TRP	0	-0.077	-0.070	38.258	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	LEU	0	0.008	0.016	45.262	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.770	-0.878	39.146	0.003	0.003	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.770	-0.885	39.379	0.015	0.015	0.000	0.000	0.000	0.000
217	A	219	PRO	0	-0.011	0.007	43.420	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.010	0.007	46.229	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	PRO	0	0.060	0.050	45.080	0.001	0.001	0.000	0.000	0.000	0.000
220	A	222	PHE	0	-0.007	-0.031	41.112	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.929	-0.956	43.730	0.026	0.026	0.000	0.000	0.000	0.000
222	A	224	GLN	0	-0.061	-0.034	45.589	0.003	0.003	0.000	0.000	0.000	0.000
223	A	225	PRO	0	0.035	0.007	43.524	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	226	GLN	0	0.005	0.004	45.771	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.799	-0.889	49.187	0.018	0.018	0.000	0.000	0.000	0.000
226	A	228	TYR	0	0.006	-0.013	44.252	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	229	ALA	0	-0.021	-0.002	47.274	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	MET	0	-0.045	-0.017	48.459	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.002	0.003	49.322	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.836	0.892	44.228	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	233	SER	0	-0.113	-0.062	49.403	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.832	0.923	52.242	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.008	-0.004	50.106	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	236	SER	0	-0.042	-0.047	52.244	0.001	0.001	0.000	0.000	0.000	0.000
235	A	237	VAL	0	-0.032	-0.016	48.575	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.019	-0.005	44.320	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	VAL	0	0.021	0.010	44.579	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	240	ALA	0	-0.011	-0.001	40.023	0.002	0.002	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.068	0.015	39.280	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.011	-0.002	37.085	0.002	0.002	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.869	-0.908	34.630	0.011	0.011	0.000	0.000	0.000	0.000
242	A	244	ASN	0	-0.026	-0.021	33.970	0.002	0.002	0.000	0.000	0.000	0.000
243	A	245	MET	0	-0.029	0.003	33.882	0.005	0.005	0.000	0.000	0.000	0.000
244	A	246	LYS	1	0.938	0.951	30.504	-0.044	-0.044	0.000	0.000	0.000	0.000
245	A	247	GLY	0	0.025	0.008	28.852	0.007	0.007	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.035	0.011	27.300	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	249	ALA	0	-0.003	-0.012	30.443	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	250	GLN	0	0.022	0.012	32.655	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	251	TYR	0	0.035	-0.005	31.687	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	252	VAL	0	0.014	0.018	33.815	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	253	PRO	0	-0.009	0.020	36.489	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	254	LEU	0	0.076	0.025	37.973	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	255	LEU	0	-0.008	0.003	35.982	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.020	-0.023	39.774	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	GLN	0	-0.095	-0.066	41.914	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.892	0.952	43.197	-0.028	-0.028	0.000	0.000	0.000	0.000
257	A	259	CYS	0	-0.044	-0.010	42.515	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.014	0.005	39.264	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	261	ASP	-1	-0.810	-0.879	42.064	0.014	0.014	0.000	0.000	0.000	0.000
260	A	262	ILE	0	-0.043	-0.025	37.143	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	ILE	0	0.005	0.017	32.150	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	GLN	0	-0.041	-0.043	34.311	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	265	PRO	0	0.036	0.028	29.628	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	ASP	-1	-0.729	-0.854	29.256	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	VAL	0	0.021	0.008	23.275	0.008	0.008	0.000	0.000	0.000	0.000
266	A	268	MET	0	-0.052	0.015	25.352	0.007	0.007	0.000	0.000	0.000	0.000
267	A	269	HIS	0	-0.036	0.003	26.883	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	VAL	0	-0.025	0.007	25.589	0.006	0.006	0.000	0.000	0.000	0.000
269	A	271	ASN	0	-0.071	-0.067	24.401	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.005	0.000	21.401	0.012	0.012	0.000	0.000	0.000	0.000
271	A	273	ILE	0	-0.017	-0.005	18.065	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.798	-0.859	17.473	0.137	0.137	0.000	0.000	0.000	0.000
273	A	275	GLU	-1	-0.728	-0.865	20.470	0.107	0.107	0.000	0.000	0.000	0.000
274	A	276	PHE	0	0.022	0.017	23.635	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	277	ARG	1	0.932	0.967	19.392	-0.051	-0.051	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.888	-0.938	23.915	0.092	0.092	0.000	0.000	0.000	0.000
277	A	279	CYS	0	-0.115	-0.050	26.154	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	280	LEU	0	0.015	0.013	26.625	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	281	GLN	0	-0.008	-0.013	26.029	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.029	-0.009	29.171	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	283	ALA	0	0.021	0.005	31.690	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	284	ARG	1	0.764	0.852	31.304	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	285	TYR	0	-0.032	-0.021	28.641	0.000	0.000	0.000	0.000	0.000	0.000
284	A	286	PHE	0	-0.023	-0.013	34.547	0.000	0.000	0.000	0.000	0.000	0.000
285	A	287	GLY	0	-0.036	0.000	37.033	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	288	VAL	0	-0.063	-0.025	36.785	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	289	ARG	1	0.933	0.965	36.343	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	290	ALA	0	-0.001	-0.014	32.266	0.003	0.003	0.000	0.000	0.000	0.000
289	A	291	SER	0	-0.055	-0.032	33.509	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	292	ALA	0	0.013	-0.004	29.768	0.001	0.001	0.000	0.000	0.000	0.000
291	A	293	HIS	1	0.821	0.888	31.749	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	294	ALA	0	-0.023	-0.035	29.827	0.001	0.001	0.000	0.000	0.000	0.000
293	A	295	TYR	0	-0.111	-0.047	31.359	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.824	-0.909	31.300	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	297	GLY	0	0.000	-0.003	27.772	0.002	0.002	0.000	0.000	0.000	0.000
296	A	298	SER	0	-0.099	-0.068	26.229	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	299	LEU	0	0.025	0.011	18.695	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	300	SER	0	-0.035	-0.061	22.515	0.003	0.003	0.000	0.000	0.000	0.000
299	A	301	ARG	1	0.887	0.964	24.008	0.043	0.043	0.000	0.000	0.000	0.000
300	A	302	LEU	0	0.003	0.016	20.999	0.003	0.003	0.000	0.000	0.000	0.000
301	A	303	TYR	0	0.014	-0.021	15.671	0.002	0.002	0.000	0.000	0.000	0.000
302	A	304	ALA	0	0.019	0.006	22.254	0.009	0.009	0.000	0.000	0.000	0.000
303	A	305	LEU	0	0.005	0.006	25.694	0.004	0.004	0.000	0.000	0.000	0.000
304	A	306	PHE	0	0.011	-0.002	19.090	0.003	0.003	0.000	0.000	0.000	0.000
305	A	307	ALA	0	-0.010	-0.005	22.975	0.005	0.005	0.000	0.000	0.000	0.000
306	A	308	GLN	0	-0.011	-0.015	24.138	0.007	0.007	0.000	0.000	0.000	0.000
307	A	309	ALA	0	0.009	-0.001	24.289	0.001	0.001	0.000	0.000	0.000	0.000
308	A	310	CYS	0	-0.086	-0.038	21.743	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	311	LEU	0	0.004	0.029	24.288	0.010	0.010	0.000	0.000	0.000	0.000
310	A	312	PRO	0	0.035	0.023	27.708	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	313	PRO	0	-0.012	-0.012	30.459	0.000	0.000	0.000	0.000	0.000	0.000
312	A	314	TRP	0	-0.054	-0.023	33.905	0.005	0.005	0.000	0.000	0.000	0.000
313	A	315	SER	0	-0.032	-0.019	36.591	0.002	0.002	0.000	0.000	0.000	0.000
314	A	316	LYS	1	0.965	0.960	38.368	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	317	MET	0	-0.012	0.010	40.823	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.966	0.972	40.136	0.012	0.012	0.000	0.000	0.000	0.000
317	A	319	ASN	0	-0.016	-0.019	39.030	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	320	ASP	-1	-0.801	-0.889	39.520	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	321	HIS	0	-0.030	0.001	34.348	0.001	0.001	0.000	0.000	0.000	0.000
320	A	322	ILE	0	-0.021	-0.020	30.812	0.002	0.002	0.000	0.000	0.000	0.000
321	A	323	GLU	-1	-0.685	-0.803	34.491	0.005	0.005	0.000	0.000	0.000	0.000
322	A	324	PRO	0	0.010	0.027	33.606	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	325	ILE	0	-0.022	0.000	29.142	0.004	0.004	0.000	0.000	0.000	0.000
324	A	326	GLU	-1	-0.725	-0.836	33.195	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	327	TRP	0	0.036	0.001	28.808	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	328	ASP	-1	-0.716	-0.826	34.305	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	329	VAL	0	-0.051	-0.015	35.819	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	330	MET	0	-0.071	0.014	38.586	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-0.735	-0.871	38.357	-0.030	-0.030	0.000	0.000	0.000	0.000
330	A	332	ASN	0	0.036	0.001	32.867	0.000	0.000	0.000	0.000	0.000	0.000
331	A	333	PRO	0	0.022	0.025	33.356	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	334	PHE	0	-0.019	-0.018	29.354	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	335	THR	0	0.028	0.023	28.936	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	336	ASP	-1	-0.824	-0.888	29.154	-0.064	-0.064	0.000	0.000	0.000	0.000
335	A	337	LEU	0	-0.042	-0.038	24.937	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	338	VAL	0	0.017	0.013	22.551	-0.014	-0.014	0.000	0.000	0.000	0.000
337	A	339	SER	0	-0.001	0.008	24.695	0.009	0.009	0.000	0.000	0.000	0.000
338	A	340	LEU	0	-0.041	-0.026	25.384	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	341	GLN	0	0.011	-0.012	28.139	0.009	0.009	0.000	0.000	0.000	0.000
340	A	342	PRO	0	-0.001	0.015	31.756	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	343	SER	0	-0.029	-0.020	33.881	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	344	LYS	1	0.873	0.938	36.322	0.038	0.038	0.000	0.000	0.000	0.000
343	A	345	GLY	0	0.080	0.048	37.908	0.001	0.001	0.000	0.000	0.000	0.000
344	A	346	MET	0	-0.026	0.016	33.549	0.003	0.003	0.000	0.000	0.000	0.000
345	A	347	VAL	0	0.023	0.001	28.568	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	348	HIS	0	-0.042	-0.022	28.524	0.000	0.000	0.000	0.000	0.000	0.000
347	A	349	ILE	0	-0.016	-0.009	23.010	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	350	PRO	0	-0.016	-0.005	21.091	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	351	LYS	1	0.866	0.909	20.330	0.084	0.084	0.000	0.000	0.000	0.000
350	A	352	GLY	0	0.003	0.019	17.821	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	353	LYS	1	0.827	0.881	11.594	0.405	0.405	0.000	0.000	0.000	0.000
352	A	354	GLY	0	0.029	0.017	12.478	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	355	ILE	0	-0.018	-0.019	13.193	0.043	0.043	0.000	0.000	0.000	0.000
354	A	356	GLY	0	-0.018	-0.002	16.225	0.021	0.021	0.000	0.000	0.000	0.000
355	A	357	THR	0	-0.043	-0.032	18.106	0.013	0.013	0.000	0.000	0.000	0.000
356	A	358	GLU	-1	-0.878	-0.939	17.477	-0.266	-0.266	0.000	0.000	0.000	0.000
357	A	359	ILE	0	-0.036	-0.007	18.702	0.023	0.023	0.000	0.000	0.000	0.000
358	A	360	ASN	0	0.032	0.015	21.318	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	361	MET	0	0.012	-0.015	21.486	0.011	0.011	0.000	0.000	0.000	0.000
360	A	362	GLU	-1	-0.820	-0.865	24.387	-0.078	-0.078	0.000	0.000	0.000	0.000
361	A	363	ILE	0	-0.027	-0.010	27.839	0.007	0.007	0.000	0.000	0.000	0.000
362	A	364	VAL	0	-0.012	-0.010	23.260	0.007	0.007	0.000	0.000	0.000	0.000
363	A	365	ASN	0	-0.076	-0.051	25.268	0.007	0.007	0.000	0.000	0.000	0.000
364	A	366	ARG	1	0.794	0.883	28.465	0.076	0.076	0.000	0.000	0.000	0.000
365	A	367	TYR	0	0.018	0.005	30.620	0.004	0.004	0.000	0.000	0.000	0.000
366	A	368	LYS	1	0.953	0.987	28.054	0.069	0.069	0.000	0.000	0.000	0.000
367	A	369	TRP	0	-0.054	-0.031	30.130	0.003	0.003	0.000	0.000	0.000	0.000
368	A	370	ASP	-1	-0.831	-0.902	31.553	-0.032	-0.032	0.000	0.000	0.000	0.000
369	A	371	GLY	0	-0.020	-0.008	33.418	0.000	0.000	0.000	0.000	0.000	0.000
370	A	372	SER	0	-0.080	-0.056	34.221	0.005	0.005	0.000	0.000	0.000	0.000
371	A	373	ALA	0	0.000	-0.011	37.105	0.001	0.001	0.000	0.000	0.000	0.000
372	A	374	TYR	0	0.001	0.001	34.752	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	375	GLU	-1	-0.871	-0.912	39.937	-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)