FMO DATABASE

FMODB ID: K8ZL3

Calculation Name: 4X0V-F-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4X0V

Chain ID: F

ChEMBL ID:

UniProt ID: R9RX81

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	374
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6962241.892521
FMO2-HF: Nuclear repulsion	6810465.420769
FMO2-HF: Total energy	-151776.471752
FMO2-MP2: Total energy	-152219.973571

3D Structure Molmil

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:23:ALA)

Summations of interaction energy for fragment #1(A:23:ALA)

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.
-20.283	-14.131	17.996	-12.336	-11.813	-0.135

Interaction energy analysis for fragmet #1(A:23:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.793 / q_NPA : 0.895

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	25	ILE	0	0.057	0.038	3.888	2.101	3.464	-0.011	-0.625	-0.727	-0.001
314	A	336	LEU	0	-0.029	-0.035	2.168	-2.279	-2.102	2.229	-0.866	-1.539	-0.006
315	A	337	GLN	0	-0.014	-0.028	2.497	-21.325	-18.497	1.442	-1.913	-2.357	-0.020
316	A	338	SER	0	0.066	0.030	3.522	2.615	2.415	0.012	0.189	-0.002	0.000
318	A	340	VAL	0	-0.051	-0.022	2.344	1.643	1.739	1.533	-0.498	-1.131	-0.002
319	A	341	GLU	-1	-0.805	-0.901	5.008	-28.451	-28.435	-0.001	-0.003	-0.012	0.000
364	A	386	GLU	-1	-0.798	-0.895	1.787	-111.541	-109.752	12.793	-8.614	-5.969	-0.106
365	A	387	ILE	0	0.036	0.017	4.657	2.767	2.850	-0.001	-0.006	-0.076	0.000
4	A	26	PRO	0	0.055	0.046	6.130	2.305	2.305	0.000	0.000	0.000	0.000
5	A	27	GLU	-1	-0.822	-0.901	8.969	-23.097	-23.097	0.000	0.000	0.000	0.000
6	A	28	ILE	0	-0.048	-0.013	10.889	1.106	1.106	0.000	0.000	0.000	0.000
7	A	29	LYS	1	0.932	0.961	14.510	17.481	17.481	0.000	0.000	0.000	0.000
8	A	30	ILE	0	0.061	0.053	16.858	0.540	0.540	0.000	0.000	0.000	0.000
9	A	31	ALA	0	0.031	0.012	19.951	-0.083	-0.083	0.000	0.000	0.000	0.000
10	A	32	SER	0	-0.006	-0.008	23.490	-0.289	-0.289	0.000	0.000	0.000	0.000
11	A	33	ARG	1	0.917	0.970	24.747	11.667	11.667	0.000	0.000	0.000	0.000
12	A	34	LYS	1	0.913	0.955	27.662	9.078	9.078	0.000	0.000	0.000	0.000
13	A	35	ILE	0	0.078	0.054	26.680	0.149	0.149	0.000	0.000	0.000	0.000
14	A	36	PRO	0	-0.017	0.000	30.593	0.187	0.187	0.000	0.000	0.000	0.000
15	A	37	ASN	0	-0.016	-0.009	33.230	-0.419	-0.419	0.000	0.000	0.000	0.000
16	A	38	ASN	0	-0.004	-0.003	34.343	0.126	0.126	0.000	0.000	0.000	0.000
17	A	39	ALA	0	0.043	0.001	34.138	-0.247	-0.247	0.000	0.000	0.000	0.000
18	A	40	ALA	0	0.034	0.038	33.609	-0.208	-0.208	0.000	0.000	0.000	0.000
19	A	41	LEU	0	0.019	0.015	29.879	-0.319	-0.319	0.000	0.000	0.000	0.000
20	A	42	LYS	1	0.911	0.955	29.108	9.358	9.358	0.000	0.000	0.000	0.000
21	A	43	PHE	0	0.029	0.025	29.208	-0.321	-0.321	0.000	0.000	0.000	0.000
22	A	44	VAL	0	0.069	0.023	26.034	-0.298	-0.298	0.000	0.000	0.000	0.000
23	A	45	LYS	1	0.879	0.974	24.321	11.684	11.684	0.000	0.000	0.000	0.000
24	A	46	ASP	-1	-0.856	-0.893	24.356	-11.779	-11.779	0.000	0.000	0.000	0.000
25	A	47	MET	0	-0.004	0.019	24.175	-0.371	-0.371	0.000	0.000	0.000	0.000
26	A	48	LYS	1	0.795	0.899	17.106	16.155	16.155	0.000	0.000	0.000	0.000
27	A	49	ILE	0	0.023	-0.014	14.795	-0.420	-0.420	0.000	0.000	0.000	0.000
28	A	50	GLY	0	-0.006	-0.009	19.083	0.286	0.286	0.000	0.000	0.000	0.000
29	A	51	TRP	0	-0.043	-0.025	15.731	-0.249	-0.249	0.000	0.000	0.000	0.000
30	A	52	ASN	0	-0.007	-0.022	18.804	1.418	1.418	0.000	0.000	0.000	0.000
31	A	53	LEU	0	-0.028	-0.011	20.145	-0.529	-0.529	0.000	0.000	0.000	0.000
32	A	54	GLY	0	0.086	0.037	21.351	0.626	0.626	0.000	0.000	0.000	0.000
33	A	55	ASN	0	-0.033	-0.021	22.594	-0.309	-0.309	0.000	0.000	0.000	0.000
34	A	56	THR	0	-0.015	-0.016	24.272	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	57	PHE	0	-0.011	-0.010	26.689	0.333	0.333	0.000	0.000	0.000	0.000
36	A	58	ASP	-1	-0.760	-0.868	26.101	-11.509	-11.509	0.000	0.000	0.000	0.000
37	A	59	ALA	0	-0.005	0.027	28.849	0.203	0.203	0.000	0.000	0.000	0.000
38	A	60	ALA	0	-0.025	-0.027	30.163	0.326	0.326	0.000	0.000	0.000	0.000
39	A	61	PHE	0	-0.005	-0.002	32.059	-0.216	-0.216	0.000	0.000	0.000	0.000
40	A	62	GLU	-1	-0.800	-0.865	35.661	-7.924	-7.924	0.000	0.000	0.000	0.000
41	A	63	ASN	0	-0.023	-0.015	38.868	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	64	PRO	0	0.026	0.021	38.368	-0.066	-0.066	0.000	0.000	0.000	0.000
43	A	65	SER	0	-0.023	-0.005	38.538	0.169	0.169	0.000	0.000	0.000	0.000
44	A	66	PHE	0	-0.046	-0.036	35.332	-0.072	-0.072	0.000	0.000	0.000	0.000
45	A	67	ASP	-1	-0.875	-0.927	40.274	-7.088	-7.088	0.000	0.000	0.000	0.000
46	A	68	ASP	-1	-0.776	-0.846	38.925	-8.158	-8.158	0.000	0.000	0.000	0.000
47	A	69	GLU	-1	-0.745	-0.865	38.099	-7.976	-7.976	0.000	0.000	0.000	0.000
48	A	70	LEU	0	-0.036	-0.036	35.370	-0.218	-0.218	0.000	0.000	0.000	0.000
49	A	71	LEU	0	-0.001	0.006	33.680	-0.339	-0.339	0.000	0.000	0.000	0.000
50	A	72	TYR	0	-0.025	-0.025	32.376	-0.238	-0.238	0.000	0.000	0.000	0.000
51	A	73	GLU	-1	-0.744	-0.821	28.942	-10.720	-10.720	0.000	0.000	0.000	0.000
52	A	74	THR	0	-0.026	-0.037	28.002	-0.363	-0.363	0.000	0.000	0.000	0.000
53	A	75	ALA	0	-0.015	0.005	28.072	-0.332	-0.332	0.000	0.000	0.000	0.000
54	A	76	TRP	0	0.014	0.012	25.743	-0.122	-0.122	0.000	0.000	0.000	0.000
55	A	77	CYS	0	-0.020	0.012	22.669	-0.508	-0.508	0.000	0.000	0.000	0.000
56	A	78	GLY	0	0.010	0.020	23.214	-0.536	-0.536	0.000	0.000	0.000	0.000
57	A	79	VAL	0	-0.071	-0.043	22.635	0.168	0.168	0.000	0.000	0.000	0.000
58	A	80	LYS	1	0.944	0.989	25.588	9.521	9.521	0.000	0.000	0.000	0.000
59	A	81	THR	0	0.030	-0.008	25.088	-0.425	-0.425	0.000	0.000	0.000	0.000
60	A	82	THR	0	0.010	0.000	26.040	0.437	0.437	0.000	0.000	0.000	0.000
61	A	83	LYS	1	0.853	0.911	26.183	10.825	10.825	0.000	0.000	0.000	0.000
62	A	84	GLN	0	0.085	0.037	25.090	-0.309	-0.309	0.000	0.000	0.000	0.000
63	A	85	MET	0	-0.027	0.025	21.369	-0.667	-0.667	0.000	0.000	0.000	0.000
64	A	86	ILE	0	0.023	0.007	21.270	-0.662	-0.662	0.000	0.000	0.000	0.000
65	A	87	ASP	-1	-0.792	-0.871	22.615	-12.124	-12.124	0.000	0.000	0.000	0.000
66	A	88	THR	0	-0.025	-0.022	17.539	-0.516	-0.516	0.000	0.000	0.000	0.000
67	A	89	VAL	0	0.007	0.014	17.965	-1.023	-1.023	0.000	0.000	0.000	0.000
68	A	90	LYS	1	0.904	0.957	18.498	13.303	13.303	0.000	0.000	0.000	0.000
69	A	91	LYS	1	0.882	0.934	19.187	15.565	15.565	0.000	0.000	0.000	0.000
70	A	92	ALA	0	0.010	0.018	14.275	-0.508	-0.508	0.000	0.000	0.000	0.000
71	A	93	GLY	0	-0.005	0.005	14.924	-0.990	-0.990	0.000	0.000	0.000	0.000
72	A	94	PHE	0	0.016	0.014	13.544	0.319	0.319	0.000	0.000	0.000	0.000
73	A	95	ASN	0	-0.048	-0.045	18.595	0.422	0.422	0.000	0.000	0.000	0.000
74	A	96	THR	0	0.008	0.003	21.495	0.900	0.900	0.000	0.000	0.000	0.000
75	A	97	ILE	0	-0.023	-0.010	21.580	-0.689	-0.689	0.000	0.000	0.000	0.000
76	A	98	ARG	1	0.751	0.879	22.963	12.401	12.401	0.000	0.000	0.000	0.000
77	A	99	ILE	0	-0.008	-0.012	24.228	-0.432	-0.432	0.000	0.000	0.000	0.000
78	A	100	PRO	0	0.009	0.023	25.120	0.439	0.439	0.000	0.000	0.000	0.000
79	A	101	VAL	0	-0.034	-0.035	28.101	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	102	SER	0	-0.006	-0.012	31.533	0.154	0.154	0.000	0.000	0.000	0.000
81	A	103	TRP	0	-0.012	-0.037	33.743	0.184	0.184	0.000	0.000	0.000	0.000
82	A	104	HIS	1	0.857	0.901	35.924	8.630	8.630	0.000	0.000	0.000	0.000
83	A	105	ASN	0	-0.041	-0.029	36.724	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	106	HIS	1	0.805	0.908	34.927	8.677	8.677	0.000	0.000	0.000	0.000
85	A	107	VAL	0	-0.023	-0.001	40.188	0.078	0.078	0.000	0.000	0.000	0.000
86	A	108	THR	0	0.007	0.008	43.370	0.097	0.097	0.000	0.000	0.000	0.000
87	A	109	GLY	0	0.054	0.026	47.076	0.028	0.028	0.000	0.000	0.000	0.000
88	A	110	SER	0	0.017	0.002	49.313	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	111	ASN	0	-0.013	-0.029	49.666	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	112	PHE	0	0.050	0.048	44.195	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	113	THR	0	0.021	0.026	44.913	-0.080	-0.080	0.000	0.000	0.000	0.000
92	A	114	ILE	0	-0.012	-0.012	39.993	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	115	SER	0	-0.023	-0.038	41.414	0.174	0.174	0.000	0.000	0.000	0.000
94	A	116	LYS	1	0.837	0.891	41.632	7.030	7.030	0.000	0.000	0.000	0.000
95	A	117	ARG	1	0.863	0.901	40.161	7.681	7.681	0.000	0.000	0.000	0.000
96	A	118	TRP	0	0.046	0.027	32.586	-0.186	-0.186	0.000	0.000	0.000	0.000
97	A	119	LEU	0	0.011	0.004	36.875	-0.239	-0.239	0.000	0.000	0.000	0.000
98	A	120	ASP	-1	-0.823	-0.884	37.790	-7.641	-7.641	0.000	0.000	0.000	0.000
99	A	121	ARG	1	0.692	0.806	30.274	9.765	9.765	0.000	0.000	0.000	0.000
100	A	122	VAL	0	0.037	0.017	32.714	-0.289	-0.289	0.000	0.000	0.000	0.000
101	A	123	GLN	0	0.004	0.010	32.978	-0.110	-0.110	0.000	0.000	0.000	0.000
102	A	124	GLN	0	0.031	0.016	33.704	-0.383	-0.383	0.000	0.000	0.000	0.000
103	A	125	VAL	0	0.000	0.002	27.867	-0.237	-0.237	0.000	0.000	0.000	0.000
104	A	126	VAL	0	0.023	0.025	29.118	-0.373	-0.373	0.000	0.000	0.000	0.000
105	A	127	ASP	-1	-0.797	-0.873	30.854	-9.017	-9.017	0.000	0.000	0.000	0.000
106	A	128	TYR	0	-0.066	-0.037	28.090	-0.118	-0.118	0.000	0.000	0.000	0.000
107	A	129	ALA	0	0.038	0.020	26.874	-0.299	-0.299	0.000	0.000	0.000	0.000
108	A	130	MET	0	0.001	0.007	27.974	-0.136	-0.136	0.000	0.000	0.000	0.000
109	A	131	LYS	1	0.915	0.954	31.126	9.575	9.575	0.000	0.000	0.000	0.000
110	A	132	ASN	0	-0.056	-0.059	25.599	-0.222	-0.222	0.000	0.000	0.000	0.000
111	A	133	LYS	1	0.875	0.943	26.994	9.437	9.437	0.000	0.000	0.000	0.000
112	A	134	MET	0	-0.015	0.026	23.095	-0.223	-0.223	0.000	0.000	0.000	0.000
113	A	135	TYR	0	-0.088	-0.072	25.949	0.631	0.631	0.000	0.000	0.000	0.000
114	A	136	VAL	0	-0.029	-0.020	26.234	-0.415	-0.415	0.000	0.000	0.000	0.000
115	A	137	ILE	0	0.030	0.015	25.333	0.345	0.345	0.000	0.000	0.000	0.000
116	A	138	ILE	0	-0.004	0.012	28.312	-0.211	-0.211	0.000	0.000	0.000	0.000
117	A	139	ASN	0	0.011	-0.017	28.785	0.296	0.296	0.000	0.000	0.000	0.000
118	A	140	ILE	0	-0.009	0.019	32.322	0.154	0.154	0.000	0.000	0.000	0.000
119	A	141	HIS	0	0.060	0.012	26.471	0.181	0.181	0.000	0.000	0.000	0.000
120	A	142	HIS	0	0.019	0.021	27.243	0.400	0.400	0.000	0.000	0.000	0.000
121	A	143	ASP	-1	-0.750	-0.864	32.566	-8.428	-8.428	0.000	0.000	0.000	0.000
122	A	144	ILE	0	-0.038	-0.011	33.751	0.303	0.303	0.000	0.000	0.000	0.000
123	A	145	MET	0	0.051	0.032	36.560	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	146	PRO	0	0.010	0.015	39.805	0.102	0.102	0.000	0.000	0.000	0.000
125	A	147	GLY	0	-0.016	-0.002	43.493	0.010	0.010	0.000	0.000	0.000	0.000
126	A	148	TYR	0	-0.022	-0.018	40.721	0.052	0.052	0.000	0.000	0.000	0.000
127	A	149	TYR	0	0.013	0.001	38.134	0.115	0.115	0.000	0.000	0.000	0.000
128	A	150	TYR	0	-0.032	-0.042	39.448	-0.102	-0.102	0.000	0.000	0.000	0.000
129	A	151	PRO	0	-0.025	0.003	37.955	0.211	0.211	0.000	0.000	0.000	0.000
130	A	152	ASN	0	0.108	0.029	41.282	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	153	SER	0	-0.038	-0.080	44.388	0.068	0.068	0.000	0.000	0.000	0.000
132	A	154	GLN	0	-0.073	-0.017	47.756	0.004	0.004	0.000	0.000	0.000	0.000
133	A	155	HIS	0	0.050	0.024	44.947	0.073	0.073	0.000	0.000	0.000	0.000
134	A	156	LEU	0	0.011	0.030	45.073	-0.067	-0.067	0.000	0.000	0.000	0.000
135	A	157	GLN	0	0.015	0.003	46.684	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	158	THR	0	-0.012	-0.004	46.109	0.085	0.085	0.000	0.000	0.000	0.000
137	A	159	SER	0	0.043	0.024	42.738	-0.134	-0.134	0.000	0.000	0.000	0.000
138	A	160	ILE	0	-0.026	-0.015	43.808	-0.114	-0.114	0.000	0.000	0.000	0.000
139	A	161	LYS	1	0.878	0.948	45.920	6.182	6.182	0.000	0.000	0.000	0.000
140	A	162	TYR	0	-0.006	-0.016	38.398	0.050	0.050	0.000	0.000	0.000	0.000
141	A	163	VAL	0	0.004	0.000	40.153	-0.099	-0.099	0.000	0.000	0.000	0.000
142	A	164	LYS	1	0.955	0.977	42.210	6.406	6.406	0.000	0.000	0.000	0.000
143	A	165	SER	0	-0.007	-0.010	45.201	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	166	ILE	0	0.026	0.024	38.604	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	167	TRP	0	-0.006	-0.015	34.717	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	168	THR	0	-0.025	-0.026	41.336	0.031	0.031	0.000	0.000	0.000	0.000
147	A	169	GLN	0	-0.044	-0.015	42.914	0.053	0.053	0.000	0.000	0.000	0.000
148	A	170	VAL	0	0.026	0.014	36.760	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	171	ALA	0	0.002	-0.002	39.905	-0.080	-0.080	0.000	0.000	0.000	0.000
150	A	172	THR	0	-0.026	-0.031	40.921	0.068	0.068	0.000	0.000	0.000	0.000
151	A	173	ARG	1	0.803	0.883	39.976	7.740	7.740	0.000	0.000	0.000	0.000
152	A	174	PHE	0	0.044	0.008	35.378	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	175	LYS	1	0.931	0.991	39.507	6.608	6.608	0.000	0.000	0.000	0.000
154	A	176	ASN	0	0.005	-0.007	42.018	0.017	0.017	0.000	0.000	0.000	0.000
155	A	177	TYR	0	-0.039	-0.027	35.062	0.029	0.029	0.000	0.000	0.000	0.000
156	A	178	ASN	0	-0.007	-0.018	34.048	0.028	0.028	0.000	0.000	0.000	0.000
157	A	179	ASP	-1	-0.812	-0.922	35.409	-8.400	-8.400	0.000	0.000	0.000	0.000
158	A	180	HIS	0	-0.004	0.002	29.212	0.193	0.193	0.000	0.000	0.000	0.000
159	A	181	LEU	0	-0.029	0.007	30.581	-0.348	-0.348	0.000	0.000	0.000	0.000
160	A	182	ILE	0	-0.014	-0.005	28.851	0.324	0.324	0.000	0.000	0.000	0.000
161	A	183	PHE	0	0.001	-0.002	32.038	-0.057	-0.057	0.000	0.000	0.000	0.000
162	A	184	GLU	-1	-0.770	-0.885	28.454	-10.769	-10.769	0.000	0.000	0.000	0.000
163	A	185	ALA	0	0.006	0.001	32.673	0.018	0.018	0.000	0.000	0.000	0.000
164	A	186	VAL	0	-0.034	-0.025	33.734	0.216	0.216	0.000	0.000	0.000	0.000
165	A	187	ASN	0	0.058	0.034	27.916	-0.415	-0.415	0.000	0.000	0.000	0.000
166	A	188	GLU	-1	-0.880	-0.936	26.093	-11.241	-11.241	0.000	0.000	0.000	0.000
167	A	189	PRO	0	0.013	0.016	30.734	0.144	0.144	0.000	0.000	0.000	0.000
168	A	190	ARG	1	0.836	0.890	31.011	9.819	9.819	0.000	0.000	0.000	0.000
169	A	191	LEU	0	-0.004	-0.002	35.730	0.110	0.110	0.000	0.000	0.000	0.000
170	A	192	THR	0	-0.004	-0.024	34.241	0.008	0.008	0.000	0.000	0.000	0.000
171	A	193	GLY	0	0.021	0.014	36.003	0.269	0.269	0.000	0.000	0.000	0.000
172	A	194	SER	0	-0.014	0.012	37.798	0.144	0.144	0.000	0.000	0.000	0.000
173	A	195	ARG	1	0.970	0.980	36.838	7.112	7.112	0.000	0.000	0.000	0.000
174	A	196	PHE	0	0.014	-0.007	36.458	-0.087	-0.087	0.000	0.000	0.000	0.000
175	A	197	GLU	-1	-0.807	-0.853	32.424	-9.457	-9.457	0.000	0.000	0.000	0.000
176	A	198	TRP	0	0.021	-0.014	28.024	-0.115	-0.115	0.000	0.000	0.000	0.000
177	A	199	TRP	0	-0.038	-0.017	26.785	-0.192	-0.192	0.000	0.000	0.000	0.000
178	A	200	LEU	0	-0.009	-0.006	33.224	0.247	0.247	0.000	0.000	0.000	0.000
179	A	201	ASP	-1	-0.811	-0.896	36.628	-7.572	-7.572	0.000	0.000	0.000	0.000
180	A	202	MET	0	0.002	-0.008	38.366	0.155	0.155	0.000	0.000	0.000	0.000
181	A	203	ASN	0	-0.015	-0.002	40.869	0.296	0.296	0.000	0.000	0.000	0.000
182	A	204	ASN	0	-0.016	-0.008	42.900	0.359	0.359	0.000	0.000	0.000	0.000
183	A	205	PRO	0	-0.001	-0.015	44.073	-0.103	-0.103	0.000	0.000	0.000	0.000
184	A	206	GLU	-1	-0.873	-0.929	43.087	-7.220	-7.220	0.000	0.000	0.000	0.000
185	A	207	CYS	0	-0.003	0.004	39.655	-0.116	-0.116	0.000	0.000	0.000	0.000
186	A	208	ARG	1	0.887	0.933	40.850	6.669	6.669	0.000	0.000	0.000	0.000
187	A	209	ASP	-1	-0.816	-0.866	43.242	-6.773	-6.773	0.000	0.000	0.000	0.000
188	A	210	ALA	0	0.038	0.017	39.794	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	211	VAL	0	0.002	0.003	38.059	-0.168	-0.168	0.000	0.000	0.000	0.000
190	A	212	GLU	-1	-0.811	-0.874	40.274	-6.970	-6.970	0.000	0.000	0.000	0.000
191	A	213	ALA	0	-0.003	-0.002	42.346	0.061	0.061	0.000	0.000	0.000	0.000
192	A	214	ILE	0	-0.005	0.006	36.146	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	215	ASN	0	-0.032	-0.027	39.900	-0.212	-0.212	0.000	0.000	0.000	0.000
194	A	216	LYS	1	0.922	0.956	41.606	6.516	6.516	0.000	0.000	0.000	0.000
195	A	217	LEU	0	-0.021	-0.010	40.767	0.073	0.073	0.000	0.000	0.000	0.000
196	A	218	ASN	0	0.022	0.004	36.329	-0.090	-0.090	0.000	0.000	0.000	0.000
197	A	219	GLN	0	-0.032	-0.025	39.973	-0.085	-0.085	0.000	0.000	0.000	0.000
198	A	220	VAL	0	-0.008	-0.004	43.394	0.062	0.062	0.000	0.000	0.000	0.000
199	A	221	PHE	0	0.008	0.020	36.063	0.076	0.076	0.000	0.000	0.000	0.000
200	A	222	VAL	0	0.015	0.018	39.741	0.017	0.017	0.000	0.000	0.000	0.000
201	A	223	ASP	-1	-0.839	-0.923	41.936	-6.695	-6.695	0.000	0.000	0.000	0.000
202	A	224	THR	0	-0.062	-0.039	43.788	0.174	0.174	0.000	0.000	0.000	0.000
203	A	225	VAL	0	0.014	0.020	39.398	0.064	0.064	0.000	0.000	0.000	0.000
204	A	226	ARG	1	0.722	0.832	39.419	7.723	7.723	0.000	0.000	0.000	0.000
205	A	227	SER	0	-0.055	-0.036	44.758	0.126	0.126	0.000	0.000	0.000	0.000
206	A	228	THR	0	-0.015	-0.004	44.168	0.063	0.063	0.000	0.000	0.000	0.000
207	A	229	GLY	0	0.011	0.008	46.581	0.055	0.055	0.000	0.000	0.000	0.000
208	A	230	GLY	0	0.001	-0.009	44.796	-0.152	-0.152	0.000	0.000	0.000	0.000
209	A	231	ASN	0	0.014	-0.014	40.104	0.201	0.201	0.000	0.000	0.000	0.000
210	A	232	ASN	0	0.004	0.010	40.375	-0.377	-0.377	0.000	0.000	0.000	0.000
211	A	233	VAL	0	-0.009	0.004	41.703	-0.050	-0.050	0.000	0.000	0.000	0.000
212	A	234	SER	0	-0.123	-0.070	39.851	0.100	0.100	0.000	0.000	0.000	0.000
213	A	235	ARG	1	0.782	0.899	35.735	8.227	8.227	0.000	0.000	0.000	0.000
214	A	236	TYR	0	0.011	0.009	33.466	0.159	0.159	0.000	0.000	0.000	0.000
215	A	237	LEU	0	-0.029	-0.006	34.575	-0.127	-0.127	0.000	0.000	0.000	0.000
216	A	238	MET	0	-0.024	-0.013	26.975	-0.036	-0.036	0.000	0.000	0.000	0.000
217	A	239	VAL	0	-0.010	-0.013	32.688	0.188	0.188	0.000	0.000	0.000	0.000
218	A	240	PRO	0	0.013	0.029	30.998	-0.173	-0.173	0.000	0.000	0.000	0.000
219	A	241	GLY	0	0.075	0.021	31.872	0.337	0.337	0.000	0.000	0.000	0.000
220	A	242	TYR	0	-0.004	-0.027	33.023	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	243	ALA	0	0.001	-0.007	30.281	-0.230	-0.230	0.000	0.000	0.000	0.000
222	A	244	ALA	0	-0.016	0.003	28.025	-0.350	-0.350	0.000	0.000	0.000	0.000
223	A	245	ALA	0	0.021	0.027	27.516	-0.421	-0.421	0.000	0.000	0.000	0.000
224	A	246	PRO	0	-0.012	-0.017	25.296	0.328	0.328	0.000	0.000	0.000	0.000
225	A	247	GLU	-1	-0.725	-0.837	27.853	-10.543	-10.543	0.000	0.000	0.000	0.000
226	A	248	TYR	0	0.020	0.006	31.180	0.282	0.282	0.000	0.000	0.000	0.000
227	A	249	VAL	0	0.001	0.015	30.731	0.161	0.161	0.000	0.000	0.000	0.000
228	A	250	LEU	0	-0.065	-0.034	29.257	0.178	0.178	0.000	0.000	0.000	0.000
229	A	251	ILE	0	-0.003	0.017	33.707	0.151	0.151	0.000	0.000	0.000	0.000
230	A	252	ASP	-1	-0.910	-0.963	36.996	-7.803	-7.803	0.000	0.000	0.000	0.000
231	A	253	GLU	-1	-0.910	-0.959	40.132	-7.341	-7.341	0.000	0.000	0.000	0.000
232	A	254	PHE	0	-0.057	-0.004	35.569	0.019	0.019	0.000	0.000	0.000	0.000
233	A	255	LYS	1	0.830	0.889	38.928	6.913	6.913	0.000	0.000	0.000	0.000
234	A	256	ILE	0	-0.005	0.001	36.449	-0.131	-0.131	0.000	0.000	0.000	0.000
235	A	257	PRO	0	-0.009	0.012	38.611	0.184	0.184	0.000	0.000	0.000	0.000
236	A	258	LYS	1	0.952	0.965	41.785	6.300	6.300	0.000	0.000	0.000	0.000
237	A	259	ASP	-1	-0.765	-0.871	41.333	-7.497	-7.497	0.000	0.000	0.000	0.000
238	A	260	SER	0	-0.005	0.010	43.826	0.168	0.168	0.000	0.000	0.000	0.000
239	A	261	SER	0	-0.049	-0.019	42.789	0.100	0.100	0.000	0.000	0.000	0.000
240	A	262	LYS	1	0.937	0.969	45.189	6.835	6.835	0.000	0.000	0.000	0.000
241	A	263	TYR	0	-0.041	-0.026	41.616	0.087	0.087	0.000	0.000	0.000	0.000
242	A	264	LYS	1	1.019	1.000	42.221	6.800	6.800	0.000	0.000	0.000	0.000
243	A	265	ASN	0	-0.048	-0.042	35.860	-0.106	-0.106	0.000	0.000	0.000	0.000
244	A	266	ARG	1	0.940	0.988	36.885	7.880	7.880	0.000	0.000	0.000	0.000
245	A	267	ILE	0	0.017	0.018	36.128	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	268	ILE	0	-0.044	-0.027	29.654	-0.056	-0.056	0.000	0.000	0.000	0.000
247	A	269	ILE	0	0.021	0.021	29.605	0.055	0.055	0.000	0.000	0.000	0.000
248	A	270	SER	0	-0.039	-0.017	28.055	-0.511	-0.511	0.000	0.000	0.000	0.000
249	A	271	VAL	0	-0.007	-0.007	24.710	0.232	0.232	0.000	0.000	0.000	0.000
250	A	272	HIS	0	-0.018	-0.025	23.369	-0.365	-0.365	0.000	0.000	0.000	0.000
251	A	273	ALA	0	-0.015	-0.012	21.477	0.323	0.323	0.000	0.000	0.000	0.000
252	A	274	TYR	0	0.010	-0.002	17.398	-1.045	-1.045	0.000	0.000	0.000	0.000
253	A	275	ARG	1	0.799	0.874	18.051	12.482	12.482	0.000	0.000	0.000	0.000
254	A	276	PRO	0	0.087	0.031	15.590	-0.705	-0.705	0.000	0.000	0.000	0.000
255	A	277	TYR	0	0.054	0.017	17.496	-0.821	-0.821	0.000	0.000	0.000	0.000
256	A	278	ASN	0	0.035	0.014	19.014	-0.743	-0.743	0.000	0.000	0.000	0.000
257	A	279	PHE	0	-0.036	-0.006	9.506	-0.614	-0.614	0.000	0.000	0.000	0.000
258	A	280	ALA	0	-0.044	-0.020	14.498	-0.561	-0.561	0.000	0.000	0.000	0.000
259	A	281	LEU	0	0.041	-0.001	15.558	-0.528	-0.528	0.000	0.000	0.000	0.000
260	A	282	GLN	0	-0.040	-0.011	18.541	-0.151	-0.151	0.000	0.000	0.000	0.000
261	A	283	ALA	0	0.064	0.033	18.450	-0.937	-0.937	0.000	0.000	0.000	0.000
262	A	284	PRO	0	-0.025	-0.019	16.317	0.215	0.215	0.000	0.000	0.000	0.000
263	A	285	ASN	0	-0.027	-0.009	18.711	0.120	0.120	0.000	0.000	0.000	0.000
264	A	286	GLU	-1	-0.822	-0.886	22.117	-11.861	-11.861	0.000	0.000	0.000	0.000
265	A	287	SER	0	0.000	-0.010	22.528	-0.610	-0.610	0.000	0.000	0.000	0.000
266	A	288	GLY	0	0.032	0.011	23.232	0.253	0.253	0.000	0.000	0.000	0.000
267	A	289	SER	0	-0.038	-0.016	18.674	-0.793	-0.793	0.000	0.000	0.000	0.000
268	A	290	VAL	0	0.006	0.007	15.459	0.010	0.010	0.000	0.000	0.000	0.000
269	A	291	SER	0	0.020	0.008	11.959	-0.385	-0.385	0.000	0.000	0.000	0.000
270	A	292	GLU	-1	-0.886	-0.944	10.944	-22.796	-22.796	0.000	0.000	0.000	0.000
271	A	293	TRP	0	-0.059	-0.016	9.788	0.899	0.899	0.000	0.000	0.000	0.000
272	A	294	SER	0	-0.008	-0.022	9.513	-1.926	-1.926	0.000	0.000	0.000	0.000
273	A	295	VAL	0	0.002	-0.023	10.294	1.726	1.726	0.000	0.000	0.000	0.000
274	A	296	ASN	0	-0.046	-0.029	12.090	1.651	1.651	0.000	0.000	0.000	0.000
275	A	297	SER	0	0.010	0.021	14.517	1.052	1.052	0.000	0.000	0.000	0.000
276	A	298	GLU	-1	-0.765	-0.889	16.287	-14.858	-14.858	0.000	0.000	0.000	0.000
277	A	299	GLU	-1	-0.852	-0.907	19.053	-12.855	-12.855	0.000	0.000	0.000	0.000
278	A	300	SER	0	-0.001	0.006	13.927	-0.387	-0.387	0.000	0.000	0.000	0.000
279	A	301	ARG	1	0.797	0.898	15.396	15.557	15.557	0.000	0.000	0.000	0.000
280	A	302	ARG	1	0.871	0.925	17.329	13.024	13.024	0.000	0.000	0.000	0.000
281	A	303	ASP	-1	-0.862	-0.939	19.920	-12.829	-12.829	0.000	0.000	0.000	0.000
282	A	304	ILE	0	-0.056	-0.030	15.200	0.329	0.329	0.000	0.000	0.000	0.000
283	A	305	ASP	-1	-0.770	-0.868	19.586	-14.083	-14.083	0.000	0.000	0.000	0.000
284	A	306	TYR	0	0.017	0.008	21.644	0.656	0.656	0.000	0.000	0.000	0.000
285	A	307	PHE	0	0.005	-0.013	20.061	0.545	0.545	0.000	0.000	0.000	0.000
286	A	308	MET	0	-0.025	0.000	18.192	0.353	0.353	0.000	0.000	0.000	0.000
287	A	309	ASP	-1	-0.800	-0.873	24.133	-11.384	-11.384	0.000	0.000	0.000	0.000
288	A	310	LYS	1	0.971	1.003	26.660	10.278	10.278	0.000	0.000	0.000	0.000
289	A	311	LEU	0	0.018	0.017	25.519	0.358	0.358	0.000	0.000	0.000	0.000
290	A	312	TYR	0	-0.046	-0.034	27.254	0.269	0.269	0.000	0.000	0.000	0.000
291	A	313	ASP	-1	-0.870	-0.931	29.142	-9.447	-9.447	0.000	0.000	0.000	0.000
292	A	314	LYS	1	0.817	0.922	32.063	8.759	8.759	0.000	0.000	0.000	0.000
293	A	315	PHE	0	0.016	-0.003	30.941	0.250	0.250	0.000	0.000	0.000	0.000
294	A	316	VAL	0	0.024	0.020	27.747	0.217	0.217	0.000	0.000	0.000	0.000
295	A	317	SER	0	-0.050	-0.052	31.098	0.269	0.269	0.000	0.000	0.000	0.000
296	A	318	LYS	1	0.856	0.919	33.146	8.733	8.733	0.000	0.000	0.000	0.000
297	A	319	GLY	0	-0.041	-0.017	34.339	0.211	0.211	0.000	0.000	0.000	0.000
298	A	320	ILE	0	0.044	0.031	33.518	0.011	0.011	0.000	0.000	0.000	0.000
299	A	321	PRO	0	-0.009	-0.016	30.754	-0.296	-0.296	0.000	0.000	0.000	0.000
300	A	322	VAL	0	0.019	0.014	26.325	0.161	0.161	0.000	0.000	0.000	0.000
301	A	323	VAL	0	-0.017	-0.013	24.341	-0.323	-0.323	0.000	0.000	0.000	0.000
302	A	324	ILE	0	-0.007	-0.003	20.152	0.255	0.255	0.000	0.000	0.000	0.000
303	A	325	GLY	0	0.023	0.007	22.086	-0.461	-0.461	0.000	0.000	0.000	0.000
304	A	326	GLU	-1	-0.759	-0.867	20.773	-13.073	-13.073	0.000	0.000	0.000	0.000
305	A	327	PHE	0	-0.018	-0.017	13.602	0.048	0.048	0.000	0.000	0.000	0.000
306	A	328	GLY	0	0.036	0.015	14.152	-0.196	-0.196	0.000	0.000	0.000	0.000
307	A	329	ALA	0	-0.014	-0.010	10.902	0.540	0.540	0.000	0.000	0.000	0.000
308	A	330	ARG	1	0.845	0.930	12.019	14.214	14.214	0.000	0.000	0.000	0.000
309	A	331	ASP	-1	-0.877	-0.943	9.144	-29.369	-29.369	0.000	0.000	0.000	0.000
310	A	332	LYS	1	0.827	0.915	10.909	19.855	19.855	0.000	0.000	0.000	0.000
311	A	333	ASN	0	-0.031	-0.018	11.412	-0.632	-0.632	0.000	0.000	0.000	0.000
312	A	334	GLY	0	0.062	0.038	8.426	-0.545	-0.545	0.000	0.000	0.000	0.000
313	A	335	ASN	0	0.008	0.016	6.782	-5.438	-5.438	0.000	0.000	0.000	0.000
317	A	339	ARG	1	0.835	0.919	6.367	30.172	30.172	0.000	0.000	0.000	0.000
320	A	342	PHE	0	0.016	0.019	7.166	2.545	2.545	0.000	0.000	0.000	0.000
321	A	343	ALA	0	-0.004	-0.002	8.360	2.054	2.054	0.000	0.000	0.000	0.000
322	A	344	ALA	0	-0.029	-0.011	8.765	1.793	1.793	0.000	0.000	0.000	0.000
323	A	345	TYR	0	-0.014	-0.050	10.387	1.587	1.587	0.000	0.000	0.000	0.000
324	A	346	TYR	0	0.022	-0.005	12.767	1.632	1.632	0.000	0.000	0.000	0.000
325	A	347	VAL	0	0.004	0.001	13.695	1.305	1.305	0.000	0.000	0.000	0.000
326	A	348	ARG	1	0.855	0.924	14.571	16.299	16.299	0.000	0.000	0.000	0.000
327	A	349	ALA	0	-0.010	-0.008	16.392	1.086	1.086	0.000	0.000	0.000	0.000
328	A	350	ALA	0	0.063	0.026	18.268	0.909	0.909	0.000	0.000	0.000	0.000
329	A	351	ARG	1	0.800	0.911	19.085	14.805	14.805	0.000	0.000	0.000	0.000
330	A	352	ALA	0	-0.067	-0.033	20.346	0.703	0.703	0.000	0.000	0.000	0.000
331	A	353	ARG	1	0.747	0.841	20.496	13.816	13.816	0.000	0.000	0.000	0.000
332	A	354	GLY	0	-0.018	-0.017	24.222	0.467	0.467	0.000	0.000	0.000	0.000
333	A	355	ILE	0	-0.020	0.002	22.663	0.238	0.238	0.000	0.000	0.000	0.000
334	A	356	THR	0	-0.039	-0.037	21.116	-0.682	-0.682	0.000	0.000	0.000	0.000
335	A	357	CYS	0	0.001	0.017	18.006	0.368	0.368	0.000	0.000	0.000	0.000
336	A	358	CYS	0	-0.031	-0.003	19.100	-0.130	-0.130	0.000	0.000	0.000	0.000
337	A	359	TRP	0	0.054	0.018	10.577	-0.281	-0.281	0.000	0.000	0.000	0.000
338	A	360	TRP	0	0.020	0.023	16.549	0.656	0.656	0.000	0.000	0.000	0.000
339	A	361	ASP	-1	-0.768	-0.891	15.380	-19.885	-19.885	0.000	0.000	0.000	0.000
340	A	362	ASN	0	0.027	-0.012	17.258	0.099	0.099	0.000	0.000	0.000	0.000
341	A	363	ASN	0	-0.014	-0.017	17.585	-0.148	-0.148	0.000	0.000	0.000	0.000
342	A	364	ALA	0	0.013	0.028	17.683	0.152	0.152	0.000	0.000	0.000	0.000
343	A	365	PHE	0	-0.014	-0.027	12.232	-1.023	-1.023	0.000	0.000	0.000	0.000
344	A	366	TYR	0	-0.008	-0.002	13.796	-0.970	-0.970	0.000	0.000	0.000	0.000
345	A	367	GLY	0	0.049	0.036	16.324	0.924	0.924	0.000	0.000	0.000	0.000
346	A	368	ASN	0	-0.024	-0.020	18.075	-0.860	-0.860	0.000	0.000	0.000	0.000
347	A	369	GLY	0	0.065	0.043	19.739	0.449	0.449	0.000	0.000	0.000	0.000
348	A	370	GLU	-1	-0.906	-0.953	18.181	-14.421	-14.421	0.000	0.000	0.000	0.000
349	A	371	ASN	0	-0.029	-0.007	14.145	0.694	0.694	0.000	0.000	0.000	0.000
350	A	372	PHE	0	0.058	0.013	13.413	-1.719	-1.719	0.000	0.000	0.000	0.000
351	A	373	GLY	0	-0.021	0.029	13.811	-0.441	-0.441	0.000	0.000	0.000	0.000
352	A	374	LEU	0	-0.067	-0.045	9.403	-2.341	-2.341	0.000	0.000	0.000	0.000
353	A	375	LEU	0	-0.071	-0.038	11.959	-1.356	-1.356	0.000	0.000	0.000	0.000
354	A	376	ASP	-1	-0.751	-0.853	14.804	-16.270	-16.270	0.000	0.000	0.000	0.000
355	A	377	ARG	1	0.830	0.876	16.665	14.931	14.931	0.000	0.000	0.000	0.000
356	A	378	LYS	1	0.951	0.983	20.042	13.896	13.896	0.000	0.000	0.000	0.000
357	A	379	THR	0	-0.101	-0.085	17.654	0.210	0.210	0.000	0.000	0.000	0.000
358	A	380	LEU	0	-0.026	-0.005	18.651	-0.030	-0.030	0.000	0.000	0.000	0.000
359	A	381	LYS	1	0.949	0.989	13.699	18.122	18.122	0.000	0.000	0.000	0.000
360	A	382	TRP	0	0.014	-0.006	10.823	0.014	0.014	0.000	0.000	0.000	0.000
361	A	383	VAL	0	0.002	0.010	10.000	-1.664	-1.664	0.000	0.000	0.000	0.000
362	A	384	TYR	0	0.044	0.022	6.123	-3.062	-3.062	0.000	0.000	0.000	0.000
363	A	385	PRO	0	0.036	0.022	6.055	1.384	1.384	0.000	0.000	0.000	0.000
366	A	388	VAL	0	-0.005	0.003	6.583	3.185	3.185	0.000	0.000	0.000	0.000
367	A	389	SER	0	-0.029	-0.030	7.388	3.023	3.023	0.000	0.000	0.000	0.000
368	A	390	ALA	0	-0.025	-0.018	6.686	2.225	2.225	0.000	0.000	0.000	0.000
369	A	391	MET	0	-0.010	0.017	8.668	2.983	2.983	0.000	0.000	0.000	0.000
370	A	392	MET	0	-0.057	-0.026	11.814	2.518	2.518	0.000	0.000	0.000	0.000
371	A	393	LYS	1	0.763	0.885	11.023	26.982	26.982	0.000	0.000	0.000	0.000
372	A	394	TYR	0	-0.016	-0.029	10.947	1.837	1.837	0.000	0.000	0.000	0.000
373	A	395	ALA	0	0.047	0.026	15.486	0.949	0.949	0.000	0.000	0.000	0.000
374	A	396	ARG	0	0.079	0.045	17.608	2.137	2.137	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:ALA)