FMO DATABASE

FMODB ID: 896KY

Calculation Name: 1XKJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XKJ

Chain ID: A

ChEMBL ID:

UniProt ID: P07739

Base Structure: X-ray

Registration Date: 2023-09-23

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	324
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5011604.63929
FMO2-HF: Nuclear repulsion	4882377.660644
FMO2-HF: Total energy	-129226.978646
FMO2-MP2: Total energy	-129598.962352

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:1:MET)

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

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.
-26.556	-13.493	13.533	-8.583	-18.013	-0.069

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.018

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	3	PHE	0	0.053	0.011	2.628	-6.546	-2.528	4.201	-2.268	-5.952	-0.011
4	A	4	GLY	0	0.029	0.005	4.827	0.200	0.254	-0.001	-0.005	-0.047	0.000
5	A	5	LEU	0	-0.017	-0.001	8.432	0.132	0.132	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.049	-0.022	11.337	-0.051	-0.051	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.000	-0.006	14.121	0.039	0.039	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.028	-0.029	17.085	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.035	-0.053	19.425	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.012	0.009	21.189	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.015	0.011	24.456	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.006	-0.010	27.048	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.008	-0.017	30.313	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.853	0.928	29.578	0.040	0.040	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.784	0.899	23.200	0.071	0.071	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.025	-0.015	30.098	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.059	0.007	29.642	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.910	-0.937	29.482	-0.069	-0.069	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.071	0.042	29.332	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.022	0.007	25.004	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.024	-0.010	24.583	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.948	-0.964	25.571	-0.075	-0.075	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.808	-0.895	23.145	-0.085	-0.085	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.014	0.028	20.173	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.037	-0.029	20.860	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.923	-0.946	22.786	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.011	-0.021	16.813	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.028	-0.007	17.655	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.017	0.008	18.512	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.093	-0.075	17.344	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.021	-0.024	13.057	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.749	-0.849	14.727	-0.249	-0.249	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.078	-0.030	16.945	0.013	0.013	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.101	-0.035	13.131	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.936	0.954	9.566	0.281	0.281	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.048	-0.013	8.331	-0.228	-0.228	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.845	-0.911	7.793	-0.604	-0.604	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.024	-0.023	9.539	0.188	0.188	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.000	0.025	11.217	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.006	-0.013	13.347	0.019	0.019	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.008	0.004	15.119	0.023	0.023	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.003	0.007	17.772	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.790	-0.873	19.121	-0.144	-0.144	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.026	-0.022	22.473	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.060	-0.040	25.115	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.061	-0.047	28.914	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.004	-0.001	28.154	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.023	-0.030	29.212	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.029	-0.025	24.587	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.053	0.029	23.852	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.026	-0.022	24.515	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.028	-0.004	23.498	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.095	0.057	24.900	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.027	-0.022	26.873	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.028	0.007	21.394	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.028	0.017	22.293	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.007	0.003	24.292	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.011	-0.008	22.643	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.009	0.004	20.748	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.045	0.011	22.132	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.054	-0.021	25.036	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.048	0.010	19.255	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.048	0.000	19.376	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.020	-0.005	22.333	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.075	-0.023	22.277	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.044	-0.017	18.995	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.872	0.920	20.298	0.106	0.106	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.090	-0.052	15.986	0.033	0.033	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.001	0.017	14.020	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.903	0.960	10.530	0.482	0.482	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.015	-0.015	14.621	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.013	0.002	14.456	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.024	0.004	16.400	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.032	-0.022	12.670	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.041	0.015	15.856	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.849	0.934	18.475	0.188	0.188	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.049	0.021	21.765	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.009	-0.011	23.670	0.015	0.015	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.006	0.004	26.143	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.007	0.009	28.536	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.030	-0.004	28.012	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.007	-0.002	31.083	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.063	0.027	29.865	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.028	0.004	30.232	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.943	0.979	32.180	0.074	0.074	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.020	25.757	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.033	0.013	27.187	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.906	-0.955	28.527	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.954	-0.989	27.410	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.017	-0.010	23.840	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.003	-0.009	24.688	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.006	0.002	26.998	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.026	-0.004	22.858	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.783	-0.853	22.155	-0.101	-0.101	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.025	-0.029	23.839	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.083	-0.028	26.799	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.079	-0.062	22.198	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.949	-0.974	22.616	-0.061	-0.061	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.033	0.028	20.264	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.758	0.875	17.483	0.166	0.166	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.026	0.004	17.475	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.026	-0.018	14.801	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	-0.012	16.725	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.051	0.034	16.017	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.050	-0.034	16.725	0.032	0.032	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.010	-0.015	18.323	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.766	-0.858	20.568	-0.125	-0.125	0.000	0.000	0.000	0.000
108	A	108	CYS	0	-0.092	-0.062	23.113	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.850	-0.919	20.205	-0.219	-0.219	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.888	0.965	24.505	0.126	0.126	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.030	0.004	27.792	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.050	-0.038	31.113	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.786	-0.901	29.139	-0.107	-0.107	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.006	-0.012	30.248	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.863	0.923	32.774	0.081	0.081	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.006	0.022	34.355	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.020	-0.018	30.871	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.099	-0.067	35.482	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.916	0.981	32.688	0.090	0.090	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.025	0.000	35.752	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.013	-0.009	33.509	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.927	-0.937	34.116	-0.070	-0.070	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.013	-0.024	34.279	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLN	0	0.002	-0.015	26.987	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.037	0.018	24.688	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.048	0.020	28.850	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.024	0.025	31.264	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.019	0.020	21.752	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.006	-0.016	26.767	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.814	-0.889	27.759	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.081	-0.046	28.281	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.007	-0.011	22.102	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.835	0.909	26.538	0.075	0.075	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.007	-0.001	28.917	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.029	-0.003	25.191	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.032	0.009	24.157	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.911	-0.936	26.747	-0.056	-0.056	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.023	-0.011	29.775	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.037	-0.026	22.167	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.024	-0.012	25.291	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.046	-0.026	27.665	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.020	0.027	30.783	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.112	-0.073	32.342	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	CYS	0	0.032	0.024	33.253	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	HIS	0	-0.016	-0.027	35.134	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.017	0.041	35.613	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.023	-0.035	37.441	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.042	-0.021	35.230	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.902	-0.962	39.104	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	0.010	34.242	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.022	-0.032	32.668	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.010	0.010	38.192	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.027	-0.023	36.015	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.008	-0.005	41.590	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.966	0.991	38.657	0.030	0.030	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.000	0.015	37.202	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.034	-0.021	36.928	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.007	-0.004	32.002	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.063	0.012	33.212	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.010	-0.012	30.349	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	HIS	0	0.027	-0.014	30.886	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.044	0.025	25.284	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.071	-0.016	23.012	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.045	-0.051	19.353	0.015	0.015	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.984	-0.997	22.676	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.003	0.008	21.970	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.020	-0.009	22.878	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.028	-0.005	19.616	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.019	0.007	14.788	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	GLN	0	0.024	0.009	16.653	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.062	-0.017	12.867	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.005	0.019	14.912	0.025	0.025	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.031	-0.041	14.701	-0.075	-0.075	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.014	0.003	14.295	0.042	0.042	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.028	0.002	16.075	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.000	-0.027	19.350	0.015	0.015	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.883	0.934	20.695	0.141	0.141	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.828	-0.895	22.112	-0.144	-0.144	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.009	-0.001	19.287	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.016	0.012	16.636	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.869	-0.916	18.899	-0.115	-0.115	0.000	0.000	0.000	0.000
182	A	182	TRP	0	-0.020	-0.026	20.540	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.005	-0.010	17.324	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.011	-0.015	18.218	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.780	0.882	19.174	0.122	0.122	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.031	-0.008	21.001	0.019	0.019	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.010	0.023	18.028	0.016	0.016	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.033	-0.002	16.736	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.012	-0.005	11.309	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.007	0.009	11.627	0.049	0.049	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.028	-0.014	9.648	-0.185	-0.185	0.000	0.000	0.000	0.000
192	A	192	PHE	0	-0.024	-0.033	8.250	0.146	0.146	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.844	0.892	10.735	0.210	0.210	0.000	0.000	0.000	0.000
194	A	194	TRP	0	0.068	0.020	12.432	0.015	0.015	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.796	-0.875	13.301	-0.192	-0.192	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.808	-0.877	14.645	-0.261	-0.261	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.035	0.027	15.071	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.015	-0.042	11.511	-0.110	-0.110	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.056	-0.025	13.793	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.025	-0.014	16.739	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.888	0.928	10.232	0.361	0.361	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.983	0.998	12.992	0.142	0.142	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.858	-0.909	13.869	-0.161	-0.161	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.010	-0.001	14.817	0.019	0.019	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.017	0.008	11.769	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.031	-0.009	13.618	0.023	0.023	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.029	0.009	16.555	0.022	0.022	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.000	-0.022	14.879	0.020	0.020	0.000	0.000	0.000	0.000
209	A	209	HIS	0	0.036	0.011	15.337	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.956	-0.970	17.227	-0.089	-0.089	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.031	-0.005	20.779	0.023	0.023	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.046	0.028	18.360	0.018	0.018	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.051	-0.030	20.181	0.023	0.023	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.062	-0.030	21.605	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	HIS	0	-0.088	-0.059	24.195	0.012	0.012	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.027	0.005	24.152	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.009	-0.002	19.408	0.012	0.012	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.836	-0.900	17.289	0.081	0.081	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.016	-0.011	14.758	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.080	-0.052	13.267	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.052	-0.037	11.427	0.133	0.133	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.012	0.009	11.368	0.016	0.016	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.852	0.907	2.319	-3.720	-2.966	0.632	-0.616	-0.770	0.002
224	A	224	HIS	0	0.078	0.065	7.801	-0.121	-0.121	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.833	0.900	5.688	0.359	0.359	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.033	0.029	5.200	0.327	0.327	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.037	-0.007	6.697	0.025	0.025	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.003	-0.013	7.379	0.063	0.063	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.005	0.005	10.674	0.014	0.014	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.033	-0.026	10.693	0.063	0.063	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.054	-0.059	13.701	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.015	-0.013	12.556	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.037	0.013	17.565	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.016	-0.013	21.004	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.861	-0.928	22.924	0.033	0.033	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.018	-0.006	21.475	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.804	-0.883	22.301	0.020	0.020	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.031	-0.007	25.237	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.033	-0.007	20.036	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.769	0.837	19.759	-0.056	-0.056	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.021	-0.001	22.509	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.830	-0.915	22.810	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.005	-0.004	20.120	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.849	0.887	22.098	0.023	0.023	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.026	-0.022	24.527	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.048	-0.015	19.777	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.013	-0.006	19.348	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.886	-0.922	23.588	-0.058	-0.058	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.818	-0.902	27.179	-0.069	-0.069	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.036	0.023	20.547	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.005	-0.008	23.110	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.774	0.878	25.502	0.063	0.063	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.853	-0.886	27.499	-0.104	-0.104	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.017	-0.014	24.354	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.101	-0.065	20.041	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	SER	0	0.002	0.006	26.474	0.007	0.007	0.000	0.000	0.000	0.000
257	A	257	ASN	0	-0.078	-0.041	29.678	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.007	0.003	24.966	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.834	-0.940	28.383	-0.047	-0.047	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.067	-0.016	27.701	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.777	-0.877	26.796	-0.040	-0.040	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.051	-0.016	22.507	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.862	0.923	19.100	0.150	0.150	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.001	0.019	21.715	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.017	0.005	21.974	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.855	-0.907	18.320	-0.117	-0.117	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.025	-0.015	17.302	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.004	-0.017	16.794	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.054	-0.019	17.732	0.017	0.017	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.832	-0.902	13.835	-0.121	-0.121	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.025	-0.002	12.321	-0.029	-0.029	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.001	0.027	10.485	0.033	0.033	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.012	-0.013	12.585	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.025	0.008	16.385	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.022	-0.027	18.692	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.018	-0.006	13.047	0.047	0.047	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.847	-0.918	14.406	0.234	0.234	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.796	-0.870	14.771	0.128	0.128	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.045	-0.015	13.278	0.047	0.047	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.014	-0.038	9.658	0.086	0.086	0.000	0.000	0.000	0.000
281	A	281	GLN	0	-0.007	0.000	9.932	0.202	0.202	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.050	0.018	10.578	0.018	0.018	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.022	0.019	6.904	-0.085	-0.085	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.894	0.942	6.241	-0.868	-0.868	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.034	0.017	7.119	-0.271	-0.271	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.043	0.033	7.591	-0.129	-0.129	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.009	-0.014	2.290	-1.116	-0.691	2.079	-0.407	-2.097	-0.002
288	A	288	GLU	-1	-0.980	-0.986	4.958	-0.158	-0.134	-0.001	-0.001	-0.023	0.000
289	A	289	CYS	0	-0.129	-0.059	7.733	0.055	0.055	0.000	0.000	0.000	0.000
290	A	290	CYS	0	-0.075	-0.045	7.284	-0.060	-0.060	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.025	0.031	6.556	0.085	0.085	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.036	-0.007	4.158	0.070	0.204	0.000	-0.020	-0.114	0.000
293	A	293	ALA	0	-0.002	-0.008	2.991	-2.594	-1.114	0.287	-0.701	-1.066	-0.005
294	A	294	ASP	-1	-0.825	-0.900	2.432	-7.441	-4.735	5.026	-3.339	-4.393	-0.042
295	A	295	LEU	0	0.019	0.008	2.993	-0.321	1.048	0.784	-0.215	-1.937	-0.002
296	A	296	LEU	0	-0.025	-0.003	4.253	-0.006	0.100	0.001	-0.023	-0.084	0.000
297	A	297	MET	0	-0.010	-0.011	6.388	0.301	0.301	0.000	0.000	0.000	0.000
298	A	298	SER	0	0.020	0.001	10.403	-0.050	-0.050	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.053	-0.005	10.456	0.043	0.043	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.733	-0.838	15.939	-0.160	-0.160	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.011	0.009	18.466	0.012	0.012	0.000	0.000	0.000	0.000
302	A	302	MET	0	-0.059	0.015	16.623	0.016	0.016	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.824	-0.917	21.661	-0.055	-0.055	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.829	-0.908	24.893	-0.024	-0.024	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.851	0.889	21.648	0.085	0.085	0.000	0.000	0.000	0.000
306	A	306	ALA	0	-0.040	-0.012	22.565	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.002	-0.003	20.607	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	308	GLN	0	-0.007	0.000	18.322	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.887	0.931	17.578	0.059	0.059	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.014	0.007	17.843	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.003	-0.013	14.263	0.008	0.008	0.000	0.000	0.000	0.000
312	A	312	ILE	0	0.008	0.011	13.347	0.023	0.023	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.751	-0.848	12.982	-0.107	-0.107	0.000	0.000	0.000	0.000
314	A	314	VAL	0	-0.056	-0.016	13.072	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.000	0.008	7.910	0.014	0.014	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.074	0.027	9.197	-0.153	-0.153	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.015	-0.004	10.911	-0.065	-0.065	0.000	0.000	0.000	0.000
318	A	318	ASN	0	-0.031	-0.035	9.012	-0.112	-0.112	0.000	0.000	0.000	0.000
319	A	319	ILE	0	0.035	0.027	5.604	-0.027	-0.027	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.032	-0.017	7.834	-0.133	-0.133	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.826	0.921	10.564	-0.040	-0.040	0.000	0.000	0.000	0.000
322	A	322	TYR	0	-0.052	-0.047	7.562	0.059	0.059	0.000	0.000	0.000	0.000
323	A	323	HIS	0	0.005	0.028	2.850	-4.099	-2.106	0.525	-0.988	-1.530	-0.009
324	A	324	SER	0	-0.021	0.010	5.523	-0.055	-0.055	0.000	0.000	0.000	0.000

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