FMO DATABASE

FMODB ID: 763MK

Calculation Name: 1ZYL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZYL

Chain ID: A

ChEMBL ID:

UniProt ID: P0C0K3

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	325
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5175210.193518
FMO2-HF: Nuclear repulsion	5043389.05235
FMO2-HF: Total energy	-131821.141169
FMO2-MP2: Total energy	-132208.92855

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-16.705	-11.986	1.599	-2.539	-3.781	0.019

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.009

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	6	PHE	0	0.011	0.005	3.806	-2.473	-0.915	-0.016	-0.706	-0.837	0.001
4	A	7	THR	0	-0.045	-0.052	6.208	0.671	0.671	0.000	0.000	0.000	0.000
5	A	8	PHE	0	-0.019	0.021	8.365	-0.045	-0.045	0.000	0.000	0.000	0.000
6	A	9	GLN	0	0.057	0.039	10.829	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.043	-0.032	14.183	0.011	0.011	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.019	0.006	17.712	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	12	HIS	0	-0.021	0.007	20.354	0.018	0.018	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.023	-0.009	23.934	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.871	-0.950	26.558	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.001	0.000	22.779	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.012	-0.001	23.153	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	17	MET	0	-0.008	0.001	26.042	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.856	-0.925	27.668	-0.143	-0.143	0.000	0.000	0.000	0.000
16	A	19	ALA	0	0.003	-0.005	25.413	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.043	-0.034	27.376	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.016	0.009	29.876	0.011	0.011	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.972	-1.002	28.679	-0.169	-0.169	0.000	0.000	0.000	0.000
20	A	23	HIS	0	-0.060	-0.029	26.744	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	24	GLY	0	-0.056	-0.033	31.579	0.004	0.004	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.043	-0.009	29.515	0.008	0.008	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.856	0.941	33.636	0.087	0.087	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.015	0.008	32.710	0.001	0.001	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.884	-0.965	35.418	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.078	-0.016	37.622	0.003	0.003	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.052	-0.027	34.732	0.002	0.002	0.000	0.000	0.000	0.000
28	A	31	LEU	0	0.047	0.033	27.840	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.026	-0.013	29.876	0.005	0.005	0.000	0.000	0.000	0.000
30	A	33	PRO	0	-0.024	-0.019	25.998	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.015	0.006	25.709	0.014	0.014	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.043	-0.034	23.201	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.026	0.022	19.524	0.000	0.000	0.000	0.000	0.000	0.000
34	A	37	TYR	0	-0.004	-0.013	15.908	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.729	-0.832	11.932	-0.269	-0.269	0.000	0.000	0.000	0.000
36	A	39	ASN	0	0.020	-0.015	14.481	-0.135	-0.135	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.972	0.994	17.002	0.143	0.143	0.000	0.000	0.000	0.000
38	A	41	VAL	0	0.024	0.011	19.836	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	42	TYR	0	-0.018	-0.005	22.793	0.032	0.032	0.000	0.000	0.000	0.000
40	A	43	GLN	0	0.005	0.002	26.576	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	44	PHE	0	-0.012	-0.026	29.405	0.002	0.002	0.000	0.000	0.000	0.000
42	A	45	GLN	0	-0.048	-0.021	32.963	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.803	-0.894	36.032	-0.092	-0.092	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.747	-0.854	38.014	-0.077	-0.077	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.855	-0.977	40.541	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.781	0.893	40.126	0.043	0.043	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.910	0.972	37.293	0.067	0.067	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.855	0.913	34.496	0.038	0.038	0.000	0.000	0.000	0.000
49	A	52	PHE	0	0.070	0.046	31.352	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.015	-0.017	27.025	0.010	0.010	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.021	0.024	25.045	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.897	0.953	19.451	0.189	0.189	0.000	0.000	0.000	0.000
53	A	56	PHE	0	0.030	0.002	18.976	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.001	-0.003	15.621	0.021	0.021	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.801	0.918	10.070	0.371	0.371	0.000	0.000	0.000	0.000
56	A	59	PRO	0	0.017	0.008	11.616	-0.084	-0.084	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.896	-0.974	6.841	-1.798	-1.798	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.742	0.896	7.552	0.088	0.088	0.000	0.000	0.000	0.000
59	A	62	TRP	0	-0.070	-0.030	9.429	-0.128	-0.128	0.000	0.000	0.000	0.000
60	A	63	THR	0	0.021	-0.004	12.107	0.015	0.015	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.058	0.010	14.102	0.076	0.076	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.902	-0.958	17.456	-0.471	-0.471	0.000	0.000	0.000	0.000
63	A	66	GLN	0	0.017	0.009	12.093	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.013	0.007	15.848	0.065	0.065	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.003	-0.011	18.715	0.058	0.058	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.651	-0.806	18.964	-0.361	-0.361	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.881	-0.943	19.089	-0.256	-0.256	0.000	0.000	0.000	0.000
68	A	71	HIS	0	0.024	0.028	21.808	0.050	0.050	0.000	0.000	0.000	0.000
69	A	72	GLN	0	-0.013	0.017	24.417	0.020	0.020	0.000	0.000	0.000	0.000
70	A	73	PHE	0	-0.026	-0.015	23.077	0.019	0.019	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.042	0.007	25.285	0.019	0.019	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.017	0.002	26.939	0.018	0.018	0.000	0.000	0.000	0.000
73	A	76	GLN	0	-0.024	-0.009	29.256	0.002	0.002	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.012	-0.016	27.117	0.011	0.011	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.026	-0.002	30.753	0.011	0.011	0.000	0.000	0.000	0.000
76	A	79	ASN	0	-0.069	-0.036	33.096	0.013	0.013	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.843	-0.902	33.613	-0.093	-0.093	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.968	-0.987	35.844	-0.050	-0.050	0.000	0.000	0.000	0.000
79	A	82	VAL	0	0.027	0.020	30.701	0.008	0.008	0.000	0.000	0.000	0.000
80	A	83	PRO	0	-0.015	-0.008	32.419	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.023	0.035	27.885	0.003	0.003	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.032	-0.018	28.693	0.001	0.001	0.000	0.000	0.000	0.000
83	A	86	ALA	0	0.018	0.014	27.846	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	87	PRO	0	-0.050	-0.019	25.685	0.010	0.010	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.024	-0.007	28.008	0.004	0.004	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.028	-0.017	29.474	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.002	-0.024	29.363	0.011	0.011	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.049	-0.026	31.942	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.024	0.009	31.776	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	93	GLN	0	0.019	0.031	26.177	0.011	0.011	0.000	0.000	0.000	0.000
91	A	94	THR	0	0.007	-0.022	25.784	0.011	0.011	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.076	-0.024	19.511	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.012	0.012	23.687	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	97	ASN	0	0.025	-0.021	20.096	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	98	HIS	0	0.010	0.046	22.237	0.005	0.005	0.000	0.000	0.000	0.000
96	A	99	GLN	0	-0.007	0.002	20.652	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	100	GLY	0	-0.029	-0.014	17.197	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	101	PHE	0	-0.027	-0.021	16.194	-0.079	-0.079	0.000	0.000	0.000	0.000
99	A	102	TYR	0	0.091	0.047	15.552	0.023	0.023	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.068	-0.056	19.198	0.010	0.010	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.027	0.035	21.568	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.026	0.015	24.348	0.009	0.009	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.024	0.015	23.390	0.001	0.001	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.024	0.005	28.799	0.009	0.009	0.000	0.000	0.000	0.000
105	A	108	SER	0	-0.042	-0.011	31.103	0.006	0.006	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.053	0.035	30.433	0.005	0.005	0.000	0.000	0.000	0.000
107	A	110	GLY	0	-0.047	-0.018	32.459	0.005	0.005	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.012	-0.010	33.911	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.911	0.959	34.668	0.010	0.010	0.000	0.000	0.000	0.000
110	A	113	GLN	0	0.025	0.001	32.217	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	114	PHE	0	0.017	0.024	31.304	0.000	0.000	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.982	-0.990	32.844	0.028	0.028	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.001	-0.016	31.714	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.914	-0.948	33.847	0.050	0.050	0.000	0.000	0.000	0.000
115	A	118	ASN	0	-0.015	0.015	37.114	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	119	ILE	0	0.085	0.016	38.150	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.858	-0.934	39.365	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	GLN	0	-0.039	-0.040	36.435	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	122	MET	0	-0.013	0.007	34.075	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.866	-0.921	35.313	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.041	-0.012	37.256	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.054	-0.039	31.046	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.042	0.011	32.744	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.943	0.988	33.887	0.024	0.024	0.000	0.000	0.000	0.000
125	A	128	TYR	0	-0.046	-0.041	33.084	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	129	LEU	0	-0.002	-0.003	27.744	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.089	0.055	30.700	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.809	0.923	33.329	0.049	0.049	0.000	0.000	0.000	0.000
129	A	132	MET	0	-0.056	-0.016	26.955	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	133	HIS	0	0.021	0.032	26.069	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	134	GLN	0	0.023	0.028	29.473	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.070	-0.046	29.596	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	136	GLY	0	-0.027	-0.019	27.137	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.986	1.001	26.909	0.054	0.054	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.773	0.891	29.153	0.096	0.096	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.047	-0.033	27.156	0.002	0.002	0.000	0.000	0.000	0.000
137	A	140	LEU	0	0.022	0.027	22.815	0.004	0.004	0.000	0.000	0.000	0.000
138	A	141	PHE	0	-0.071	-0.024	19.185	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.057	-0.044	20.113	0.017	0.017	0.000	0.000	0.000	0.000
140	A	143	HIS	0	-0.032	-0.035	16.421	-0.068	-0.068	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.743	0.878	14.806	0.282	0.282	0.000	0.000	0.000	0.000
142	A	145	PRO	0	-0.003	0.010	11.562	0.034	0.034	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.014	-0.017	14.018	0.063	0.063	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.022	-0.013	15.049	0.001	0.001	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.071	0.036	14.649	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	149	LEU	0	0.026	0.002	13.873	0.029	0.029	0.000	0.000	0.000	0.000
147	A	150	ASN	0	-0.005	-0.033	9.466	0.229	0.229	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.773	-0.894	8.157	-0.278	-0.278	0.000	0.000	0.000	0.000
149	A	152	TYR	0	-0.023	-0.018	8.741	0.239	0.239	0.000	0.000	0.000	0.000
150	A	153	LEU	0	0.006	0.002	11.387	0.149	0.149	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.041	0.013	10.000	0.201	0.201	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.915	-0.961	4.971	-1.354	-1.288	-0.001	-0.001	-0.064	0.000
153	A	156	PRO	0	-0.023	-0.008	6.334	1.013	1.013	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.832	0.912	7.503	-0.520	-0.520	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.936	0.957	6.559	-0.585	-0.585	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.023	0.007	2.723	-0.743	0.112	0.305	-0.358	-0.802	0.001
157	A	160	PHE	0	-0.026	-0.053	5.795	-0.477	-0.477	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.868	-0.912	9.294	0.634	0.634	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.930	-0.963	7.217	1.141	1.141	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.024	-0.007	8.004	0.159	0.159	0.000	0.000	0.000	0.000
161	A	164	THR	0	-0.051	-0.023	9.013	-0.086	-0.086	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.025	-0.036	10.854	-0.152	-0.152	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.032	0.014	11.698	-0.091	-0.091	0.000	0.000	0.000	0.000
164	A	167	PRO	0	0.019	0.005	14.479	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	168	SER	0	0.021	-0.002	17.910	0.003	0.003	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.057	-0.025	18.743	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.074	0.040	18.587	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.936	0.980	12.446	-1.063	-1.063	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.004	0.007	17.391	0.017	0.017	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.022	0.007	19.459	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	174	PHE	0	0.050	0.027	13.289	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.039	-0.027	13.206	0.023	0.023	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.859	0.939	16.562	-0.318	-0.318	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.019	0.002	19.713	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	178	THR	0	-0.011	-0.009	13.577	0.010	0.010	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.871	-0.908	16.259	0.521	0.521	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.858	-0.942	17.946	0.256	0.256	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.016	0.013	17.422	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	182	ILE	0	-0.009	-0.033	14.504	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.005	0.033	17.805	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.006	0.009	20.990	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.007	0.015	18.089	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.057	-0.094	18.214	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	187	ALA	0	-0.064	-0.022	20.735	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	188	HIS	0	-0.035	-0.011	23.655	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	189	TRP	0	-0.035	-0.010	19.318	0.006	0.006	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.908	0.944	22.827	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.918	-0.958	20.881	-0.048	-0.048	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.985	-0.997	24.513	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	193	PHE	0	-0.012	-0.005	21.374	0.005	0.005	0.000	0.000	0.000	0.000
191	A	194	THR	0	0.032	0.026	26.810	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.018	-0.006	22.634	0.004	0.004	0.000	0.000	0.000	0.000
193	A	196	LEU	0	-0.040	-0.032	23.834	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.782	0.894	22.351	0.168	0.168	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.049	0.004	20.564	0.016	0.016	0.000	0.000	0.000	0.000
196	A	199	HIS	0	0.009	-0.025	21.581	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	200	GLY	0	-0.067	-0.030	18.704	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.851	-0.920	18.104	0.070	0.070	0.000	0.000	0.000	0.000
199	A	202	CYS	0	-0.032	0.009	19.893	0.002	0.002	0.000	0.000	0.000	0.000
200	A	203	HIS	0	0.008	-0.002	21.096	0.020	0.020	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.030	0.001	25.076	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	205	GLY	0	-0.004	-0.008	24.868	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	206	ASN	0	-0.090	-0.022	20.708	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	207	ILE	0	-0.026	0.013	25.054	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.022	-0.013	28.631	0.008	0.008	0.000	0.000	0.000	0.000
206	A	209	TRP	0	0.072	0.022	31.653	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.789	0.868	35.353	0.042	0.042	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.983	-0.976	38.227	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.082	0.040	38.132	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	213	PRO	0	-0.027	-0.015	33.205	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	MET	0	-0.071	-0.032	31.971	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	215	PHE	0	0.024	0.017	26.846	0.005	0.005	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.032	-0.024	25.283	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.918	-0.973	19.842	-0.119	-0.119	0.000	0.000	0.000	0.000
215	A	218	LEU	0	0.039	0.020	21.141	0.014	0.014	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.737	-0.858	15.555	-0.387	-0.387	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.827	-0.906	14.091	-0.214	-0.214	0.000	0.000	0.000	0.000
218	A	221	ALA	0	-0.037	0.004	16.378	0.005	0.005	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.811	0.907	10.770	0.200	0.200	0.000	0.000	0.000	0.000
220	A	223	ASN	0	-0.013	0.010	17.613	0.040	0.040	0.000	0.000	0.000	0.000
221	A	224	GLY	0	0.052	-0.007	18.608	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	225	PRO	0	0.030	0.029	20.811	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.120	0.055	23.851	0.006	0.006	0.000	0.000	0.000	0.000
224	A	227	VAL	0	0.048	0.006	24.945	0.004	0.004	0.000	0.000	0.000	0.000
225	A	228	GLN	0	-0.045	0.000	19.575	0.046	0.046	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.786	-0.885	22.901	-0.045	-0.045	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.052	0.003	24.808	0.001	0.001	0.000	0.000	0.000	0.000
228	A	231	TRP	0	-0.018	-0.029	20.307	0.024	0.024	0.000	0.000	0.000	0.000
229	A	232	MET	0	-0.093	-0.029	20.365	0.022	0.022	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.011	-0.002	25.315	0.003	0.003	0.000	0.000	0.000	0.000
231	A	234	LEU	0	-0.013	0.012	28.729	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	ASN	0	-0.020	-0.014	29.804	0.008	0.008	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.053	0.029	32.233	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	237	ASP	-1	-0.914	-0.956	34.349	0.071	0.071	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.988	0.959	35.417	-0.085	-0.085	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.012	-0.014	36.686	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.904	-0.947	37.192	0.042	0.042	0.000	0.000	0.000	0.000
238	A	241	GLN	0	-0.025	-0.016	31.052	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	242	ARG	1	0.894	0.953	35.258	-0.040	-0.040	0.000	0.000	0.000	0.000
240	A	243	MET	0	0.026	0.016	37.555	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	244	GLN	0	0.080	0.058	33.993	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	245	LEU	0	-0.009	0.017	31.974	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.949	-0.989	34.800	0.020	0.020	0.000	0.000	0.000	0.000
244	A	247	THR	0	-0.022	-0.017	38.116	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	248	ILE	0	-0.039	-0.032	31.826	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.023	-0.022	33.998	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.878	-0.918	36.025	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.036	-0.009	37.413	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	252	TYR	0	-0.101	-0.097	29.595	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	253	GLU	-1	-0.851	-0.958	35.656	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.960	-0.958	37.746	-0.029	-0.029	0.000	0.000	0.000	0.000
252	A	255	PHE	0	-0.116	-0.074	36.079	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	256	SER	0	-0.085	-0.065	33.148	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.924	-0.932	35.220	-0.021	-0.021	0.000	0.000	0.000	0.000
255	A	258	PHE	0	-0.043	-0.042	29.353	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	259	ASP	-1	-0.870	-0.925	31.594	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	260	THR	0	0.030	0.003	31.912	0.004	0.004	0.000	0.000	0.000	0.000
258	A	261	ALA	0	0.034	0.010	32.115	0.008	0.008	0.000	0.000	0.000	0.000
259	A	262	GLU	-1	-0.867	-0.949	27.451	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	263	ILE	0	0.003	0.003	27.612	0.009	0.009	0.000	0.000	0.000	0.000
261	A	264	GLY	0	-0.030	-0.012	28.927	0.011	0.011	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.024	-0.018	23.798	0.013	0.013	0.000	0.000	0.000	0.000
263	A	266	ILE	0	0.011	0.006	23.409	0.012	0.012	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.759	-0.859	23.291	0.165	0.165	0.000	0.000	0.000	0.000
265	A	268	PRO	0	0.008	-0.001	21.449	0.029	0.029	0.000	0.000	0.000	0.000
266	A	269	LEU	0	0.041	0.025	19.237	0.031	0.031	0.000	0.000	0.000	0.000
267	A	270	ARG	1	0.848	0.909	18.580	-0.123	-0.123	0.000	0.000	0.000	0.000
268	A	271	ALA	0	-0.001	0.000	18.878	0.047	0.047	0.000	0.000	0.000	0.000
269	A	272	MET	0	-0.062	-0.026	15.543	0.067	0.067	0.000	0.000	0.000	0.000
270	A	273	ARG	1	0.822	0.890	14.229	-0.067	-0.067	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.039	-0.023	14.886	0.064	0.064	0.000	0.000	0.000	0.000
272	A	275	VAL	0	0.001	0.001	11.533	0.095	0.095	0.000	0.000	0.000	0.000
273	A	276	TYR	0	0.046	0.017	7.277	0.318	0.318	0.000	0.000	0.000	0.000
274	A	277	TYR	0	0.017	0.000	9.769	0.227	0.227	0.000	0.000	0.000	0.000
275	A	278	LEU	0	-0.021	-0.002	11.286	0.036	0.036	0.000	0.000	0.000	0.000
276	A	279	ALA	0	0.021	0.008	5.797	0.204	0.204	0.000	0.000	0.000	0.000
277	A	280	TRP	0	-0.053	-0.016	6.792	0.549	0.549	0.000	0.000	0.000	0.000
278	A	281	LEU	0	0.000	-0.007	8.592	-0.112	-0.112	0.000	0.000	0.000	0.000
279	A	282	MET	0	-0.066	-0.018	7.445	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	283	ARG	1	0.942	0.963	2.412	-11.067	-8.827	1.311	-1.474	-2.078	0.017
281	A	284	ARG	1	0.815	0.907	6.073	-0.778	-0.778	0.000	0.000	0.000	0.000
282	A	285	TRP	0	0.017	0.008	9.273	-0.184	-0.184	0.000	0.000	0.000	0.000
283	A	286	ALA	0	-0.021	-0.008	10.023	-0.072	-0.072	0.000	0.000	0.000	0.000
284	A	287	ASP	-1	-0.848	-0.920	11.690	-0.138	-0.138	0.000	0.000	0.000	0.000
285	A	288	PRO	0	0.006	-0.012	13.873	0.079	0.079	0.000	0.000	0.000	0.000
286	A	289	ALA	0	0.008	-0.001	17.172	0.035	0.035	0.000	0.000	0.000	0.000
287	A	290	PHE	0	0.007	0.009	12.907	0.012	0.012	0.000	0.000	0.000	0.000
288	A	291	PRO	0	0.027	0.018	15.238	0.022	0.022	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.895	0.951	17.525	-0.156	-0.156	0.000	0.000	0.000	0.000
290	A	293	ASN	0	-0.067	-0.049	19.205	-0.036	-0.036	0.000	0.000	0.000	0.000
291	A	294	PHE	0	-0.012	0.008	16.151	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	295	PRO	0	0.018	0.012	18.026	0.061	0.061	0.000	0.000	0.000	0.000
293	A	296	TRP	0	0.049	0.007	17.946	0.036	0.036	0.000	0.000	0.000	0.000
294	A	297	LEU	0	-0.054	-0.007	12.981	0.017	0.017	0.000	0.000	0.000	0.000
295	A	298	THR	0	0.025	0.015	16.054	0.068	0.068	0.000	0.000	0.000	0.000
296	A	299	GLY	0	-0.026	0.003	17.714	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	300	GLU	-1	-0.885	-0.960	19.766	0.395	0.395	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.903	-0.948	21.717	0.310	0.310	0.000	0.000	0.000	0.000
299	A	302	TYR	0	-0.041	-0.044	15.405	-0.057	-0.057	0.000	0.000	0.000	0.000
300	A	303	TRP	0	0.064	0.014	12.469	0.014	0.014	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.031	0.021	19.189	0.002	0.002	0.000	0.000	0.000	0.000
302	A	305	ARG	1	0.946	0.971	22.395	-0.328	-0.328	0.000	0.000	0.000	0.000
303	A	306	GLN	0	0.003	0.011	16.443	-0.033	-0.033	0.000	0.000	0.000	0.000
304	A	307	THR	0	-0.001	-0.026	19.812	0.007	0.007	0.000	0.000	0.000	0.000
305	A	308	ALA	0	-0.023	-0.012	20.761	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	309	THR	0	0.007	0.007	20.669	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	310	PHE	0	-0.020	-0.013	14.959	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	311	ILE	0	0.015	-0.003	20.748	-0.031	-0.031	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.975	-1.002	23.875	0.170	0.170	0.000	0.000	0.000	0.000
310	A	313	GLN	0	0.030	0.014	21.314	-0.021	-0.021	0.000	0.000	0.000	0.000
311	A	314	ALA	0	0.033	0.012	23.181	-0.019	-0.019	0.000	0.000	0.000	0.000
312	A	315	LYS	1	0.878	0.941	24.594	-0.218	-0.218	0.000	0.000	0.000	0.000
313	A	316	VAL	0	-0.013	0.016	26.395	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	317	LEU	0	-0.031	-0.008	22.453	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	318	GLN	0	-0.084	-0.043	27.083	-0.018	-0.018	0.000	0.000	0.000	0.000
316	A	319	GLU	-1	-0.936	-0.953	30.027	0.085	0.085	0.000	0.000	0.000	0.000
317	A	320	PRO	0	0.023	0.023	33.766	0.004	0.004	0.000	0.000	0.000	0.000
318	A	321	PRO	0	0.063	0.030	34.832	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	322	LEU	0	-0.087	-0.047	38.081	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	323	GLN	0	0.029	-0.014	40.198	0.001	0.001	0.000	0.000	0.000	0.000
321	A	324	LEU	0	-0.025	-0.003	42.728	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	325	THR	0	-0.051	-0.029	42.966	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	326	PRO	0	-0.033	-0.021	43.494	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	327	MET	0	0.029	0.028	44.213	0.001	0.001	0.000	0.000	0.000	0.000
325	A	328	TYR	0	-0.001	0.008	43.075	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)