FMO DATABASE

FMODB ID: 97R12

Calculation Name: 4J2U-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4J2U

Chain ID: A

ChEMBL ID:

UniProt ID: Q3J1K7

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	344
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5201212.151517
FMO2-HF: Nuclear repulsion	5071863.409958
FMO2-HF: Total energy	-129348.741559
FMO2-MP2: Total energy	-129726.880204

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:-5:ASN)

Summations of interaction energy for fragment #1(A:-5:ASN)

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.
-105.543	-99.002	8.518	-4.981	-10.078	-0.057

Interaction energy analysis for fragmet #1(A:-5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.816 / q_NPA : 0.909

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	TYR	0	0.041	0.023	2.521	0.420	3.466	0.666	-1.441	-2.270	-0.009
4	A	-2	PHE	0	0.000	-0.025	2.286	-7.471	-4.690	7.845	-3.356	-7.271	-0.047
5	A	-1	GLN	0	0.020	0.016	3.566	10.269	10.983	0.007	-0.184	-0.537	-0.001
6	A	0	SER	0	-0.044	-0.024	6.095	5.813	5.813	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.030	-0.014	8.378	3.899	3.899	0.000	0.000	0.000	0.000
8	A	2	SER	0	0.021	0.019	8.787	-0.156	-0.156	0.000	0.000	0.000	0.000
9	A	3	ASP	-1	-0.832	-0.921	10.793	-19.548	-19.548	0.000	0.000	0.000	0.000
10	A	4	VAL	0	-0.036	-0.017	11.477	1.519	1.519	0.000	0.000	0.000	0.000
11	A	5	LEU	0	0.009	0.008	6.702	-4.033	-4.033	0.000	0.000	0.000	0.000
12	A	6	ILE	0	0.028	0.015	7.519	2.427	2.427	0.000	0.000	0.000	0.000
13	A	7	ARG	1	0.801	0.879	5.224	20.130	20.130	0.000	0.000	0.000	0.000
14	A	8	LYS	1	0.829	0.916	6.492	29.797	29.797	0.000	0.000	0.000	0.000
15	A	9	VAL	0	-0.036	-0.020	7.918	-3.387	-3.387	0.000	0.000	0.000	0.000
16	A	10	ARG	1	0.833	0.916	10.649	19.731	19.731	0.000	0.000	0.000	0.000
17	A	11	ARG	1	0.941	0.994	13.462	17.400	17.400	0.000	0.000	0.000	0.000
18	A	12	ALA	0	0.034	0.034	14.107	0.558	0.558	0.000	0.000	0.000	0.000
19	A	13	GLY	0	-0.005	0.002	11.509	-2.241	-2.241	0.000	0.000	0.000	0.000
20	A	14	ARG	1	0.704	0.800	10.116	22.934	22.934	0.000	0.000	0.000	0.000
21	A	15	ILE	0	0.037	0.010	10.165	-3.006	-3.006	0.000	0.000	0.000	0.000
22	A	16	THR	0	-0.012	-0.018	11.910	0.459	0.459	0.000	0.000	0.000	0.000
23	A	17	LEU	0	-0.031	-0.004	12.981	-1.685	-1.685	0.000	0.000	0.000	0.000
24	A	18	SER	0	0.029	0.010	12.273	0.533	0.533	0.000	0.000	0.000	0.000
25	A	19	ARG	1	0.812	0.898	14.481	16.137	16.137	0.000	0.000	0.000	0.000
26	A	20	PRO	0	0.029	0.015	17.295	1.299	1.299	0.000	0.000	0.000	0.000
27	A	21	ALA	0	-0.054	-0.037	19.926	0.909	0.909	0.000	0.000	0.000	0.000
28	A	22	ALA	0	0.005	0.007	21.246	0.698	0.698	0.000	0.000	0.000	0.000
29	A	23	LEU	0	-0.053	-0.033	22.940	0.314	0.314	0.000	0.000	0.000	0.000
30	A	24	ASN	0	-0.010	-0.017	18.675	-0.537	-0.537	0.000	0.000	0.000	0.000
31	A	25	ALA	0	0.028	0.026	20.689	-0.145	-0.145	0.000	0.000	0.000	0.000
32	A	26	LEU	0	0.020	-0.008	19.138	-0.803	-0.803	0.000	0.000	0.000	0.000
33	A	27	THR	0	0.068	0.011	17.717	0.609	0.609	0.000	0.000	0.000	0.000
34	A	28	CYS	0	0.015	-0.006	19.281	-0.275	-0.275	0.000	0.000	0.000	0.000
35	A	29	ALA	0	-0.022	0.005	15.127	-0.155	-0.155	0.000	0.000	0.000	0.000
36	A	30	MET	0	0.030	0.057	14.725	-0.456	-0.456	0.000	0.000	0.000	0.000
37	A	31	VAL	0	0.031	0.021	15.772	-0.562	-0.562	0.000	0.000	0.000	0.000
38	A	32	GLN	0	0.000	-0.005	16.695	0.547	0.547	0.000	0.000	0.000	0.000
39	A	33	GLU	-1	-0.943	-0.975	11.449	-25.398	-25.398	0.000	0.000	0.000	0.000
40	A	34	ILE	0	0.009	0.004	13.065	-1.057	-1.057	0.000	0.000	0.000	0.000
41	A	35	ASP	-1	-0.791	-0.860	14.989	-15.316	-15.316	0.000	0.000	0.000	0.000
42	A	36	ALA	0	-0.021	-0.017	13.700	0.395	0.395	0.000	0.000	0.000	0.000
43	A	37	ALA	0	-0.017	-0.004	11.273	-0.172	-0.172	0.000	0.000	0.000	0.000
44	A	38	LEU	0	0.022	0.011	12.621	0.309	0.309	0.000	0.000	0.000	0.000
45	A	39	ARG	1	0.950	0.964	15.879	15.782	15.782	0.000	0.000	0.000	0.000
46	A	40	GLY	0	-0.023	-0.008	13.777	0.693	0.693	0.000	0.000	0.000	0.000
47	A	41	TRP	0	0.021	-0.009	9.208	0.901	0.901	0.000	0.000	0.000	0.000
48	A	42	ILE	0	-0.024	0.015	15.014	0.823	0.823	0.000	0.000	0.000	0.000
49	A	43	GLY	0	-0.018	-0.014	17.968	0.597	0.597	0.000	0.000	0.000	0.000
50	A	44	ASP	-1	-0.811	-0.893	12.359	-21.947	-21.947	0.000	0.000	0.000	0.000
51	A	45	PRO	0	-0.017	-0.022	15.933	0.308	0.308	0.000	0.000	0.000	0.000
52	A	46	GLU	-1	-0.903	-0.951	12.160	-23.005	-23.005	0.000	0.000	0.000	0.000
53	A	47	VAL	0	-0.086	-0.024	13.102	-0.307	-0.307	0.000	0.000	0.000	0.000
54	A	48	GLU	-1	-0.870	-0.945	15.657	-14.158	-14.158	0.000	0.000	0.000	0.000
55	A	49	LEU	0	-0.029	-0.016	17.554	0.871	0.871	0.000	0.000	0.000	0.000
56	A	50	VAL	0	-0.029	-0.015	14.836	-1.336	-1.336	0.000	0.000	0.000	0.000
57	A	51	VAL	0	0.011	0.005	15.371	1.057	1.057	0.000	0.000	0.000	0.000
58	A	52	ILE	0	0.003	0.001	15.099	-1.714	-1.714	0.000	0.000	0.000	0.000
59	A	53	ASP	-1	-0.706	-0.795	15.200	-19.544	-19.544	0.000	0.000	0.000	0.000
60	A	54	ALA	0	-0.004	0.001	16.841	-0.788	-0.788	0.000	0.000	0.000	0.000
61	A	55	GLU	-1	-0.881	-0.935	13.333	-22.243	-22.243	0.000	0.000	0.000	0.000
62	A	56	GLY	0	-0.008	-0.001	17.917	0.639	0.639	0.000	0.000	0.000	0.000
63	A	57	PRO	0	0.020	0.004	21.253	0.096	0.096	0.000	0.000	0.000	0.000
64	A	58	ARG	1	0.883	0.948	24.676	11.640	11.640	0.000	0.000	0.000	0.000
65	A	59	ALA	0	0.018	-0.004	24.407	0.587	0.587	0.000	0.000	0.000	0.000
66	A	60	PHE	0	0.005	0.058	19.777	-0.666	-0.666	0.000	0.000	0.000	0.000
67	A	61	CYS	0	-0.015	-0.009	21.257	-0.594	-0.594	0.000	0.000	0.000	0.000
68	A	62	ALA	0	-0.012	-0.008	23.439	0.590	0.590	0.000	0.000	0.000	0.000
69	A	63	GLY	0	0.020	0.017	25.125	0.582	0.582	0.000	0.000	0.000	0.000
70	A	64	GLY	0	0.052	0.028	24.145	-0.675	-0.675	0.000	0.000	0.000	0.000
71	A	65	ASP	-1	-0.863	-0.919	22.928	-13.171	-13.171	0.000	0.000	0.000	0.000
72	A	66	ILE	0	0.028	-0.003	24.969	0.125	0.125	0.000	0.000	0.000	0.000
73	A	67	ALA	0	0.002	-0.005	28.050	0.421	0.421	0.000	0.000	0.000	0.000
74	A	68	GLU	-1	-0.970	-0.980	23.909	-12.988	-12.988	0.000	0.000	0.000	0.000
75	A	69	LEU	0	-0.030	-0.006	27.565	0.180	0.180	0.000	0.000	0.000	0.000
76	A	70	HIS	0	-0.001	0.014	30.272	0.217	0.217	0.000	0.000	0.000	0.000
77	A	71	GLY	0	0.038	0.013	32.584	0.280	0.280	0.000	0.000	0.000	0.000
78	A	72	ARG	1	0.842	0.916	26.298	11.691	11.691	0.000	0.000	0.000	0.000
79	A	73	GLY	0	0.104	0.045	32.301	-0.151	-0.151	0.000	0.000	0.000	0.000
80	A	74	VAL	0	-0.032	-0.021	35.171	0.288	0.288	0.000	0.000	0.000	0.000
81	A	75	ALA	0	-0.055	-0.019	35.956	0.236	0.236	0.000	0.000	0.000	0.000
82	A	76	GLY	0	0.004	0.005	37.993	0.090	0.090	0.000	0.000	0.000	0.000
83	A	77	ASP	-1	-0.886	-0.941	31.437	-10.222	-10.222	0.000	0.000	0.000	0.000
84	A	78	HIS	0	-0.014	-0.022	33.263	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	79	ALA	0	0.034	0.030	32.057	-0.136	-0.136	0.000	0.000	0.000	0.000
86	A	80	PHE	0	0.004	0.008	24.493	-0.208	-0.208	0.000	0.000	0.000	0.000
87	A	81	GLY	0	0.076	0.022	27.956	-0.382	-0.382	0.000	0.000	0.000	0.000
88	A	82	GLN	0	-0.064	-0.032	29.458	-0.201	-0.201	0.000	0.000	0.000	0.000
89	A	83	ASP	-1	-0.898	-0.941	26.771	-10.949	-10.949	0.000	0.000	0.000	0.000
90	A	84	PHE	0	0.011	0.003	22.419	-0.382	-0.382	0.000	0.000	0.000	0.000
91	A	85	TRP	0	0.017	0.005	25.254	-0.195	-0.195	0.000	0.000	0.000	0.000
92	A	86	ARG	1	0.854	0.945	27.547	10.189	10.189	0.000	0.000	0.000	0.000
93	A	87	VAL	0	-0.044	-0.023	21.010	-0.136	-0.136	0.000	0.000	0.000	0.000
94	A	88	GLU	-1	-0.846	-0.951	23.093	-13.067	-13.067	0.000	0.000	0.000	0.000
95	A	89	TYR	0	-0.014	-0.042	24.124	0.074	0.074	0.000	0.000	0.000	0.000
96	A	90	ARG	1	0.832	0.911	24.242	11.805	11.805	0.000	0.000	0.000	0.000
97	A	91	MET	0	0.013	0.029	19.420	-0.453	-0.453	0.000	0.000	0.000	0.000
98	A	92	ASN	0	0.001	-0.016	22.186	0.187	0.187	0.000	0.000	0.000	0.000
99	A	93	ASP	-1	-0.796	-0.867	24.952	-11.026	-11.026	0.000	0.000	0.000	0.000
100	A	94	ARG	1	0.770	0.852	19.297	14.896	14.896	0.000	0.000	0.000	0.000
101	A	95	ILE	0	-0.030	-0.020	20.160	-0.339	-0.339	0.000	0.000	0.000	0.000
102	A	96	ALA	0	0.018	0.016	22.672	0.117	0.117	0.000	0.000	0.000	0.000
103	A	97	ALA	0	-0.051	-0.020	25.966	0.320	0.320	0.000	0.000	0.000	0.000
104	A	98	PHE	0	-0.023	0.001	17.594	-0.164	-0.164	0.000	0.000	0.000	0.000
105	A	99	PRO	0	-0.006	0.002	22.198	0.346	0.346	0.000	0.000	0.000	0.000
106	A	100	LYS	1	0.793	0.906	17.792	16.668	16.668	0.000	0.000	0.000	0.000
107	A	101	PRO	0	0.000	-0.010	21.762	0.120	0.120	0.000	0.000	0.000	0.000
108	A	102	ILE	0	-0.001	0.014	19.104	-0.779	-0.779	0.000	0.000	0.000	0.000
109	A	103	VAL	0	-0.003	-0.005	20.029	0.756	0.756	0.000	0.000	0.000	0.000
110	A	104	SER	0	-0.031	-0.018	19.859	-1.050	-1.050	0.000	0.000	0.000	0.000
111	A	105	LEU	0	-0.001	0.006	19.691	0.594	0.594	0.000	0.000	0.000	0.000
112	A	106	MET	0	0.000	0.011	21.811	-0.507	-0.507	0.000	0.000	0.000	0.000
113	A	107	GLN	0	0.055	0.031	20.621	0.811	0.811	0.000	0.000	0.000	0.000
114	A	108	GLY	0	-0.005	-0.006	25.626	-0.198	-0.198	0.000	0.000	0.000	0.000
115	A	109	PHE	0	-0.065	-0.052	27.962	0.349	0.349	0.000	0.000	0.000	0.000
116	A	110	THR	0	0.032	0.019	25.907	-0.697	-0.697	0.000	0.000	0.000	0.000
117	A	111	MET	0	-0.031	-0.018	27.548	0.631	0.631	0.000	0.000	0.000	0.000
118	A	112	GLY	0	0.105	0.061	27.616	-0.455	-0.455	0.000	0.000	0.000	0.000
119	A	113	GLY	0	0.059	0.017	25.128	-0.067	-0.067	0.000	0.000	0.000	0.000
120	A	114	GLY	0	-0.006	-0.009	23.717	-0.502	-0.502	0.000	0.000	0.000	0.000
121	A	115	VAL	0	0.014	-0.020	24.783	-0.197	-0.197	0.000	0.000	0.000	0.000
122	A	116	GLY	0	0.025	0.014	25.904	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	117	LEU	0	-0.034	-0.013	18.250	-0.295	-0.295	0.000	0.000	0.000	0.000
124	A	118	GLY	0	0.015	-0.003	22.067	-0.315	-0.315	0.000	0.000	0.000	0.000
125	A	119	CYS	0	-0.029	-0.016	23.529	0.097	0.097	0.000	0.000	0.000	0.000
126	A	120	HIS	0	-0.042	-0.018	25.426	0.545	0.545	0.000	0.000	0.000	0.000
127	A	121	ALA	0	0.001	0.009	22.663	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	122	ARG	1	0.845	0.919	24.242	12.355	12.355	0.000	0.000	0.000	0.000
129	A	123	HIS	0	-0.030	-0.015	24.453	0.327	0.327	0.000	0.000	0.000	0.000
130	A	124	ARG	1	0.737	0.840	24.527	9.974	9.974	0.000	0.000	0.000	0.000
131	A	125	ILE	0	0.019	0.010	24.038	0.509	0.509	0.000	0.000	0.000	0.000
132	A	126	VAL	0	-0.021	-0.009	26.171	-0.310	-0.310	0.000	0.000	0.000	0.000
133	A	127	GLY	0	0.083	0.027	28.715	0.105	0.105	0.000	0.000	0.000	0.000
134	A	128	GLU	-1	-0.866	-0.949	29.624	-10.066	-10.066	0.000	0.000	0.000	0.000
135	A	129	THR	0	-0.098	-0.077	28.337	0.206	0.206	0.000	0.000	0.000	0.000
136	A	130	SER	0	-0.039	-0.026	28.021	0.042	0.042	0.000	0.000	0.000	0.000
137	A	131	GLN	0	-0.045	-0.023	30.222	0.752	0.752	0.000	0.000	0.000	0.000
138	A	132	ILE	0	0.043	0.023	29.407	-0.298	-0.298	0.000	0.000	0.000	0.000
139	A	133	SER	0	-0.028	-0.015	32.066	0.280	0.280	0.000	0.000	0.000	0.000
140	A	134	MET	0	0.010	0.018	31.455	-0.298	-0.298	0.000	0.000	0.000	0.000
141	A	135	PRO	0	0.022	0.005	33.161	0.329	0.329	0.000	0.000	0.000	0.000
142	A	136	GLU	-1	-0.799	-0.907	32.288	-9.613	-9.613	0.000	0.000	0.000	0.000
143	A	137	CYS	0	0.023	0.017	35.789	0.132	0.132	0.000	0.000	0.000	0.000
144	A	138	ALA	0	-0.035	-0.017	38.361	0.219	0.219	0.000	0.000	0.000	0.000
145	A	139	ILE	0	-0.044	-0.030	34.489	0.065	0.065	0.000	0.000	0.000	0.000
146	A	140	GLY	0	0.026	0.001	37.836	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	141	LEU	0	-0.090	-0.038	32.853	0.078	0.078	0.000	0.000	0.000	0.000
148	A	142	VAL	0	0.028	0.011	36.123	0.127	0.127	0.000	0.000	0.000	0.000
149	A	143	PRO	0	-0.005	-0.022	34.485	-0.250	-0.250	0.000	0.000	0.000	0.000
150	A	144	ASP	-1	-0.793	-0.876	30.822	-10.378	-10.378	0.000	0.000	0.000	0.000
151	A	145	VAL	0	-0.026	0.016	26.893	-0.139	-0.139	0.000	0.000	0.000	0.000
152	A	146	GLY	0	0.032	0.011	28.565	-0.309	-0.309	0.000	0.000	0.000	0.000
153	A	147	GLY	0	-0.003	-0.013	31.094	0.122	0.122	0.000	0.000	0.000	0.000
154	A	148	THR	0	-0.045	-0.075	32.870	0.316	0.316	0.000	0.000	0.000	0.000
155	A	149	HIS	0	0.004	-0.002	32.005	0.388	0.388	0.000	0.000	0.000	0.000
156	A	150	LEU	0	-0.037	-0.008	29.893	0.200	0.200	0.000	0.000	0.000	0.000
157	A	151	LEU	0	-0.021	-0.012	34.531	0.229	0.229	0.000	0.000	0.000	0.000
158	A	152	ALA	0	-0.007	-0.006	37.620	0.213	0.213	0.000	0.000	0.000	0.000
159	A	153	ARG	1	0.900	0.957	34.924	9.025	9.025	0.000	0.000	0.000	0.000
160	A	154	ALA	0	-0.002	0.026	38.304	0.034	0.034	0.000	0.000	0.000	0.000
161	A	155	PRO	0	-0.013	-0.003	39.778	0.182	0.182	0.000	0.000	0.000	0.000
162	A	156	GLY	0	0.022	0.015	43.269	0.055	0.055	0.000	0.000	0.000	0.000
163	A	157	ARG	1	0.882	0.940	45.797	6.529	6.529	0.000	0.000	0.000	0.000
164	A	158	ILE	0	0.032	0.020	40.652	-0.066	-0.066	0.000	0.000	0.000	0.000
165	A	159	GLY	0	0.053	0.031	40.080	-0.143	-0.143	0.000	0.000	0.000	0.000
166	A	160	VAL	0	-0.027	-0.018	40.944	-0.109	-0.109	0.000	0.000	0.000	0.000
167	A	161	TRP	0	0.022	0.004	41.400	-0.099	-0.099	0.000	0.000	0.000	0.000
168	A	162	LEU	0	0.001	0.014	37.418	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	163	GLY	0	0.036	0.018	38.683	-0.123	-0.123	0.000	0.000	0.000	0.000
170	A	164	LEU	0	-0.026	-0.009	39.703	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	165	THR	0	-0.056	-0.060	41.657	0.072	0.072	0.000	0.000	0.000	0.000
172	A	166	GLY	0	0.020	0.020	37.816	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	167	ALA	0	-0.086	-0.028	37.969	-0.172	-0.172	0.000	0.000	0.000	0.000
174	A	168	ARG	1	0.870	0.925	35.591	8.514	8.514	0.000	0.000	0.000	0.000
175	A	169	MET	0	0.018	0.028	34.282	0.356	0.356	0.000	0.000	0.000	0.000
176	A	170	GLY	0	0.048	0.025	34.733	-0.270	-0.270	0.000	0.000	0.000	0.000
177	A	171	PRO	0	0.057	0.021	32.626	0.044	0.044	0.000	0.000	0.000	0.000
178	A	172	GLY	0	0.060	0.030	34.067	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	173	ASP	-1	-0.821	-0.909	37.271	-7.919	-7.919	0.000	0.000	0.000	0.000
180	A	174	ALA	0	0.000	-0.001	32.406	0.049	0.049	0.000	0.000	0.000	0.000
181	A	175	ILE	0	-0.015	0.004	32.425	-0.095	-0.095	0.000	0.000	0.000	0.000
182	A	176	PHE	0	-0.017	-0.005	35.282	0.083	0.083	0.000	0.000	0.000	0.000
183	A	177	ALA	0	-0.012	-0.023	36.724	0.156	0.156	0.000	0.000	0.000	0.000
184	A	178	GLY	0	0.027	0.025	34.936	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	179	PHE	0	-0.014	-0.026	31.454	-0.250	-0.250	0.000	0.000	0.000	0.000
186	A	180	ALA	0	-0.013	-0.015	29.655	-0.483	-0.483	0.000	0.000	0.000	0.000
187	A	181	ASP	-1	-0.798	-0.865	29.023	-10.259	-10.259	0.000	0.000	0.000	0.000
188	A	182	ARG	1	0.804	0.887	29.305	10.193	10.193	0.000	0.000	0.000	0.000
189	A	183	PHE	0	0.018	0.013	30.088	-0.257	-0.257	0.000	0.000	0.000	0.000
190	A	184	VAL	0	-0.006	-0.014	27.250	0.087	0.087	0.000	0.000	0.000	0.000
191	A	185	PRO	0	0.041	0.044	28.942	-0.249	-0.249	0.000	0.000	0.000	0.000
192	A	186	GLU	-1	-0.811	-0.891	26.062	-11.925	-11.925	0.000	0.000	0.000	0.000
193	A	187	ALA	0	-0.074	-0.034	25.067	-0.516	-0.516	0.000	0.000	0.000	0.000
194	A	188	ASP	-1	-0.838	-0.927	25.434	-11.099	-11.099	0.000	0.000	0.000	0.000
195	A	189	TRP	0	-0.058	-0.043	22.053	-0.644	-0.644	0.000	0.000	0.000	0.000
196	A	190	PRO	0	-0.020	-0.013	19.363	-0.600	-0.600	0.000	0.000	0.000	0.000
197	A	191	ASP	-1	-0.869	-0.928	19.529	-13.855	-13.855	0.000	0.000	0.000	0.000
198	A	192	LEU	0	-0.005	-0.001	21.856	-0.080	-0.080	0.000	0.000	0.000	0.000
199	A	193	ILE	0	-0.009	0.002	16.317	-0.248	-0.248	0.000	0.000	0.000	0.000
200	A	194	ALA	0	0.005	0.010	17.381	-0.644	-0.644	0.000	0.000	0.000	0.000
201	A	195	ALA	0	0.003	0.007	18.437	-0.222	-0.222	0.000	0.000	0.000	0.000
202	A	196	LEU	0	0.032	0.020	19.261	-0.144	-0.144	0.000	0.000	0.000	0.000
203	A	197	GLU	-1	-0.867	-0.947	13.715	-22.007	-22.007	0.000	0.000	0.000	0.000
204	A	198	GLY	0	-0.065	-0.046	16.471	-0.591	-0.591	0.000	0.000	0.000	0.000
205	A	199	GLY	0	-0.008	-0.009	19.111	0.382	0.382	0.000	0.000	0.000	0.000
206	A	200	ASP	-1	-0.932	-0.953	20.578	-11.217	-11.217	0.000	0.000	0.000	0.000
207	A	201	LEU	0	-0.003	-0.019	22.594	-0.312	-0.312	0.000	0.000	0.000	0.000
208	A	202	ALA	0	-0.043	-0.012	24.920	0.354	0.354	0.000	0.000	0.000	0.000
209	A	203	LEU	0	-0.007	-0.002	24.605	-0.350	-0.350	0.000	0.000	0.000	0.000
210	A	204	PRO	0	0.001	0.006	27.678	0.380	0.380	0.000	0.000	0.000	0.000
211	A	205	ASP	-1	-0.867	-0.932	30.626	-9.345	-9.345	0.000	0.000	0.000	0.000
212	A	206	HIS	0	-0.025	-0.004	30.778	0.482	0.482	0.000	0.000	0.000	0.000
213	A	207	ALA	0	-0.017	-0.009	34.924	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	208	ALA	0	0.015	0.002	35.542	-0.119	-0.119	0.000	0.000	0.000	0.000
215	A	209	PRO	0	-0.027	-0.014	35.594	0.264	0.264	0.000	0.000	0.000	0.000
216	A	210	GLU	-1	-0.951	-0.972	38.528	-7.257	-7.257	0.000	0.000	0.000	0.000
217	A	211	GLY	0	-0.002	0.004	40.527	-0.096	-0.096	0.000	0.000	0.000	0.000
218	A	212	ARG	1	0.855	0.905	40.532	7.921	7.921	0.000	0.000	0.000	0.000
219	A	213	LEU	0	-0.038	-0.023	39.719	0.174	0.174	0.000	0.000	0.000	0.000
220	A	214	PRO	0	-0.012	-0.002	42.691	0.154	0.154	0.000	0.000	0.000	0.000
221	A	215	VAL	0	0.000	-0.002	45.688	0.151	0.151	0.000	0.000	0.000	0.000
222	A	216	LEU	0	-0.034	-0.014	45.374	0.135	0.135	0.000	0.000	0.000	0.000
223	A	217	GLN	0	-0.016	-0.017	45.754	-0.057	-0.057	0.000	0.000	0.000	0.000
224	A	218	ASP	-1	-0.858	-0.928	48.154	-6.141	-6.141	0.000	0.000	0.000	0.000
225	A	219	GLU	-1	-0.801	-0.868	51.450	-5.841	-5.841	0.000	0.000	0.000	0.000
226	A	220	ILE	0	-0.017	-0.005	44.909	0.014	0.014	0.000	0.000	0.000	0.000
227	A	221	ASP	-1	-0.798	-0.900	48.074	-6.731	-6.731	0.000	0.000	0.000	0.000
228	A	222	ARG	1	0.746	0.832	50.492	5.874	5.874	0.000	0.000	0.000	0.000
229	A	223	LEU	0	-0.036	-0.027	50.996	0.067	0.067	0.000	0.000	0.000	0.000
230	A	224	PHE	0	0.003	-0.014	47.804	0.014	0.014	0.000	0.000	0.000	0.000
231	A	225	ALA	0	0.027	0.026	49.385	-0.097	-0.097	0.000	0.000	0.000	0.000
232	A	226	GLY	0	-0.014	-0.002	52.047	0.074	0.074	0.000	0.000	0.000	0.000
233	A	227	THR	0	-0.001	-0.030	51.241	-0.142	-0.142	0.000	0.000	0.000	0.000
234	A	228	LEU	0	0.035	0.005	47.400	0.045	0.045	0.000	0.000	0.000	0.000
235	A	229	ALA	0	0.009	0.011	51.902	0.028	0.028	0.000	0.000	0.000	0.000
236	A	230	GLU	-1	-0.874	-0.917	54.969	-5.699	-5.699	0.000	0.000	0.000	0.000
237	A	231	ILE	0	-0.018	-0.006	49.493	0.036	0.036	0.000	0.000	0.000	0.000
238	A	232	PRO	0	0.011	0.008	52.125	0.006	0.006	0.000	0.000	0.000	0.000
239	A	233	ALA	0	0.052	0.026	54.101	0.037	0.037	0.000	0.000	0.000	0.000
240	A	234	ARG	1	0.812	0.908	53.664	6.002	6.002	0.000	0.000	0.000	0.000
241	A	235	LEU	0	-0.030	-0.004	50.367	0.006	0.006	0.000	0.000	0.000	0.000
242	A	236	GLU	-1	-0.869	-0.929	54.655	-5.710	-5.710	0.000	0.000	0.000	0.000
243	A	237	ALA	0	-0.066	-0.019	57.428	0.079	0.079	0.000	0.000	0.000	0.000
244	A	238	THR	0	-0.072	-0.031	55.081	0.082	0.082	0.000	0.000	0.000	0.000
245	A	239	ASP	-1	-0.914	-0.949	56.057	-5.736	-5.736	0.000	0.000	0.000	0.000
246	A	240	THR	0	0.032	0.002	53.352	-0.041	-0.041	0.000	0.000	0.000	0.000
247	A	241	PRO	0	0.010	-0.004	49.957	-0.048	-0.048	0.000	0.000	0.000	0.000
248	A	242	LEU	0	0.045	0.035	47.076	-0.082	-0.082	0.000	0.000	0.000	0.000
249	A	243	ALA	0	0.022	0.011	48.890	-0.107	-0.107	0.000	0.000	0.000	0.000
250	A	244	ALA	0	0.032	0.014	51.131	-0.040	-0.040	0.000	0.000	0.000	0.000
251	A	245	GLU	-1	-0.991	-1.003	45.927	-7.171	-7.171	0.000	0.000	0.000	0.000
252	A	246	ALA	0	0.012	0.004	46.284	-0.127	-0.127	0.000	0.000	0.000	0.000
253	A	247	LEU	0	0.034	0.028	47.344	-0.077	-0.077	0.000	0.000	0.000	0.000
254	A	248	LYS	1	0.903	0.947	44.888	7.196	7.196	0.000	0.000	0.000	0.000
255	A	249	ALA	0	-0.009	-0.004	43.483	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	250	LEU	0	0.029	0.014	45.161	-0.080	-0.080	0.000	0.000	0.000	0.000
257	A	251	ARG	1	0.757	0.842	47.355	6.057	6.057	0.000	0.000	0.000	0.000
258	A	252	ARG	1	0.844	0.933	44.933	6.741	6.741	0.000	0.000	0.000	0.000
259	A	253	SER	0	0.013	0.012	42.702	-0.174	-0.174	0.000	0.000	0.000	0.000
260	A	254	SER	0	-0.033	-0.027	42.254	0.159	0.159	0.000	0.000	0.000	0.000
261	A	255	PRO	0	0.015	0.002	44.214	-0.069	-0.069	0.000	0.000	0.000	0.000
262	A	256	LEU	0	-0.016	0.005	44.404	0.033	0.033	0.000	0.000	0.000	0.000
263	A	257	ALA	0	0.015	0.016	40.339	-0.040	-0.040	0.000	0.000	0.000	0.000
264	A	258	LEU	0	0.027	0.027	42.156	-0.078	-0.078	0.000	0.000	0.000	0.000
265	A	259	ALA	0	0.009	-0.010	44.218	0.003	0.003	0.000	0.000	0.000	0.000
266	A	260	ALA	0	-0.022	-0.011	42.171	0.035	0.035	0.000	0.000	0.000	0.000
267	A	261	THR	0	0.026	-0.006	39.853	-0.156	-0.156	0.000	0.000	0.000	0.000
268	A	262	LEU	0	-0.025	-0.009	41.739	-0.048	-0.048	0.000	0.000	0.000	0.000
269	A	263	GLU	-1	-0.809	-0.894	44.890	-6.749	-6.749	0.000	0.000	0.000	0.000
270	A	264	ILE	0	-0.025	-0.018	38.476	0.028	0.028	0.000	0.000	0.000	0.000
271	A	265	LEU	0	-0.018	-0.010	39.163	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	266	GLN	0	-0.078	-0.045	42.290	0.131	0.131	0.000	0.000	0.000	0.000
273	A	267	ARG	1	0.753	0.871	43.330	7.202	7.202	0.000	0.000	0.000	0.000
274	A	268	LEU	0	-0.021	0.013	37.989	0.008	0.008	0.000	0.000	0.000	0.000
275	A	269	GLY	0	0.015	0.011	41.835	0.076	0.076	0.000	0.000	0.000	0.000
276	A	270	PRO	0	0.010	-0.017	40.606	-0.179	-0.179	0.000	0.000	0.000	0.000
277	A	271	SER	0	-0.047	-0.027	39.843	-0.116	-0.116	0.000	0.000	0.000	0.000
278	A	272	ALA	0	0.014	0.037	39.229	-0.065	-0.065	0.000	0.000	0.000	0.000
279	A	273	GLY	0	0.013	0.009	35.616	-0.179	-0.179	0.000	0.000	0.000	0.000
280	A	274	ILE	0	0.017	-0.005	28.720	0.107	0.107	0.000	0.000	0.000	0.000
281	A	275	ARG	1	0.832	0.876	28.349	10.555	10.555	0.000	0.000	0.000	0.000
282	A	276	GLU	-1	-0.900	-0.948	33.286	-7.963	-7.963	0.000	0.000	0.000	0.000
283	A	277	ALA	0	-0.016	0.004	34.202	0.112	0.112	0.000	0.000	0.000	0.000
284	A	278	LEU	0	0.017	0.016	29.050	0.046	0.046	0.000	0.000	0.000	0.000
285	A	279	ASP	-1	-0.829	-0.905	32.918	-8.529	-8.529	0.000	0.000	0.000	0.000
286	A	280	LEU	0	-0.029	-0.027	35.556	0.174	0.174	0.000	0.000	0.000	0.000
287	A	281	GLU	-1	-0.724	-0.831	32.660	-9.593	-9.593	0.000	0.000	0.000	0.000
288	A	282	TYR	0	-0.077	-0.040	31.190	0.176	0.176	0.000	0.000	0.000	0.000
289	A	283	ARG	1	0.738	0.848	34.689	8.025	8.025	0.000	0.000	0.000	0.000
290	A	284	PHE	0	0.038	0.023	37.641	0.197	0.197	0.000	0.000	0.000	0.000
291	A	285	THR	0	-0.003	-0.026	32.688	0.160	0.160	0.000	0.000	0.000	0.000
292	A	286	TYR	0	-0.001	0.002	34.173	0.112	0.112	0.000	0.000	0.000	0.000
293	A	287	ARG	1	0.831	0.906	35.657	7.765	7.765	0.000	0.000	0.000	0.000
294	A	288	ALA	0	-0.021	-0.006	36.818	0.175	0.175	0.000	0.000	0.000	0.000
295	A	289	GLN	0	-0.035	-0.021	33.723	0.072	0.072	0.000	0.000	0.000	0.000
296	A	290	GLY	0	0.088	0.054	38.213	0.136	0.136	0.000	0.000	0.000	0.000
297	A	291	GLN	0	-0.090	-0.053	41.471	0.150	0.150	0.000	0.000	0.000	0.000
298	A	292	ALA	0	0.013	0.010	40.709	0.169	0.169	0.000	0.000	0.000	0.000
299	A	293	ASP	-1	-0.750	-0.845	42.001	-7.204	-7.204	0.000	0.000	0.000	0.000
300	A	294	PHE	0	0.028	0.017	32.051	0.004	0.004	0.000	0.000	0.000	0.000
301	A	295	LEU	0	0.026	0.012	35.734	-0.147	-0.147	0.000	0.000	0.000	0.000
302	A	296	GLU	-1	-0.754	-0.836	38.263	-7.536	-7.536	0.000	0.000	0.000	0.000
303	A	297	GLY	0	0.035	0.013	38.992	0.023	0.023	0.000	0.000	0.000	0.000
304	A	298	ILE	0	-0.012	0.000	32.676	-0.070	-0.070	0.000	0.000	0.000	0.000
305	A	299	ARG	1	0.712	0.809	36.098	7.485	7.485	0.000	0.000	0.000	0.000
306	A	300	ALA	0	0.047	0.021	38.568	-0.056	-0.056	0.000	0.000	0.000	0.000
307	A	301	ALA	0	-0.052	-0.021	36.888	0.055	0.055	0.000	0.000	0.000	0.000
308	A	302	ILE	0	-0.015	-0.007	31.570	-0.122	-0.122	0.000	0.000	0.000	0.000
309	A	303	ILE	0	-0.036	-0.004	33.238	-0.189	-0.189	0.000	0.000	0.000	0.000
310	A	304	ASP	-1	-0.842	-0.920	35.910	-8.136	-8.136	0.000	0.000	0.000	0.000
311	A	305	LYS	1	0.773	0.893	33.966	9.455	9.455	0.000	0.000	0.000	0.000
312	A	306	ASP	-1	-0.754	-0.863	39.369	-7.423	-7.423	0.000	0.000	0.000	0.000
313	A	307	ARG	1	0.864	0.936	40.460	8.008	8.008	0.000	0.000	0.000	0.000
314	A	308	SER	0	-0.071	-0.042	42.912	0.176	0.176	0.000	0.000	0.000	0.000
315	A	309	PRO	0	-0.006	0.016	42.771	0.073	0.073	0.000	0.000	0.000	0.000
316	A	310	ARG	1	0.888	0.930	44.783	6.620	6.620	0.000	0.000	0.000	0.000
317	A	311	TRP	0	-0.016	-0.015	40.887	-0.075	-0.075	0.000	0.000	0.000	0.000
318	A	312	ARG	1	0.830	0.899	43.719	7.400	7.400	0.000	0.000	0.000	0.000
319	A	313	HIS	1	0.782	0.881	48.321	6.708	6.708	0.000	0.000	0.000	0.000
320	A	314	GLY	0	0.015	0.011	50.311	-0.088	-0.088	0.000	0.000	0.000	0.000
321	A	315	ASP	-1	-0.871	-0.936	51.466	-5.995	-5.995	0.000	0.000	0.000	0.000
322	A	316	PRO	0	0.001	-0.026	48.961	-0.024	-0.024	0.000	0.000	0.000	0.000
323	A	317	GLU	-1	-0.779	-0.866	50.966	-6.035	-6.035	0.000	0.000	0.000	0.000
324	A	318	ALA	0	-0.044	-0.003	54.106	0.073	0.073	0.000	0.000	0.000	0.000
325	A	319	VAL	0	-0.069	-0.035	48.716	-0.038	-0.038	0.000	0.000	0.000	0.000
326	A	320	ARG	1	0.874	0.921	52.013	6.034	6.034	0.000	0.000	0.000	0.000
327	A	321	PRO	0	0.058	0.023	51.260	-0.145	-0.145	0.000	0.000	0.000	0.000
328	A	322	GLU	-1	-0.777	-0.885	50.805	-6.010	-6.010	0.000	0.000	0.000	0.000
329	A	323	GLU	-1	-0.877	-0.909	48.118	-6.653	-6.653	0.000	0.000	0.000	0.000
330	A	324	VAL	0	0.051	0.021	45.651	-0.167	-0.167	0.000	0.000	0.000	0.000
331	A	325	ALA	0	-0.011	-0.007	46.033	-0.158	-0.158	0.000	0.000	0.000	0.000
332	A	326	SER	0	-0.062	-0.049	46.946	-0.063	-0.063	0.000	0.000	0.000	0.000
333	A	327	LEU	0	-0.045	-0.025	42.213	-0.136	-0.136	0.000	0.000	0.000	0.000
334	A	328	LEU	0	0.029	0.027	41.120	-0.215	-0.215	0.000	0.000	0.000	0.000
335	A	329	ALA	0	0.019	0.028	43.286	0.016	0.016	0.000	0.000	0.000	0.000
336	A	330	PRO	0	0.015	-0.006	41.672	-0.198	-0.198	0.000	0.000	0.000	0.000
337	A	331	LEU	0	0.044	0.038	36.464	0.144	0.144	0.000	0.000	0.000	0.000
338	A	332	GLY	0	-0.021	-0.002	40.339	0.009	0.009	0.000	0.000	0.000	0.000
339	A	333	PRO	0	-0.018	-0.026	39.164	-0.147	-0.147	0.000	0.000	0.000	0.000
340	A	334	GLN	0	-0.014	0.004	36.138	-0.232	-0.232	0.000	0.000	0.000	0.000
341	A	335	ALA	0	-0.002	0.006	35.125	-0.254	-0.254	0.000	0.000	0.000	0.000
342	A	336	LEU	0	0.015	0.022	29.675	-0.225	-0.225	0.000	0.000	0.000	0.000
343	A	337	THR	0	-0.026	-0.014	31.360	0.083	0.083	0.000	0.000	0.000	0.000
344	A	338	PHE	-1	-0.905	-0.938	27.701	-11.171	-11.171	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ASN)