FMO DATABASE

FMODB ID: 7G7YK

Calculation Name: 1ZKD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZKD

Chain ID: A

ChEMBL ID:

UniProt ID: Q6N1P6

Base Structure: X-ray

Registration Date: 2023-06-20

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	357
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5435859.266023
FMO2-HF: Nuclear repulsion	5300487.299568
FMO2-HF: Total energy	-135371.966455
FMO2-MP2: Total energy	-135770.523782

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:2:ILE)

Summations of interaction energy for fragment #1(A:2:ILE)

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.
-3.12	-1.868	-0.004	-0.395	-0.855	0.002

Interaction energy analysis for fragmet #1(A:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.023

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	4	GLN	0	-0.006	0.007	3.640	-1.352	-0.179	-0.003	-0.393	-0.778	0.002
4	A	5	THR	0	-0.036	-0.030	6.349	0.236	0.236	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.073	0.033	6.968	0.163	0.163	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.022	0.024	8.501	0.196	0.196	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.000	0.008	7.342	0.094	0.094	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.020	-0.026	5.330	-0.213	-0.213	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.876	-0.923	7.722	0.383	0.383	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.009	-0.004	10.920	0.003	0.003	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.929	0.972	4.759	-0.953	-0.874	-0.001	-0.002	-0.077	0.000
12	A	13	ARG	1	0.833	0.910	9.755	-0.431	-0.431	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.004	-0.018	11.560	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.004	0.026	11.959	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.884	0.943	6.765	-0.876	-0.876	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.057	-0.019	13.535	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.027	-0.014	16.532	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.007	0.021	17.067	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.012	-0.022	16.958	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.001	0.022	15.352	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.006	0.013	18.377	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.028	0.003	19.902	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	TRP	0	0.015	0.010	20.806	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.927	0.973	19.527	-0.072	-0.072	0.000	0.000	0.000	0.000
25	A	26	TYR	0	0.029	-0.013	13.216	0.004	0.004	0.000	0.000	0.000	0.000
26	A	27	MET	0	0.002	0.029	17.845	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.877	-0.945	20.246	0.012	0.012	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.051	-0.025	16.288	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.062	-0.035	15.905	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.017	0.015	17.528	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.026	-0.001	20.828	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	HIS	0	-0.016	0.008	15.950	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.007	-0.028	19.111	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.949	-0.978	15.955	0.009	0.009	0.000	0.000	0.000	0.000
35	A	36	HIS	0	-0.005	0.000	12.733	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.007	0.009	15.422	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	38	TYR	0	0.041	0.021	18.185	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	39	TYR	0	0.019	0.049	19.263	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.059	-0.008	19.686	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.067	-0.025	16.902	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.857	0.888	16.136	0.214	0.214	0.000	0.000	0.000	0.000
42	A	51	PHE	0	-0.039	-0.043	30.273	0.000	0.000	0.000	0.000	0.000	0.000
43	A	52	THR	0	0.000	-0.008	29.142	0.003	0.003	0.000	0.000	0.000	0.000
44	A	53	THR	0	0.088	0.056	31.842	0.003	0.003	0.000	0.000	0.000	0.000
45	A	54	SER	0	0.044	0.003	34.167	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	55	PRO	0	-0.031	-0.020	36.725	0.001	0.001	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.851	-0.908	33.837	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	57	ILE	0	-0.068	-0.005	35.381	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	58	SER	0	-0.008	-0.020	38.269	0.002	0.002	0.000	0.000	0.000	0.000
50	A	59	GLN	0	0.020	0.028	41.918	0.000	0.000	0.000	0.000	0.000	0.000
51	A	60	MET	0	-0.055	-0.031	44.255	0.003	0.003	0.000	0.000	0.000	0.000
52	A	61	PHE	0	0.038	0.023	40.159	0.002	0.002	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.097	0.029	43.530	0.002	0.002	0.000	0.000	0.000	0.000
54	A	63	GLU	-1	-0.774	-0.874	44.375	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	64	LEU	0	-0.002	-0.003	47.435	0.002	0.002	0.000	0.000	0.000	0.000
56	A	65	LEU	0	0.046	0.031	42.566	0.002	0.002	0.000	0.000	0.000	0.000
57	A	66	GLY	0	0.018	0.015	47.117	0.002	0.002	0.000	0.000	0.000	0.000
58	A	67	LEU	0	-0.043	-0.034	49.149	0.002	0.002	0.000	0.000	0.000	0.000
59	A	68	TRP	0	0.018	0.018	47.656	0.001	0.001	0.000	0.000	0.000	0.000
60	A	69	SER	0	0.030	0.019	48.398	0.002	0.002	0.000	0.000	0.000	0.000
61	A	70	ALA	0	-0.014	-0.006	50.912	0.002	0.002	0.000	0.000	0.000	0.000
62	A	71	SER	0	-0.101	-0.069	53.325	0.001	0.001	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.074	0.032	50.734	0.001	0.001	0.000	0.000	0.000	0.000
64	A	73	TRP	0	-0.049	-0.020	54.087	0.001	0.001	0.000	0.000	0.000	0.000
65	A	74	LYS	1	0.966	0.970	55.829	0.018	0.018	0.000	0.000	0.000	0.000
66	A	75	ALA	0	0.007	0.022	56.076	0.001	0.001	0.000	0.000	0.000	0.000
67	A	76	ALA	0	-0.097	-0.057	55.448	0.001	0.001	0.000	0.000	0.000	0.000
68	A	77	ASP	-1	-0.968	-0.990	57.590	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	78	GLU	-1	-0.957	-0.975	59.028	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	79	PRO	0	-0.019	0.015	55.811	0.001	0.001	0.000	0.000	0.000	0.000
71	A	80	GLN	0	0.008	-0.020	58.153	0.000	0.000	0.000	0.000	0.000	0.000
72	A	81	THR	0	-0.049	-0.020	53.653	0.000	0.000	0.000	0.000	0.000	0.000
73	A	82	LEU	0	-0.012	0.004	51.473	0.000	0.000	0.000	0.000	0.000	0.000
74	A	83	ARG	1	0.854	0.921	48.019	0.010	0.010	0.000	0.000	0.000	0.000
75	A	84	LEU	0	0.017	0.006	46.038	0.000	0.000	0.000	0.000	0.000	0.000
76	A	85	ILE	0	-0.016	-0.016	41.695	0.000	0.000	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.868	-0.945	38.452	-0.039	-0.039	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.027	-0.010	35.352	0.001	0.001	0.000	0.000	0.000	0.000
79	A	88	GLY	0	0.028	0.023	33.788	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	89	PRO	0	0.008	0.014	34.486	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	90	GLY	0	0.063	0.050	32.284	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	91	ARG	1	0.898	0.944	32.619	0.067	0.067	0.000	0.000	0.000	0.000
83	A	92	GLY	0	0.012	-0.004	34.847	0.003	0.003	0.000	0.000	0.000	0.000
84	A	93	THR	0	-0.065	-0.056	37.091	0.004	0.004	0.000	0.000	0.000	0.000
85	A	94	MET	0	0.036	0.029	39.087	0.001	0.001	0.000	0.000	0.000	0.000
86	A	95	MET	0	0.037	0.030	40.925	0.003	0.003	0.000	0.000	0.000	0.000
87	A	96	ALA	0	0.002	0.001	42.450	0.002	0.002	0.000	0.000	0.000	0.000
88	A	97	ASP	-1	-0.876	-0.949	42.942	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	98	ALA	0	0.007	0.010	45.207	0.002	0.002	0.000	0.000	0.000	0.000
90	A	99	LEU	0	0.006	-0.008	46.030	0.002	0.002	0.000	0.000	0.000	0.000
91	A	100	ARG	1	0.761	0.876	46.915	0.036	0.036	0.000	0.000	0.000	0.000
92	A	101	ALA	0	-0.020	-0.012	49.948	0.001	0.001	0.000	0.000	0.000	0.000
93	A	102	LEU	0	0.036	0.012	49.896	0.001	0.001	0.000	0.000	0.000	0.000
94	A	103	ARG	1	0.880	0.950	49.571	0.027	0.027	0.000	0.000	0.000	0.000
95	A	104	VAL	0	-0.059	-0.022	54.658	0.001	0.001	0.000	0.000	0.000	0.000
96	A	105	LEU	0	-0.022	-0.006	56.167	0.001	0.001	0.000	0.000	0.000	0.000
97	A	106	PRO	0	-0.010	-0.014	58.168	0.000	0.000	0.000	0.000	0.000	0.000
98	A	107	ILE	0	0.039	0.014	59.280	0.000	0.000	0.000	0.000	0.000	0.000
99	A	108	LEU	0	0.073	0.054	54.593	0.000	0.000	0.000	0.000	0.000	0.000
100	A	109	TYR	0	0.002	0.000	51.411	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	110	GLN	0	-0.033	-0.025	54.677	0.000	0.000	0.000	0.000	0.000	0.000
102	A	111	SER	0	-0.021	0.003	56.643	0.001	0.001	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.063	-0.015	50.992	0.000	0.000	0.000	0.000	0.000	0.000
104	A	113	SER	0	-0.009	-0.009	49.081	0.001	0.001	0.000	0.000	0.000	0.000
105	A	114	VAL	0	-0.020	-0.011	44.234	0.000	0.000	0.000	0.000	0.000	0.000
106	A	115	HIS	0	-0.008	0.009	43.668	0.002	0.002	0.000	0.000	0.000	0.000
107	A	116	LEU	0	0.009	0.009	39.005	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	117	VAL	0	-0.001	0.004	35.870	0.002	0.002	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.811	-0.924	31.824	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	119	ILE	0	0.053	0.028	28.572	0.003	0.003	0.000	0.000	0.000	0.000
111	A	120	ASN	0	0.007	0.014	26.506	0.005	0.005	0.000	0.000	0.000	0.000
112	A	121	PRO	0	0.049	0.026	28.176	0.000	0.000	0.000	0.000	0.000	0.000
113	A	122	VAL	0	0.064	0.018	27.526	0.000	0.000	0.000	0.000	0.000	0.000
114	A	123	LEU	0	-0.061	-0.034	29.107	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	124	ARG	1	0.907	0.962	31.488	0.018	0.018	0.000	0.000	0.000	0.000
116	A	125	GLN	0	-0.024	-0.009	32.721	0.001	0.001	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.913	0.966	33.701	0.049	0.049	0.000	0.000	0.000	0.000
118	A	127	GLN	0	0.003	-0.020	34.017	0.004	0.004	0.000	0.000	0.000	0.000
119	A	128	GLN	0	0.015	0.005	37.701	0.000	0.000	0.000	0.000	0.000	0.000
120	A	129	THR	0	-0.109	-0.050	37.884	0.000	0.000	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.059	-0.024	39.184	0.000	0.000	0.000	0.000	0.000	0.000
122	A	131	LEU	0	0.002	0.003	41.394	0.001	0.001	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.018	0.020	43.508	0.002	0.002	0.000	0.000	0.000	0.000
124	A	133	GLY	0	-0.041	-0.016	44.987	0.002	0.002	0.000	0.000	0.000	0.000
125	A	134	ILE	0	-0.062	-0.019	46.531	0.001	0.001	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.965	0.980	48.355	0.014	0.014	0.000	0.000	0.000	0.000
127	A	136	ASN	0	0.001	-0.011	50.208	0.000	0.000	0.000	0.000	0.000	0.000
128	A	137	ILE	0	0.035	0.032	42.801	0.000	0.000	0.000	0.000	0.000	0.000
129	A	138	HIS	0	-0.087	-0.039	44.122	0.002	0.002	0.000	0.000	0.000	0.000
130	A	139	TRP	0	0.017	-0.007	38.287	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	140	HIS	0	0.028	0.009	39.057	0.001	0.001	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.825	-0.907	35.019	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	142	SER	0	-0.029	-0.033	34.905	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	143	PHE	0	0.013	-0.014	37.105	0.000	0.000	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.874	-0.959	39.566	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.918	-0.937	39.991	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.097	-0.033	41.887	0.000	0.000	0.000	0.000	0.000	0.000
138	A	147	PRO	0	-0.011	-0.013	44.340	0.001	0.001	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.884	-0.951	48.104	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	149	GLY	0	-0.045	-0.024	50.294	0.000	0.000	0.000	0.000	0.000	0.000
141	A	150	PRO	0	0.024	0.013	51.060	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	151	ALA	0	-0.042	-0.031	47.951	0.000	0.000	0.000	0.000	0.000	0.000
143	A	152	VAL	0	0.005	0.030	48.029	0.000	0.000	0.000	0.000	0.000	0.000
144	A	153	ILE	0	-0.004	-0.014	42.062	0.000	0.000	0.000	0.000	0.000	0.000
145	A	154	LEU	0	-0.008	-0.004	42.094	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	155	ALA	0	0.023	-0.001	37.654	0.000	0.000	0.000	0.000	0.000	0.000
147	A	156	ASN	0	-0.035	-0.035	35.889	0.001	0.001	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.905	-0.966	31.609	-0.076	-0.076	0.000	0.000	0.000	0.000
149	A	158	TYR	0	-0.005	0.022	31.926	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	159	PHE	0	0.009	-0.036	31.629	0.002	0.002	0.000	0.000	0.000	0.000
151	A	160	ASP	-1	-0.852	-0.938	29.877	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	161	VAL	0	-0.002	0.009	26.666	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.053	-0.010	26.570	0.003	0.003	0.000	0.000	0.000	0.000
154	A	163	PRO	0	-0.020	-0.027	24.452	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	164	ILE	0	0.015	0.015	24.226	0.007	0.007	0.000	0.000	0.000	0.000
156	A	165	HIS	1	0.871	0.939	25.047	0.008	0.008	0.000	0.000	0.000	0.000
157	A	166	GLN	0	-0.011	-0.021	23.601	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	167	ALA	0	0.001	0.012	26.525	0.007	0.007	0.000	0.000	0.000	0.000
159	A	168	ILE	0	0.018	0.007	24.811	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	169	LYS	1	0.904	0.988	28.894	0.015	0.015	0.000	0.000	0.000	0.000
161	A	170	ARG	1	0.953	0.965	26.863	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.883	-0.959	32.082	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	172	THR	0	-0.024	-0.005	31.734	0.000	0.000	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.064	0.047	34.211	0.002	0.002	0.000	0.000	0.000	0.000
165	A	174	TRP	0	0.020	0.000	31.704	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	175	HIS	1	0.790	0.905	26.962	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.851	-0.931	24.352	0.009	0.009	0.000	0.000	0.000	0.000
168	A	177	ARG	1	0.839	0.932	21.990	0.075	0.075	0.000	0.000	0.000	0.000
169	A	178	VAL	0	-0.013	-0.022	19.218	0.003	0.003	0.000	0.000	0.000	0.000
170	A	179	ILE	0	0.006	0.018	13.829	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	180	GLU	-1	-0.937	-0.982	14.178	0.080	0.080	0.000	0.000	0.000	0.000
172	A	181	ILE	0	-0.074	-0.038	7.851	0.005	0.005	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.033	0.022	10.135	0.027	0.027	0.000	0.000	0.000	0.000
174	A	183	ALA	0	0.000	-0.012	9.347	0.057	0.057	0.000	0.000	0.000	0.000
175	A	184	SER	0	-0.042	-0.023	6.513	0.116	0.116	0.000	0.000	0.000	0.000
176	A	185	GLY	0	-0.054	-0.016	4.813	-0.109	-0.109	0.000	0.000	0.000	0.000
177	A	186	GLU	-1	-0.857	-0.940	5.876	-0.344	-0.344	0.000	0.000	0.000	0.000
178	A	187	LEU	0	0.004	-0.002	7.805	0.166	0.166	0.000	0.000	0.000	0.000
179	A	188	VAL	0	0.004	0.002	10.830	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	189	PHE	0	0.019	0.003	14.218	0.032	0.032	0.000	0.000	0.000	0.000
181	A	190	GLY	0	0.037	0.023	17.876	0.002	0.002	0.000	0.000	0.000	0.000
182	A	191	VAL	0	-0.081	-0.050	19.421	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	192	ALA	0	0.043	0.030	22.578	0.009	0.009	0.000	0.000	0.000	0.000
184	A	193	ALA	0	0.040	0.019	24.136	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.912	-0.961	25.649	0.038	0.038	0.000	0.000	0.000	0.000
186	A	195	PRO	0	-0.113	-0.062	28.768	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	196	ILE	0	0.023	-0.004	28.914	0.003	0.003	0.000	0.000	0.000	0.000
188	A	197	PRO	0	0.023	-0.009	32.464	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	198	GLY	0	0.019	0.027	35.944	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	199	PHE	0	0.004	0.003	32.578	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	200	GLU	-1	-0.874	-0.959	36.462	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	201	ALA	0	-0.066	-0.034	39.019	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	202	LEU	0	-0.010	0.001	35.581	0.000	0.000	0.000	0.000	0.000	0.000
194	A	203	LEU	0	-0.020	0.015	35.285	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	204	PRO	0	0.044	0.016	38.936	0.001	0.001	0.000	0.000	0.000	0.000
196	A	205	PRO	0	-0.031	-0.053	41.521	0.000	0.000	0.000	0.000	0.000	0.000
197	A	206	LEU	0	0.052	0.022	41.304	0.001	0.001	0.000	0.000	0.000	0.000
198	A	207	ALA	0	0.081	0.050	37.463	0.000	0.000	0.000	0.000	0.000	0.000
199	A	208	ARG	1	0.870	0.985	38.357	0.006	0.006	0.000	0.000	0.000	0.000
200	A	209	LEU	0	-0.057	-0.024	40.049	0.001	0.001	0.000	0.000	0.000	0.000
201	A	210	SER	0	-0.041	-0.033	36.009	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	211	PRO	0	0.000	0.002	35.427	0.003	0.003	0.000	0.000	0.000	0.000
203	A	212	PRO	0	0.018	-0.019	32.964	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	213	GLY	0	-0.032	-0.011	29.383	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	214	ALA	0	-0.018	0.011	29.610	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	215	VAL	0	0.026	0.003	27.047	0.005	0.005	0.000	0.000	0.000	0.000
207	A	216	PHE	0	0.026	0.014	29.883	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.761	-0.865	27.499	-0.059	-0.059	0.000	0.000	0.000	0.000
209	A	218	TRP	0	0.006	-0.001	30.115	0.003	0.003	0.000	0.000	0.000	0.000
210	A	219	ARG	1	0.850	0.899	28.177	0.046	0.046	0.000	0.000	0.000	0.000
211	A	220	PRO	0	-0.035	-0.018	30.578	0.001	0.001	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.834	-0.916	33.665	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	222	THR	0	-0.029	-0.021	34.356	0.001	0.001	0.000	0.000	0.000	0.000
214	A	223	GLU	-1	-0.880	-0.948	32.786	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	224	ILE	0	0.036	0.017	36.822	0.000	0.000	0.000	0.000	0.000	0.000
216	A	225	LEU	0	0.023	0.017	39.396	0.000	0.000	0.000	0.000	0.000	0.000
217	A	226	LYS	1	0.916	0.988	36.485	0.003	0.003	0.000	0.000	0.000	0.000
218	A	227	ILE	0	-0.012	-0.009	38.779	0.000	0.000	0.000	0.000	0.000	0.000
219	A	228	ALA	0	0.004	-0.010	42.616	0.000	0.000	0.000	0.000	0.000	0.000
220	A	229	SER	0	-0.033	-0.031	44.679	0.001	0.001	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.887	0.959	45.335	0.010	0.010	0.000	0.000	0.000	0.000
222	A	231	VAL	0	-0.036	-0.002	46.871	0.000	0.000	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.782	0.897	48.943	0.005	0.005	0.000	0.000	0.000	0.000
224	A	233	ASP	-1	-0.877	-0.932	49.991	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	234	GLN	0	0.004	-0.011	48.553	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	235	GLY	0	0.056	0.044	52.291	0.000	0.000	0.000	0.000	0.000	0.000
227	A	236	GLY	0	-0.038	-0.025	51.364	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	237	ALA	0	-0.006	-0.027	48.971	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	ALA	0	-0.008	0.007	43.432	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	LEU	0	-0.053	-0.023	43.470	0.000	0.000	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.010	-0.004	38.158	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	ILE	0	-0.016	-0.012	38.359	0.000	0.000	0.000	0.000	0.000	0.000
233	A	242	ASP	-1	-0.707	-0.871	33.097	-0.057	-0.057	0.000	0.000	0.000	0.000
234	A	243	TYR	0	0.000	0.027	32.059	0.000	0.000	0.000	0.000	0.000	0.000
235	A	244	GLY	0	0.045	0.010	33.538	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	HIS	0	-0.068	-0.018	33.429	0.002	0.002	0.000	0.000	0.000	0.000
237	A	246	LEU	0	0.002	-0.021	37.718	0.002	0.002	0.000	0.000	0.000	0.000
238	A	247	ARG	1	0.924	0.970	40.331	0.034	0.034	0.000	0.000	0.000	0.000
239	A	248	SER	0	-0.020	-0.028	37.910	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	249	ASP	-1	-0.960	-0.981	36.606	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	250	VAL	0	-0.070	-0.027	33.307	0.001	0.001	0.000	0.000	0.000	0.000
242	A	251	GLY	0	-0.001	-0.013	30.836	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.866	-0.927	23.985	-0.087	-0.087	0.000	0.000	0.000	0.000
244	A	253	THR	0	-0.063	-0.052	27.358	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	254	PHE	0	-0.010	-0.010	19.023	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	255	GLN	0	-0.027	-0.022	21.864	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	256	ALA	0	0.039	0.028	18.917	0.009	0.009	0.000	0.000	0.000	0.000
248	A	257	ILE	0	-0.020	-0.019	21.065	0.000	0.000	0.000	0.000	0.000	0.000
249	A	258	ALA	0	-0.031	-0.008	21.364	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	259	SER	0	-0.038	-0.050	22.825	0.010	0.010	0.000	0.000	0.000	0.000
251	A	260	HIS	0	-0.015	-0.002	25.056	0.006	0.006	0.000	0.000	0.000	0.000
252	A	261	SER	0	-0.032	-0.011	23.402	0.004	0.004	0.000	0.000	0.000	0.000
253	A	262	TYR	0	0.049	0.039	24.168	0.000	0.000	0.000	0.000	0.000	0.000
254	A	263	ALA	0	-0.027	-0.022	18.650	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	264	ASP	-1	-0.855	-0.929	16.307	-0.259	-0.259	0.000	0.000	0.000	0.000
256	A	265	PRO	0	0.018	0.008	16.869	-0.033	-0.033	0.000	0.000	0.000	0.000
257	A	266	LEU	0	-0.029	-0.009	13.157	0.011	0.011	0.000	0.000	0.000	0.000
258	A	267	GLN	0	-0.004	0.007	11.288	-0.191	-0.191	0.000	0.000	0.000	0.000
259	A	268	HIS	0	-0.065	-0.043	10.214	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	269	PRO	0	0.061	0.029	10.246	0.079	0.079	0.000	0.000	0.000	0.000
261	A	270	GLY	0	0.066	0.035	12.557	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	271	ARG	1	0.843	0.919	12.231	0.478	0.478	0.000	0.000	0.000	0.000
263	A	272	ALA	0	-0.007	-0.007	15.626	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	273	ASP	-1	-0.871	-0.918	18.289	-0.102	-0.102	0.000	0.000	0.000	0.000
265	A	274	LEU	0	-0.036	-0.024	18.083	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	275	THR	0	0.057	0.034	22.200	0.014	0.014	0.000	0.000	0.000	0.000
267	A	276	ALA	0	0.019	-0.004	24.895	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	277	HIS	0	0.011	0.015	27.500	0.009	0.009	0.000	0.000	0.000	0.000
269	A	278	VAL	0	0.027	0.028	31.216	0.004	0.004	0.000	0.000	0.000	0.000
270	A	279	ASP	-1	-0.783	-0.881	33.672	-0.029	-0.029	0.000	0.000	0.000	0.000
271	A	280	PHE	0	0.012	-0.030	36.108	0.003	0.003	0.000	0.000	0.000	0.000
272	A	281	ASP	-1	-0.861	-0.910	39.407	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.059	-0.041	37.456	0.003	0.003	0.000	0.000	0.000	0.000
274	A	283	LEU	0	-0.007	0.003	36.551	0.002	0.002	0.000	0.000	0.000	0.000
275	A	284	GLY	0	0.028	0.015	40.209	0.002	0.002	0.000	0.000	0.000	0.000
276	A	285	ARG	1	0.915	0.959	39.336	0.018	0.018	0.000	0.000	0.000	0.000
277	A	286	ALA	0	0.031	0.029	40.642	0.002	0.002	0.000	0.000	0.000	0.000
278	A	287	ALA	0	-0.002	0.007	42.788	0.002	0.002	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.817	-0.919	45.168	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.145	-0.069	44.920	0.002	0.002	0.000	0.000	0.000	0.000
281	A	290	ILE	0	-0.036	-0.015	44.851	0.002	0.002	0.000	0.000	0.000	0.000
282	A	291	GLY	0	-0.013	-0.005	48.241	0.001	0.001	0.000	0.000	0.000	0.000
283	A	292	ALA	0	-0.032	-0.002	47.678	0.000	0.000	0.000	0.000	0.000	0.000
284	A	293	ARG	1	0.892	0.956	49.819	0.013	0.013	0.000	0.000	0.000	0.000
285	A	294	ALA	0	-0.013	-0.006	46.700	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	295	HIS	0	-0.010	-0.012	47.706	0.000	0.000	0.000	0.000	0.000	0.000
287	A	296	GLY	0	0.012	0.035	47.281	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	297	PRO	0	-0.008	-0.021	43.139	0.001	0.001	0.000	0.000	0.000	0.000
289	A	298	VAL	0	-0.010	-0.015	44.798	0.000	0.000	0.000	0.000	0.000	0.000
290	A	299	THR	0	0.016	0.004	42.637	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	300	GLN	0	0.035	0.012	39.201	0.003	0.003	0.000	0.000	0.000	0.000
292	A	301	GLY	0	0.025	-0.007	42.904	0.001	0.001	0.000	0.000	0.000	0.000
293	A	302	ALA	0	-0.085	-0.034	45.020	0.001	0.001	0.000	0.000	0.000	0.000
294	A	303	PHE	0	0.037	0.019	45.517	0.001	0.001	0.000	0.000	0.000	0.000
295	A	304	LEU	0	0.037	0.002	43.300	0.001	0.001	0.000	0.000	0.000	0.000
296	A	305	LYS	1	0.944	0.967	47.775	0.040	0.040	0.000	0.000	0.000	0.000
297	A	306	ARG	1	0.920	0.976	50.433	0.029	0.029	0.000	0.000	0.000	0.000
298	A	307	LEU	0	-0.025	0.006	48.564	0.001	0.001	0.000	0.000	0.000	0.000
299	A	308	GLY	0	-0.004	0.008	52.284	0.001	0.001	0.000	0.000	0.000	0.000
300	A	309	ILE	0	-0.006	-0.016	45.797	0.000	0.000	0.000	0.000	0.000	0.000
301	A	310	GLU	-1	-0.912	-0.962	50.294	-0.036	-0.036	0.000	0.000	0.000	0.000
302	A	311	THR	0	0.018	0.007	51.862	0.000	0.000	0.000	0.000	0.000	0.000
303	A	312	ARG	1	0.847	0.932	50.645	0.034	0.034	0.000	0.000	0.000	0.000
304	A	313	ALA	0	0.070	0.011	49.157	0.000	0.000	0.000	0.000	0.000	0.000
305	A	314	LEU	0	0.028	0.012	50.696	0.000	0.000	0.000	0.000	0.000	0.000
306	A	315	SER	0	-0.073	-0.033	53.841	0.001	0.001	0.000	0.000	0.000	0.000
307	A	316	LEU	0	-0.063	-0.034	48.978	0.001	0.001	0.000	0.000	0.000	0.000
308	A	317	MET	0	-0.022	-0.004	49.912	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	318	ALA	0	-0.042	-0.012	52.181	0.000	0.000	0.000	0.000	0.000	0.000
310	A	319	LYS	1	0.903	0.944	54.866	0.029	0.029	0.000	0.000	0.000	0.000
311	A	320	ALA	0	0.006	0.035	50.177	0.000	0.000	0.000	0.000	0.000	0.000
312	A	321	THR	0	0.003	-0.002	49.010	0.000	0.000	0.000	0.000	0.000	0.000
313	A	322	PRO	0	0.055	-0.001	50.322	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	323	GLN	0	0.009	0.019	43.314	0.000	0.000	0.000	0.000	0.000	0.000
315	A	324	VAL	0	0.047	0.028	45.635	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	325	SER	0	-0.017	-0.006	46.678	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	326	GLU	-1	-0.918	-0.963	44.543	-0.055	-0.055	0.000	0.000	0.000	0.000
318	A	327	ASP	-1	-0.881	-0.948	42.089	-0.061	-0.061	0.000	0.000	0.000	0.000
319	A	328	ILE	0	-0.077	-0.041	43.260	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	329	ALA	0	0.035	0.008	45.580	0.000	0.000	0.000	0.000	0.000	0.000
321	A	330	GLY	0	-0.004	0.000	42.253	0.000	0.000	0.000	0.000	0.000	0.000
322	A	331	ALA	0	0.000	-0.004	41.054	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	332	LEU	0	0.020	0.012	42.131	0.000	0.000	0.000	0.000	0.000	0.000
324	A	333	GLN	0	-0.025	-0.007	42.733	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	334	ARG	1	0.947	0.975	33.822	0.079	0.079	0.000	0.000	0.000	0.000
326	A	335	LEU	0	0.019	0.015	39.355	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	336	THR	0	-0.043	-0.033	41.425	0.002	0.002	0.000	0.000	0.000	0.000
328	A	337	GLY	0	0.002	0.007	42.786	0.002	0.002	0.000	0.000	0.000	0.000
329	A	338	GLU	-1	-0.895	-0.946	40.375	-0.052	-0.052	0.000	0.000	0.000	0.000
330	A	339	GLY	0	0.046	0.024	38.407	0.001	0.001	0.000	0.000	0.000	0.000
331	A	340	ARG	1	0.912	0.929	36.254	0.072	0.072	0.000	0.000	0.000	0.000
332	A	341	GLY	0	0.038	0.023	34.270	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	342	ALA	0	-0.063	-0.005	34.989	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	343	MET	0	0.027	0.008	33.589	0.000	0.000	0.000	0.000	0.000	0.000
335	A	344	GLY	0	-0.015	0.020	37.837	0.002	0.002	0.000	0.000	0.000	0.000
336	A	345	SER	0	-0.006	-0.026	40.384	0.004	0.004	0.000	0.000	0.000	0.000
337	A	346	MET	0	-0.045	-0.012	35.200	0.002	0.002	0.000	0.000	0.000	0.000
338	A	347	PHE	0	0.071	0.028	33.310	0.001	0.001	0.000	0.000	0.000	0.000
339	A	348	LYS	1	0.745	0.875	37.824	0.052	0.052	0.000	0.000	0.000	0.000
340	A	349	VAL	0	0.024	0.010	39.922	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	350	ILE	0	-0.002	0.005	41.514	0.001	0.001	0.000	0.000	0.000	0.000
342	A	351	GLY	0	0.010	0.016	43.852	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	352	VAL	0	-0.013	-0.007	43.974	0.001	0.001	0.000	0.000	0.000	0.000
344	A	353	SER	0	0.004	-0.006	46.948	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	354	ASP	-1	-0.785	-0.872	50.128	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	355	PRO	0	0.030	0.011	52.574	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	356	LYS	1	0.919	0.961	54.628	0.011	0.011	0.000	0.000	0.000	0.000
348	A	357	ILE	0	-0.108	-0.049	53.496	0.000	0.000	0.000	0.000	0.000	0.000
349	A	358	GLU	-1	-0.918	-0.973	55.167	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	359	THR	0	-0.046	-0.018	54.970	0.000	0.000	0.000	0.000	0.000	0.000
351	A	360	LEU	0	0.003	0.004	49.671	0.000	0.000	0.000	0.000	0.000	0.000
352	A	361	VAL	0	0.044	0.013	53.287	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	362	ALA	0	-0.039	-0.020	50.519	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	363	LEU	0	-0.089	-0.054	46.779	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	364	SER	0	0.012	-0.004	50.553	0.000	0.000	0.000	0.000	0.000	0.000
356	A	365	ASP	-1	-0.904	-0.939	53.450	-0.022	-0.022	0.000	0.000	0.000	0.000
357	A	366	ASP	-1	-0.976	-0.982	54.430	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ILE)