FMO DATABASE

FMODB ID: 4GZ9N

Calculation Name: 1J1U-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J1U

Chain ID: A

ChEMBL ID:

UniProt ID: Q57834

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	306
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4625675.111989
FMO2-HF: Nuclear repulsion	4502441.001445
FMO2-HF: Total energy	-123234.110543
FMO2-MP2: Total energy	-123591.906234

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: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.
-62.657	-58.712	1.599	-1.897	-3.646	-0.014

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 : 1 / q_Mulliken : 0.821 / q_NPA : 0.898

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	GLU	-1	-0.830	-0.926	3.057	-38.048	-35.239	0.158	-1.331	-1.637	-0.008
4	A	4	PHE	0	-0.028	-0.003	4.500	4.615	4.768	-0.001	-0.012	-0.140	0.000
6	A	6	MET	0	-0.085	-0.018	3.544	0.195	1.150	1.443	-0.548	-1.849	-0.006
57	A	57	ASN	0	-0.037	-0.028	5.438	0.833	0.861	-0.001	-0.006	-0.020	0.000
5	A	5	GLU	-1	-0.851	-0.954	6.027	-26.664	-26.664	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.011	0.008	5.458	4.569	4.569	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.865	0.927	8.746	25.331	25.331	0.000	0.000	0.000	0.000
9	A	9	ARG	1	1.002	1.017	7.024	29.738	29.738	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.046	-0.038	9.758	1.028	1.028	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.036	-0.016	12.799	1.542	1.542	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.052	-0.036	15.008	0.315	0.315	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.770	-0.853	17.710	-13.087	-13.087	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.049	0.022	12.427	-0.095	-0.095	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.070	-0.018	16.953	0.275	0.275	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.004	-0.029	19.386	0.130	0.130	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.785	-0.902	15.017	-20.996	-20.996	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.915	-0.957	15.012	-19.156	-19.156	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.717	-0.805	16.713	-14.095	-14.095	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.010	0.000	11.123	-0.127	-0.127	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.926	0.967	10.602	23.823	23.823	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.984	-0.989	13.444	-15.327	-15.327	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.030	-0.022	14.517	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.024	-0.021	8.636	0.119	0.119	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.888	0.954	11.948	18.089	18.089	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.801	0.910	14.099	16.018	16.018	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.885	-0.940	14.236	-18.661	-18.661	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.940	-0.957	15.510	-13.933	-13.933	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.827	0.917	11.145	22.582	22.582	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.040	0.027	16.147	-0.162	-0.162	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.003	-0.005	15.564	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.015	-0.014	17.658	0.483	0.483	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.036	0.025	19.740	-0.325	-0.325	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.002	0.013	21.659	0.280	0.280	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.014	-0.021	21.133	-0.142	-0.142	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.709	-0.808	26.844	-8.772	-8.772	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.043	-0.017	29.803	-0.170	-0.170	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.019	-0.018	29.704	0.363	0.363	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.019	0.006	31.364	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.906	0.954	30.634	9.074	9.074	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.032	0.052	24.450	-0.113	-0.113	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.033	0.013	26.049	-0.203	-0.203	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.034	0.013	21.683	-0.373	-0.373	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.030	0.017	21.281	-0.612	-0.612	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.036	0.021	21.830	-0.476	-0.476	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.025	0.002	17.186	-0.735	-0.735	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.002	-0.003	15.365	-0.815	-0.815	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.031	0.015	15.985	-1.123	-1.123	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.001	0.002	16.410	-0.537	-0.537	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.875	0.943	13.335	18.069	18.069	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.782	0.889	10.306	22.967	22.967	0.000	0.000	0.000	0.000
52	A	52	MET	0	0.003	-0.002	12.345	-0.863	-0.863	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.005	0.008	9.936	-0.343	-0.343	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.862	-0.915	7.857	-27.113	-27.113	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.025	-0.023	7.888	-1.825	-1.825	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.044	-0.026	10.256	-0.321	-0.321	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.039	-0.002	6.508	-1.884	-1.884	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.014	0.007	7.639	1.219	1.219	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.023	-0.023	10.591	1.408	1.408	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.906	-0.946	13.384	-15.358	-15.358	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.028	-0.027	13.561	0.229	0.229	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.021	-0.017	17.520	0.686	0.686	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.029	-0.018	18.868	-0.344	-0.344	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.003	0.007	22.582	0.379	0.379	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.004	-0.002	26.059	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.047	0.016	28.523	0.346	0.346	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.750	-0.852	30.767	-8.375	-8.375	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.026	0.009	34.156	0.232	0.232	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.004	-0.004	32.443	0.230	0.230	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.026	0.005	33.582	0.111	0.111	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.051	-0.010	35.327	0.151	0.151	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.043	-0.023	37.110	0.183	0.183	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.092	-0.074	34.297	0.355	0.355	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.070	-0.040	37.983	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.775	0.869	34.505	8.572	8.572	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.007	0.018	38.508	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.874	-0.952	41.121	-6.785	-6.785	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.003	-0.021	38.083	-0.193	-0.193	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.909	-0.934	38.538	-7.248	-7.248	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.902	-0.954	38.753	-7.363	-7.363	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.013	0.012	34.838	-0.254	-0.254	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.873	0.905	34.442	7.575	7.575	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.940	0.984	33.952	7.354	7.354	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.027	-0.011	32.257	-0.163	-0.163	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.025	0.009	30.373	-0.295	-0.295	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.891	-0.939	29.278	-9.623	-9.623	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.028	-0.040	29.280	-0.304	-0.304	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.020	-0.027	27.211	-0.326	-0.326	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.936	0.986	25.130	10.080	10.080	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.846	0.924	24.495	9.708	9.708	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.033	0.022	23.883	-0.318	-0.318	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.013	-0.023	21.088	-0.459	-0.459	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.840	-0.924	19.953	-11.750	-11.750	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.017	0.007	20.345	-0.433	-0.433	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.077	-0.027	18.140	-0.370	-0.370	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.023	0.002	16.192	-0.774	-0.774	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.008	0.024	15.030	-0.653	-0.653	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.963	0.992	16.322	13.961	13.961	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.034	0.019	17.312	-0.633	-0.633	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.939	0.974	19.516	11.729	11.729	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.019	-0.042	20.225	0.070	0.070	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.025	-0.008	24.733	0.225	0.225	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.036	-0.025	27.810	-0.179	-0.179	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.029	0.015	30.902	0.023	0.023	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.061	-0.069	32.130	0.137	0.137	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.884	-0.931	31.100	-9.248	-9.248	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.018	0.010	29.680	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.061	-0.050	31.839	0.334	0.334	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.016	-0.010	35.597	0.200	0.200	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.835	-0.878	36.142	-7.967	-7.967	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.915	0.940	39.198	6.808	6.808	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.866	-0.932	36.522	-8.080	-8.080	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.033	-0.002	32.595	0.112	0.112	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.007	-0.014	37.017	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.030	-0.021	40.088	0.075	0.075	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.021	-0.015	34.776	0.248	0.248	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.055	0.037	36.674	-0.069	-0.069	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.008	0.000	38.485	0.039	0.039	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.877	0.931	38.747	7.738	7.738	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.008	0.015	34.115	0.014	0.014	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.009	0.008	38.049	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.058	-0.022	40.847	0.067	0.067	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.915	0.963	37.960	7.846	7.846	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.008	0.003	37.381	-0.224	-0.224	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.013	-0.007	39.512	0.139	0.139	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.088	0.029	40.652	-0.156	-0.156	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.950	0.967	41.459	6.716	6.716	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.810	0.885	33.789	8.662	8.662	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.074	0.040	36.683	-0.217	-0.217	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.912	0.958	36.874	7.006	7.006	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.962	0.987	33.754	8.691	8.691	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.106	-0.082	32.591	-0.241	-0.241	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.053	0.036	32.696	-0.341	-0.341	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.885	-0.921	34.579	-8.606	-8.606	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.031	-0.010	29.842	0.055	0.055	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.003	-0.005	29.481	-0.228	-0.228	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.003	0.014	33.181	0.060	0.060	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.819	0.911	36.970	7.882	7.882	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.867	-0.930	38.796	-7.651	-7.651	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.748	-0.857	41.445	-6.659	-6.659	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.946	-0.968	44.710	-6.215	-6.215	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.076	-0.038	47.826	0.171	0.171	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.003	0.008	43.881	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.851	0.910	44.265	6.694	6.694	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.009	-0.009	43.690	-0.149	-0.149	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.035	0.015	41.184	-0.114	-0.114	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.810	-0.892	39.145	-7.732	-7.732	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.027	-0.040	38.260	-0.202	-0.202	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.010	-0.002	38.692	-0.088	-0.088	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.004	-0.014	31.550	-0.204	-0.204	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.017	0.005	32.877	-0.237	-0.237	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.033	-0.019	32.798	-0.222	-0.222	0.000	0.000	0.000	0.000
154	A	154	MET	0	0.014	0.009	34.259	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.021	0.025	26.699	0.132	0.132	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.047	-0.029	29.106	-0.334	-0.334	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.018	-0.010	30.143	-0.225	-0.225	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.768	-0.861	28.577	-9.598	-9.598	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.050	-0.018	24.933	-0.272	-0.272	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.031	-0.013	26.418	-0.357	-0.357	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.052	-0.048	28.734	-0.201	-0.201	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.044	-0.024	25.056	-0.036	-0.036	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.001	0.011	24.961	-0.320	-0.320	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.006	0.007	20.913	-0.329	-0.329	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.800	-0.870	17.732	-14.283	-14.283	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.015	-0.005	14.765	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.001	0.001	18.213	0.417	0.417	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.000	0.000	16.198	-0.476	-0.476	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.001	-0.007	19.212	0.737	0.737	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.065	0.052	20.624	-0.668	-0.668	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.027	-0.026	22.425	0.043	0.043	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.880	-0.948	24.518	-11.216	-11.216	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.032	0.022	24.610	0.422	0.422	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.841	0.910	24.070	12.397	12.397	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.821	0.895	26.141	9.408	9.408	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.032	0.026	28.847	0.242	0.242	0.000	0.000	0.000	0.000
177	A	177	HIS	0	-0.009	-0.018	22.714	0.353	0.353	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.046	-0.022	23.838	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.017	-0.013	28.106	0.217	0.217	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.016	0.013	27.056	0.194	0.194	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.753	0.816	22.225	13.065	13.065	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.878	-0.905	27.773	-8.877	-8.877	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.041	-0.028	31.532	0.234	0.234	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.019	0.009	28.041	0.284	0.284	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.048	-0.028	30.239	-0.134	-0.134	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.820	0.902	21.734	12.763	12.763	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.915	0.967	24.479	10.897	10.897	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.059	0.041	21.667	-0.297	-0.297	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.028	0.033	15.765	0.235	0.235	0.000	0.000	0.000	0.000
190	A	190	CYS	0	-0.087	-0.038	19.120	0.294	0.294	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.028	0.017	13.436	-0.316	-0.316	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.027	-0.030	17.560	0.859	0.859	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.042	0.001	16.308	-1.519	-1.519	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.018	-0.003	17.565	0.775	0.775	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.007	-0.005	20.507	-0.074	-0.074	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.056	-0.019	20.574	-0.096	-0.096	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.038	-0.034	24.250	0.621	0.621	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.003	-0.003	27.329	-0.090	-0.090	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.009	-0.020	28.916	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.784	-0.853	31.433	-8.072	-8.072	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.006	-0.019	31.251	0.041	0.041	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.891	-0.940	30.383	-9.704	-9.704	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.008	0.012	32.565	0.221	0.221	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.794	0.905	35.232	8.107	8.107	0.000	0.000	0.000	0.000
205	A	205	MET	0	0.059	0.029	36.930	0.043	0.043	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.059	-0.048	38.348	0.249	0.249	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.033	0.019	39.724	0.029	0.029	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.031	-0.030	36.949	0.199	0.199	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.929	0.961	37.544	7.300	7.300	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.032	0.025	35.382	-0.169	-0.169	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.062	-0.060	33.494	-0.234	-0.234	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.048	0.029	28.935	-0.205	-0.205	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.034	0.011	26.516	0.297	0.297	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.002	-0.013	26.879	-0.338	-0.338	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.007	-0.019	22.642	-0.057	-0.057	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.838	-0.909	25.660	-9.812	-9.812	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.828	-0.880	28.624	-9.290	-9.290	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.012	-0.045	29.738	-0.207	-0.207	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.011	-0.013	29.773	-0.126	-0.126	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.848	-0.926	31.367	-8.763	-8.763	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.843	-0.888	33.379	-8.559	-8.559	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.015	0.013	27.310	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.809	0.876	30.822	9.276	9.276	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.078	-0.038	32.720	0.110	0.110	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.797	0.880	31.349	9.454	9.454	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.046	0.024	26.822	0.055	0.055	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.928	0.965	30.812	8.289	8.289	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.872	0.932	34.217	8.203	8.203	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.006	0.018	30.869	0.139	0.139	0.000	0.000	0.000	0.000
230	A	230	TYR	0	0.011	0.008	31.442	0.234	0.234	0.000	0.000	0.000	0.000
231	A	231	CYS	0	-0.054	-0.031	28.789	-0.356	-0.356	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.001	0.020	30.972	0.195	0.195	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.048	0.003	31.410	-0.281	-0.281	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.007	0.007	29.964	0.260	0.260	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.059	-0.018	29.707	-0.109	-0.109	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.014	-0.001	23.221	0.080	0.080	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.795	-0.891	25.721	-11.696	-11.696	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.064	0.037	26.478	0.428	0.428	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.038	-0.028	26.629	0.383	0.383	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.053	0.027	25.532	-0.467	-0.467	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.032	-0.025	24.707	-0.365	-0.365	0.000	0.000	0.000	0.000
242	A	242	MET	0	0.028	0.022	22.552	-0.331	-0.331	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.800	-0.861	20.901	-12.765	-12.765	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.020	-0.019	19.747	-0.744	-0.744	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.035	0.010	19.405	-0.619	-0.619	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.920	1.004	15.853	15.952	15.952	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.016	-0.014	15.071	-1.487	-1.487	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.064	-0.047	15.494	-0.663	-0.663	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.003	0.012	16.489	-0.110	-0.110	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.960	-0.965	12.108	-22.220	-22.220	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.063	-0.052	13.698	1.384	1.384	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.011	-0.016	13.527	-1.362	-1.362	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.004	0.023	16.915	0.326	0.326	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.030	-0.022	19.804	0.247	0.247	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.025	-0.014	23.264	0.318	0.318	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.917	0.963	25.782	11.433	11.433	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.822	0.911	29.295	10.071	10.071	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.034	-0.017	32.448	0.128	0.128	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.829	-0.921	35.397	-8.903	-8.903	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.856	0.933	37.222	7.440	7.440	0.000	0.000	0.000	0.000
261	A	261	PHE	0	-0.069	-0.055	35.275	0.264	0.264	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.045	0.027	33.751	-0.223	-0.223	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.042	0.038	33.221	-0.100	-0.100	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.892	-0.949	28.550	-10.451	-10.451	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.010	-0.001	25.436	-0.038	-0.038	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.017	-0.013	20.664	-0.206	-0.206	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.015	0.009	19.770	0.070	0.070	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.010	-0.042	16.048	-0.734	-0.734	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.007	0.002	14.432	-1.225	-1.225	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.025	-0.028	15.164	1.170	1.170	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.849	-0.944	14.429	-19.103	-19.103	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.856	-0.916	17.763	-14.206	-14.206	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.011	0.006	19.637	0.934	0.934	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.868	-0.924	20.731	-13.650	-13.650	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.011	-0.001	21.896	0.908	0.908	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.039	0.014	23.578	0.672	0.672	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.018	0.001	25.303	0.604	0.604	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.848	0.917	24.628	12.548	12.548	0.000	0.000	0.000	0.000
279	A	279	ASN	0	-0.093	-0.055	26.734	0.698	0.698	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.858	0.930	29.838	9.309	9.309	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.829	-0.874	28.853	-9.751	-9.751	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.023	-0.014	25.722	0.154	0.154	0.000	0.000	0.000	0.000
283	A	283	HIS	0	0.048	0.027	29.493	-0.043	-0.043	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.011	-0.018	30.372	-0.225	-0.225	0.000	0.000	0.000	0.000
285	A	285	MET	0	-0.037	-0.014	31.009	-0.060	-0.060	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.822	-0.921	29.868	-9.664	-9.664	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	0.006	24.323	-0.276	-0.276	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.819	0.890	26.695	8.980	8.980	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.028	-0.021	28.584	-0.035	-0.035	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.007	0.010	24.507	-0.053	-0.053	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.030	0.005	22.889	-0.251	-0.251	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.015	-0.005	24.830	-0.149	-0.149	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.786	-0.886	26.873	-10.006	-10.006	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.899	-0.949	21.112	-13.590	-13.590	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.015	-0.003	21.749	-0.318	-0.318	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.065	-0.023	23.652	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.898	0.954	21.597	12.181	12.181	0.000	0.000	0.000	0.000
298	A	298	ILE	0	0.001	0.003	18.283	-0.160	-0.160	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.010	-0.012	20.192	-0.215	-0.215	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.976	-0.977	22.942	-10.820	-10.820	0.000	0.000	0.000	0.000
301	A	301	PRO	0	0.026	0.005	19.484	0.340	0.340	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.011	-0.002	19.931	0.060	0.060	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.955	0.974	22.691	10.729	10.729	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.869	0.942	24.136	11.047	11.047	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.794	0.900	18.283	13.321	13.321	0.000	0.000	0.000	0.000
306	A	306	LEU	-1	-0.928	-0.936	26.017	-9.367	-9.367	0.000	0.000	0.000	0.000

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