FMO DATABASE

FMODB ID: G67K1

Calculation Name: 3ZXX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZXX

Chain ID: A

ChEMBL ID:

UniProt ID: Q52QI9

Base Structure: X-ray

Registration Date: 2023-06-26

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	269
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3439211.54532
FMO2-HF: Nuclear repulsion	3339438.119563
FMO2-HF: Total energy	-99773.425757
FMO2-MP2: Total energy	-100062.83538

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:11:LEU)

Summations of interaction energy for fragment #1(A:11: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.
-2.29	1.122	-0.028	-1.415	-1.97	-0.002

Interaction energy analysis for fragmet #1(A:11:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.022

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	13	GLY	0	0.063	0.034	3.619	-2.972	-0.260	-0.032	-1.333	-1.347	-0.002
4	A	14	ASP	-1	-0.833	-0.922	5.686	2.671	2.671	0.000	0.000	0.000	0.000
5	A	15	HIS	0	0.006	-0.013	8.353	-0.219	-0.219	0.000	0.000	0.000	0.000
6	A	16	ASN	0	-0.126	-0.067	11.621	-0.283	-0.283	0.000	0.000	0.000	0.000
7	A	17	ILE	0	-0.061	-0.028	9.816	-0.120	-0.120	0.000	0.000	0.000	0.000
8	A	18	ARG	1	0.886	0.943	12.294	-0.221	-0.221	0.000	0.000	0.000	0.000
9	A	19	VAL	0	0.028	0.018	12.315	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	20	ALA	0	0.010	-0.002	15.443	0.013	0.013	0.000	0.000	0.000	0.000
11	A	21	ILE	0	-0.020	-0.009	17.186	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	22	LEU	0	-0.013	-0.004	20.547	0.011	0.011	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.761	-0.858	24.128	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	24	GLY	0	0.021	-0.012	26.174	0.007	0.007	0.000	0.000	0.000	0.000
15	A	25	PRO	0	-0.040	-0.028	26.995	0.005	0.005	0.000	0.000	0.000	0.000
16	A	26	VAL	0	0.012	0.013	21.953	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.848	-0.933	25.166	0.038	0.038	0.000	0.000	0.000	0.000
18	A	28	ILE	0	-0.006	-0.023	22.083	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	29	ALA	0	-0.001	0.011	22.921	0.012	0.012	0.000	0.000	0.000	0.000
20	A	30	HIS	0	-0.045	-0.008	21.313	0.005	0.005	0.000	0.000	0.000	0.000
21	A	31	PRO	0	0.024	-0.009	21.624	0.011	0.011	0.000	0.000	0.000	0.000
22	A	32	CYS	0	-0.053	-0.015	17.107	0.013	0.013	0.000	0.000	0.000	0.000
23	A	33	PHE	0	0.033	0.015	16.539	0.009	0.009	0.000	0.000	0.000	0.000
24	A	34	GLN	0	0.005	0.015	18.183	0.027	0.027	0.000	0.000	0.000	0.000
25	A	35	GLY	0	-0.020	-0.014	15.624	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	36	ALA	0	-0.019	-0.002	14.250	0.065	0.065	0.000	0.000	0.000	0.000
27	A	37	ASP	-1	-0.879	-0.914	14.198	0.401	0.401	0.000	0.000	0.000	0.000
28	A	38	LEU	0	0.002	0.005	16.029	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	39	THR	0	-0.032	-0.012	18.846	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	40	VAL	0	0.011	0.011	21.908	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.034	-0.019	24.000	0.001	0.001	0.000	0.000	0.000	0.000
32	A	42	PRO	0	0.003	0.007	26.993	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	43	THR	0	0.049	0.022	30.649	0.000	0.000	0.000	0.000	0.000	0.000
34	A	44	LEU	0	-0.049	-0.014	32.594	0.001	0.001	0.000	0.000	0.000	0.000
35	A	45	ALA	0	0.032	0.007	35.222	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	46	PRO	0	0.039	0.025	37.901	0.000	0.000	0.000	0.000	0.000	0.000
37	A	47	THR	0	-0.058	-0.027	39.045	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	48	ALA	0	0.010	-0.013	40.221	0.000	0.000	0.000	0.000	0.000	0.000
39	A	49	ALA	0	0.016	-0.015	40.959	0.000	0.000	0.000	0.000	0.000	0.000
40	A	50	ARG	1	0.773	0.836	37.172	0.012	0.012	0.000	0.000	0.000	0.000
41	A	51	SER	0	0.001	0.007	37.812	0.000	0.000	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.781	-0.906	35.543	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	53	GLY	0	0.063	0.021	32.394	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	54	PHE	0	-0.072	-0.034	30.110	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	55	MET	0	-0.052	-0.001	28.528	0.003	0.003	0.000	0.000	0.000	0.000
46	A	56	SER	0	0.009	-0.021	25.203	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	57	ALA	0	-0.020	-0.012	27.587	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	58	HIS	0	-0.005	0.004	24.537	0.000	0.000	0.000	0.000	0.000	0.000
49	A	59	GLY	0	0.050	0.026	23.642	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	60	THR	0	0.027	-0.006	22.175	0.005	0.005	0.000	0.000	0.000	0.000
51	A	61	HIS	0	0.016	0.042	20.248	0.003	0.003	0.000	0.000	0.000	0.000
52	A	62	VAL	0	0.046	0.030	19.290	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.014	0.007	17.760	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	64	SER	0	-0.037	-0.039	16.316	0.002	0.002	0.000	0.000	0.000	0.000
55	A	65	ILE	0	0.036	0.032	14.183	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	66	ILE	0	-0.040	-0.007	11.741	-0.074	-0.074	0.000	0.000	0.000	0.000
57	A	67	PHE	0	-0.005	-0.018	11.348	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	68	GLY	0	0.039	0.035	13.426	0.057	0.057	0.000	0.000	0.000	0.000
59	A	69	GLN	0	-0.048	-0.030	12.058	0.029	0.029	0.000	0.000	0.000	0.000
60	A	70	PRO	0	-0.005	-0.005	8.764	-0.080	-0.080	0.000	0.000	0.000	0.000
61	A	71	GLU	-1	-0.940	-0.971	11.527	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	72	THR	0	-0.035	-0.008	14.608	0.006	0.006	0.000	0.000	0.000	0.000
63	A	73	SER	0	-0.052	-0.041	16.417	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.007	-0.019	15.572	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	75	PRO	0	-0.024	0.000	11.358	0.021	0.021	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.027	0.031	11.621	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	77	ILE	0	-0.093	-0.046	7.645	-0.111	-0.111	0.000	0.000	0.000	0.000
68	A	78	ALA	0	-0.052	-0.037	6.840	-0.430	-0.430	0.000	0.000	0.000	0.000
69	A	79	PRO	0	-0.019	-0.001	6.908	0.227	0.227	0.000	0.000	0.000	0.000
70	A	80	GLN	0	-0.020	-0.012	5.663	-0.249	-0.249	0.000	0.000	0.000	0.000
71	A	81	CYS	0	-0.063	0.000	8.876	0.056	0.056	0.000	0.000	0.000	0.000
72	A	82	ARG	1	0.977	1.011	10.587	-0.364	-0.364	0.000	0.000	0.000	0.000
73	A	83	GLY	0	0.014	-0.010	14.308	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	84	LEU	0	-0.053	-0.033	16.450	0.004	0.004	0.000	0.000	0.000	0.000
75	A	85	ILE	0	0.029	0.010	19.800	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	86	VAL	0	-0.026	-0.022	22.388	0.006	0.006	0.000	0.000	0.000	0.000
77	A	87	PRO	0	-0.003	0.020	25.163	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	88	ILE	0	-0.008	-0.020	27.305	0.002	0.002	0.000	0.000	0.000	0.000
79	A	89	PHE	0	0.015	0.011	29.283	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	90	SER	0	0.000	-0.007	33.094	0.004	0.004	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.834	-0.915	35.865	0.014	0.014	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.869	-0.941	33.554	0.011	0.011	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.825	0.895	35.198	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.850	0.940	37.922	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	95	ARG	1	0.866	0.985	37.016	0.008	0.008	0.000	0.000	0.000	0.000
86	A	96	ILE	0	0.009	0.012	31.913	0.002	0.002	0.000	0.000	0.000	0.000
87	A	97	THR	0	-0.054	-0.021	35.300	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	98	GLN	0	0.028	-0.005	34.325	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.024	-0.004	34.012	0.002	0.002	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.830	-0.903	33.647	0.016	0.016	0.000	0.000	0.000	0.000
91	A	101	LEU	0	0.006	0.004	27.642	0.004	0.004	0.000	0.000	0.000	0.000
92	A	102	ALA	0	0.000	-0.004	29.615	0.003	0.003	0.000	0.000	0.000	0.000
93	A	103	ARG	1	0.973	0.988	30.545	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	104	GLY	0	0.019	0.016	28.579	0.007	0.007	0.000	0.000	0.000	0.000
95	A	105	ILE	0	0.014	-0.004	25.570	0.008	0.008	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.924	-0.964	26.093	0.038	0.038	0.000	0.000	0.000	0.000
97	A	107	ARG	1	0.830	0.912	27.748	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.020	0.013	22.433	0.012	0.012	0.000	0.000	0.000	0.000
99	A	109	VAL	0	0.007	-0.002	22.909	0.014	0.014	0.000	0.000	0.000	0.000
100	A	110	ASN	0	-0.026	-0.018	24.209	0.011	0.011	0.000	0.000	0.000	0.000
101	A	111	ALA	0	-0.053	-0.007	23.197	0.008	0.008	0.000	0.000	0.000	0.000
102	A	112	GLY	0	-0.027	-0.019	21.153	0.024	0.024	0.000	0.000	0.000	0.000
103	A	113	ALA	0	-0.034	-0.012	18.446	0.023	0.023	0.000	0.000	0.000	0.000
104	A	114	HIS	0	0.047	0.033	14.846	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	115	ILE	0	-0.010	-0.006	12.738	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	116	ILE	0	-0.011	-0.005	16.862	0.020	0.020	0.000	0.000	0.000	0.000
107	A	117	ASN	0	0.024	0.030	17.800	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	118	ILE	0	-0.006	-0.012	19.783	0.013	0.013	0.000	0.000	0.000	0.000
109	A	119	SER	0	0.017	-0.012	21.419	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	120	GLY	0	0.019	0.030	23.655	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	121	GLY	0	-0.018	-0.021	27.147	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.785	-0.870	29.847	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.038	-0.018	33.458	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	124	THR	0	-0.105	-0.043	34.796	0.003	0.003	0.000	0.000	0.000	0.000
115	A	125	ASP	-1	-0.971	-0.978	37.127	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	126	PHE	0	-0.058	-0.060	35.760	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	127	GLY	0	-0.011	-0.006	34.018	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.770	-0.873	34.414	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	129	ALA	0	0.013	-0.010	34.237	0.000	0.000	0.000	0.000	0.000	0.000
120	A	130	ASP	-1	-0.914	-0.950	36.330	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	131	GLY	0	-0.002	-0.017	36.570	0.001	0.001	0.000	0.000	0.000	0.000
122	A	132	TRP	0	-0.003	-0.006	35.877	0.002	0.002	0.000	0.000	0.000	0.000
123	A	133	LEU	0	0.010	0.001	30.112	0.003	0.003	0.000	0.000	0.000	0.000
124	A	134	GLU	-1	-0.871	-0.935	31.746	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	135	ASN	0	-0.015	-0.014	32.206	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.020	0.015	29.697	0.003	0.003	0.000	0.000	0.000	0.000
127	A	137	VAL	0	0.003	-0.006	26.761	0.004	0.004	0.000	0.000	0.000	0.000
128	A	138	SER	0	-0.019	-0.014	27.481	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	139	LEU	0	0.004	0.014	27.872	0.002	0.002	0.000	0.000	0.000	0.000
130	A	140	CYS	0	-0.002	0.004	23.572	0.008	0.008	0.000	0.000	0.000	0.000
131	A	141	ARG	1	0.960	0.993	24.129	0.014	0.014	0.000	0.000	0.000	0.000
132	A	142	GLN	0	-0.058	-0.040	25.573	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	143	ASN	0	-0.066	-0.038	24.568	0.008	0.008	0.000	0.000	0.000	0.000
134	A	144	ASN	0	-0.046	-0.009	19.705	0.002	0.002	0.000	0.000	0.000	0.000
135	A	145	VAL	0	0.041	0.026	19.670	0.011	0.011	0.000	0.000	0.000	0.000
136	A	146	LEU	0	-0.059	-0.023	15.764	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	147	LEU	0	0.025	0.012	18.949	0.005	0.005	0.000	0.000	0.000	0.000
138	A	148	VAL	0	0.019	0.003	16.667	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	149	ALA	0	0.009	-0.009	20.108	0.010	0.010	0.000	0.000	0.000	0.000
140	A	150	ALA	0	0.023	0.024	23.051	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	151	ALA	0	-0.007	0.000	24.190	0.008	0.008	0.000	0.000	0.000	0.000
142	A	152	GLY	0	0.061	0.046	26.431	0.007	0.007	0.000	0.000	0.000	0.000
143	A	153	ASN	0	-0.005	-0.017	27.548	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	154	ASN	0	0.064	0.030	30.159	0.001	0.001	0.000	0.000	0.000	0.000
145	A	155	GLY	0	0.067	0.048	32.054	0.003	0.003	0.000	0.000	0.000	0.000
146	A	156	CYS	0	-0.089	-0.036	33.266	0.006	0.006	0.000	0.000	0.000	0.000
147	A	157	ASP	-1	-0.873	-0.934	33.402	-0.054	-0.054	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.049	0.027	30.974	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	160	HIS	0	-0.014	-0.015	29.528	0.004	0.004	0.000	0.000	0.000	0.000
150	A	161	VAL	0	-0.009	0.032	30.436	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.050	-0.020	26.537	0.001	0.001	0.000	0.000	0.000	0.000
152	A	163	ALA	0	-0.004	0.000	25.905	0.000	0.000	0.000	0.000	0.000	0.000
153	A	164	ALA	0	0.009	-0.002	26.761	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	165	LEU	0	0.027	0.029	28.806	0.002	0.002	0.000	0.000	0.000	0.000
155	A	166	PRO	0	0.031	-0.003	27.824	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.074	-0.041	24.517	0.005	0.005	0.000	0.000	0.000	0.000
157	A	168	VAL	0	0.002	0.022	23.224	0.001	0.001	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.054	-0.019	17.204	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	170	ALA	0	0.003	0.007	21.532	0.001	0.001	0.000	0.000	0.000	0.000
160	A	171	VAL	0	-0.032	-0.014	18.612	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	172	GLY	0	0.053	0.015	21.512	0.014	0.014	0.000	0.000	0.000	0.000
162	A	173	ALA	0	-0.033	-0.024	21.231	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	174	MET	0	-0.042	-0.013	17.664	0.014	0.014	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.783	-0.907	21.410	-0.144	-0.144	0.000	0.000	0.000	0.000
165	A	176	ASP	-1	-0.907	-0.948	19.970	-0.191	-0.191	0.000	0.000	0.000	0.000
166	A	177	HIS	0	-0.124	-0.059	20.061	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	178	GLY	0	-0.057	-0.025	20.787	0.000	0.000	0.000	0.000	0.000	0.000
168	A	179	HIS	0	-0.028	-0.026	21.491	0.006	0.006	0.000	0.000	0.000	0.000
169	A	180	PRO	0	-0.026	-0.013	24.691	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	181	LEU	0	0.037	0.023	23.937	0.008	0.008	0.000	0.000	0.000	0.000
171	A	182	ASP	-1	-0.916	-0.960	27.300	-0.072	-0.072	0.000	0.000	0.000	0.000
172	A	183	PHE	0	-0.020	-0.016	25.577	0.005	0.005	0.000	0.000	0.000	0.000
173	A	184	SER	0	0.009	0.016	26.016	0.002	0.002	0.000	0.000	0.000	0.000
174	A	185	ASN	0	-0.077	-0.035	28.252	0.001	0.001	0.000	0.000	0.000	0.000
175	A	186	TRP	0	-0.015	-0.020	28.519	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	187	GLY	0	0.068	0.042	30.463	0.001	0.001	0.000	0.000	0.000	0.000
177	A	188	SER	0	0.009	-0.015	30.924	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	189	THR	0	0.068	0.039	29.471	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	190	TYR	0	-0.011	-0.035	26.804	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	191	GLU	-1	-0.974	-0.977	26.084	-0.082	-0.082	0.000	0.000	0.000	0.000
181	A	192	GLN	0	-0.046	-0.023	26.486	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	193	GLN	0	-0.103	-0.060	23.769	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	194	GLY	0	0.035	0.020	22.974	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	ILE	0	-0.011	-0.001	16.630	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.018	0.000	20.691	0.006	0.006	0.000	0.000	0.000	0.000
186	A	197	ALA	0	0.007	-0.004	16.320	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	198	PRO	0	0.004	-0.001	14.928	0.023	0.023	0.000	0.000	0.000	0.000
188	A	199	GLY	0	0.036	-0.005	18.049	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	200	GLU	-1	-0.851	-0.932	20.929	-0.107	-0.107	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.884	-0.944	21.174	-0.118	-0.118	0.000	0.000	0.000	0.000
191	A	202	ILE	0	-0.005	-0.005	16.973	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.079	-0.046	16.676	0.020	0.020	0.000	0.000	0.000	0.000
193	A	204	GLY	0	0.056	0.009	17.877	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	205	ALA	0	-0.013	-0.013	19.859	0.006	0.006	0.000	0.000	0.000	0.000
195	A	206	LYS	1	0.889	0.958	21.908	0.029	0.029	0.000	0.000	0.000	0.000
196	A	207	PRO	0	-0.002	-0.014	25.699	0.007	0.007	0.000	0.000	0.000	0.000
197	A	208	GLY	0	-0.009	0.004	27.524	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	209	GLY	0	-0.012	0.000	26.063	0.002	0.002	0.000	0.000	0.000	0.000
199	A	210	GLY	0	-0.015	-0.012	25.318	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	211	THR	0	-0.039	-0.025	20.590	0.005	0.005	0.000	0.000	0.000	0.000
201	A	212	GLU	-1	-0.899	-0.962	22.990	-0.046	-0.046	0.000	0.000	0.000	0.000
202	A	213	ARG	1	0.881	0.950	17.663	0.153	0.153	0.000	0.000	0.000	0.000
203	A	214	LEU	0	0.024	0.029	22.591	0.009	0.009	0.000	0.000	0.000	0.000
204	A	215	SER	0	0.077	0.053	22.796	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	216	GLY	0	-0.023	-0.018	23.827	0.012	0.012	0.000	0.000	0.000	0.000
206	A	217	THR	0	-0.010	-0.011	22.822	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	218	SER	0	-0.017	-0.007	22.151	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	219	PHE	0	0.007	0.008	19.979	0.004	0.004	0.000	0.000	0.000	0.000
209	A	220	ALA	0	0.053	0.034	18.015	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	221	THR	0	-0.020	-0.037	17.129	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	222	PRO	0	0.025	0.014	16.045	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	223	ILE	0	0.007	0.010	12.277	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	224	VAL	0	-0.002	0.005	12.196	-0.074	-0.074	0.000	0.000	0.000	0.000
214	A	225	SER	0	-0.011	-0.020	13.214	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	226	GLY	0	0.024	0.016	10.865	0.039	0.039	0.000	0.000	0.000	0.000
216	A	227	VAL	0	-0.006	-0.015	8.498	-0.098	-0.098	0.000	0.000	0.000	0.000
217	A	228	ALA	0	0.003	-0.004	8.965	-0.039	-0.039	0.000	0.000	0.000	0.000
218	A	229	ALA	0	0.051	0.015	9.307	0.054	0.054	0.000	0.000	0.000	0.000
219	A	230	LEU	0	-0.025	0.000	3.653	-0.111	0.202	0.006	-0.057	-0.262	0.000
220	A	231	LEU	0	-0.038	-0.013	5.795	0.152	0.152	0.000	0.000	0.000	0.000
221	A	232	LEU	0	0.006	0.003	8.265	0.104	0.104	0.000	0.000	0.000	0.000
222	A	233	SER	0	-0.014	-0.028	5.410	0.177	0.177	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.809	-0.878	4.606	0.003	0.202	-0.001	-0.009	-0.190	0.000
224	A	235	GLN	0	0.005	0.001	6.430	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	236	VAL	0	0.054	0.035	9.414	-0.030	-0.030	0.000	0.000	0.000	0.000
226	A	237	ARG	1	0.769	0.869	4.830	-0.212	-0.212	0.000	0.000	0.000	0.000
227	A	238	ARG	1	0.774	0.879	8.545	-0.066	-0.066	0.000	0.000	0.000	0.000
228	A	239	GLY	0	-0.013	0.012	10.639	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	240	GLU	-1	-0.906	-0.947	12.895	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	241	THR	0	-0.027	-0.024	13.963	0.046	0.046	0.000	0.000	0.000	0.000
231	A	242	PRO	0	-0.004	0.000	13.062	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	243	ASP	-1	-0.865	-0.932	14.512	0.007	0.007	0.000	0.000	0.000	0.000
233	A	244	PRO	0	0.023	0.004	15.450	-0.033	-0.033	0.000	0.000	0.000	0.000
234	A	245	GLN	0	0.008	-0.006	16.472	-0.041	-0.041	0.000	0.000	0.000	0.000
235	A	246	LYS	1	0.982	1.009	15.839	0.022	0.022	0.000	0.000	0.000	0.000
236	A	247	VAL	0	0.008	0.002	12.389	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	248	ARG	1	0.917	0.965	14.782	0.023	0.023	0.000	0.000	0.000	0.000
238	A	249	GLN	0	-0.031	-0.022	17.543	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	250	LEU	0	0.005	0.013	12.781	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	251	LEU	0	-0.013	0.014	12.185	-0.030	-0.030	0.000	0.000	0.000	0.000
241	A	252	LEU	0	-0.019	-0.003	15.394	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	253	GLN	0	-0.041	-0.025	18.028	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	254	SER	0	-0.042	-0.051	14.594	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	255	ALA	0	0.002	0.025	16.591	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	256	LEU	0	-0.043	-0.019	16.242	0.016	0.016	0.000	0.000	0.000	0.000
246	A	257	PRO	0	0.068	0.042	20.020	0.006	0.006	0.000	0.000	0.000	0.000
247	A	258	CYS	0	-0.058	0.003	22.857	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	266	ALA	0	0.015	-0.002	29.978	0.002	0.002	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.940	0.957	29.346	0.056	0.056	0.000	0.000	0.000	0.000
250	A	268	ARG	1	0.927	0.961	29.058	0.070	0.070	0.000	0.000	0.000	0.000
251	A	270	LEU	0	-0.018	-0.006	23.634	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	271	ALA	0	0.021	0.020	22.274	0.002	0.002	0.000	0.000	0.000	0.000
253	A	272	GLY	0	0.007	0.000	21.635	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	273	ARG	1	0.854	0.914	18.819	0.186	0.186	0.000	0.000	0.000	0.000
255	A	274	LEU	0	0.029	0.010	12.391	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	275	ASN	0	0.002	0.001	13.399	-0.054	-0.054	0.000	0.000	0.000	0.000
257	A	276	VAL	0	0.052	0.024	7.324	0.002	0.002	0.000	0.000	0.000	0.000
258	A	277	SER	0	0.015	0.006	8.579	-0.033	-0.033	0.000	0.000	0.000	0.000
259	A	278	GLY	0	0.030	0.012	9.561	0.023	0.023	0.000	0.000	0.000	0.000
260	A	279	ALA	0	0.068	0.029	10.308	0.035	0.035	0.000	0.000	0.000	0.000
261	A	280	PHE	0	0.008	-0.009	4.602	-0.192	-0.004	-0.001	-0.016	-0.171	0.000
262	A	281	THR	0	-0.097	-0.048	8.532	0.067	0.067	0.000	0.000	0.000	0.000
263	A	282	LEU	0	0.001	-0.002	11.330	0.040	0.040	0.000	0.000	0.000	0.000
264	A	283	LEU	0	-0.025	0.004	8.155	0.037	0.037	0.000	0.000	0.000	0.000
265	A	284	LYS	1	0.865	0.940	9.266	0.359	0.359	0.000	0.000	0.000	0.000
266	A	285	GLY	0	-0.018	-0.002	12.123	0.018	0.018	0.000	0.000	0.000	0.000
267	A	286	GLY	0	-0.040	-0.012	14.301	0.010	0.010	0.000	0.000	0.000	0.000
268	A	287	ASN	0	0.016	-0.012	15.507	0.005	0.005	0.000	0.000	0.000	0.000
269	A	288	MET	0	-0.047	0.006	15.104	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:LEU)