FMO DATABASE

FMODB ID: 1VKNZ

Calculation Name: 1J9J-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion | magnesium ion

Ligand 3-letter code: SO4 | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J9J

Chain ID: A

ChEMBL ID:

UniProt ID: P96112

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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3148746.934516
FMO2-HF: Nuclear repulsion	3048900.598025
FMO2-HF: Total energy	-99846.33649
FMO2-MP2: Total energy	-100132.671644

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.
-310.429	-304.324	25.306	-11.868	-19.545	-0.119

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 : 0.805 / q_NPA : 0.907

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	ILE	0	0.022	0.016	2.492	3.375	6.523	1.592	-1.231	-3.509	-0.005
4	A	4	LEU	0	0.005	0.000	4.189	3.183	3.284	0.000	-0.032	-0.070	0.000
27	A	27	HIS	0	-0.037	-0.021	2.133	-48.983	-48.405	10.567	-4.615	-6.530	-0.069
28	A	28	GLU	-1	-0.836	-0.915	3.170	-31.493	-30.597	0.007	-0.296	-0.607	0.000
29	A	29	VAL	0	0.003	0.005	5.266	-2.191	-2.210	-0.001	-0.020	0.040	0.000
88	A	88	ASP	-1	-0.844	-0.901	2.154	-74.124	-72.797	8.619	-4.647	-5.300	-0.044
89	A	89	LEU	0	0.008	-0.003	2.924	2.026	1.625	4.519	-0.950	-3.168	-0.001
90	A	90	ILE	0	-0.044	0.003	4.714	-1.565	-1.504	0.002	-0.026	-0.038	0.000
147	A	147	LEU	0	-0.058	-0.046	4.290	-0.702	-0.435	0.002	-0.042	-0.226	0.000
152	A	152	PHE	0	0.008	-0.023	4.619	1.069	1.216	-0.001	-0.009	-0.137	0.000
5	A	5	VAL	0	-0.005	0.004	7.744	0.609	0.609	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.033	-0.047	10.291	1.465	1.465	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.034	-0.015	13.744	-0.177	-0.177	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.767	-0.851	17.035	-13.371	-13.371	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.797	-0.901	20.714	-12.956	-12.956	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.004	0.019	21.037	0.513	0.513	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.038	-0.030	17.819	-0.214	-0.214	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.036	-0.024	19.668	-0.275	-0.275	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.027	-0.002	20.357	0.378	0.378	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.982	0.977	19.823	12.427	12.427	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.029	0.010	18.622	-0.574	-0.574	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.007	0.017	14.499	-0.872	-0.872	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.033	-0.008	14.654	-1.289	-1.289	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.030	0.011	15.069	-0.949	-0.949	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.005	0.006	10.402	-0.958	-0.958	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.001	-0.011	10.648	-2.280	-2.280	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.954	-0.979	10.774	-19.704	-19.704	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.021	0.024	11.787	-1.335	-1.335	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.003	0.002	5.906	-1.925	-1.925	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.076	-0.056	6.821	-5.032	-5.032	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.977	-0.992	8.642	-22.858	-22.858	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.899	-0.941	5.556	-37.938	-37.938	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.004	-0.016	7.667	4.666	4.666	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.035	0.016	9.919	0.146	0.146	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.013	-0.009	12.661	1.130	1.130	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.033	0.032	14.817	-0.129	-0.129	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.037	0.012	17.486	0.464	0.464	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.946	-0.984	21.262	-11.736	-11.736	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.895	0.955	24.126	10.902	10.902	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.787	-0.870	24.377	-11.726	-11.726	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.820	0.901	23.289	11.900	11.900	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.034	0.002	23.815	-0.192	-0.192	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.002	0.015	24.596	-0.194	-0.194	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.102	-0.070	24.495	0.182	0.182	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.064	0.037	24.470	0.163	0.163	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.061	-0.052	19.478	-0.245	-0.245	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.033	0.006	23.635	0.227	0.227	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.002	0.003	22.222	-0.564	-0.564	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.069	-0.066	24.593	0.649	0.649	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.017	-0.015	26.286	-0.173	-0.173	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.000	0.002	28.586	0.165	0.165	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.029	-0.011	29.717	0.307	0.307	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.006	-0.008	28.622	-0.288	-0.288	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.008	0.030	22.200	0.060	0.060	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.015	-0.002	25.260	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.014	0.011	18.597	-0.599	-0.599	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.926	0.969	22.171	11.950	11.950	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.953	0.991	18.863	15.791	15.791	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.061	-0.040	19.625	0.839	0.839	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.021	0.004	15.995	-0.415	-0.415	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.046	0.039	15.628	0.791	0.791	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.019	-0.023	14.440	0.316	0.316	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.955	-0.985	13.407	-23.277	-23.277	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.945	0.987	9.699	24.666	24.666	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.014	0.010	9.756	-2.932	-2.932	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.042	0.006	11.832	2.638	2.638	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.028	0.015	13.200	-0.863	-0.863	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.011	-0.024	15.572	1.805	1.805	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.021	0.020	17.705	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.005	-0.035	19.568	0.243	0.243	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.042	0.024	21.999	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.015	-0.009	22.681	0.489	0.489	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.043	-0.048	22.342	-0.147	-0.147	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.072	0.042	18.515	-0.410	-0.410	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.056	0.037	17.274	-0.856	-0.856	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.742	-0.853	18.029	-12.929	-12.929	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.108	-0.039	16.096	-0.269	-0.269	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.051	0.033	12.478	-0.995	-0.995	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.824	0.910	14.238	13.258	13.258	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.000	-0.007	16.658	-0.250	-0.250	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.025	0.004	11.622	-0.358	-0.358	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.057	0.028	10.922	-0.431	-0.431	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.085	-0.058	12.843	-0.119	-0.119	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.056	-0.030	16.148	0.514	0.514	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.063	-0.008	12.940	0.156	0.156	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.038	-0.004	6.342	0.309	0.309	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.898	-0.955	11.032	-21.578	-21.578	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.898	0.951	12.428	17.366	17.366	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.904	0.974	8.019	28.857	28.857	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.034	0.006	6.165	-2.554	-2.554	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.016	0.006	6.852	1.147	1.147	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.053	-0.034	9.575	0.211	0.211	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.019	0.003	13.398	0.633	0.633	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.057	-0.027	14.586	-0.600	-0.600	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.031	-0.013	16.347	0.717	0.717	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.915	0.974	19.514	11.005	11.005	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.060	0.027	22.844	0.543	0.543	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.066	-0.029	22.520	-0.462	-0.462	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.037	0.023	20.589	0.568	0.568	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.028	0.002	21.975	-0.405	-0.405	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.005	0.004	24.633	0.289	0.289	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.041	-0.040	26.215	-0.161	-0.161	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.802	-0.871	26.498	-9.895	-9.895	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.054	-0.031	22.248	-0.294	-0.294	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.037	-0.014	23.448	-0.269	-0.269	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.058	-0.039	26.179	-0.133	-0.133	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.008	-0.002	21.442	-0.349	-0.349	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.028	0.003	21.765	-0.240	-0.240	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.041	-0.042	16.651	-0.739	-0.739	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.029	0.011	16.890	-0.937	-0.937	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.023	-0.007	17.567	-0.508	-0.508	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.024	0.010	15.662	-0.219	-0.219	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.011	-0.003	13.054	-0.911	-0.911	0.000	0.000	0.000	0.000
114	A	114	MET	0	0.039	0.019	14.034	-0.508	-0.508	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.793	-0.885	15.836	-14.368	-14.368	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.017	-0.003	12.033	-0.176	-0.176	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.023	0.025	12.811	-0.404	-0.404	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.051	-0.032	14.349	0.494	0.494	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.075	-0.032	13.124	0.520	0.520	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.050	-0.022	13.228	-0.520	-0.520	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.020	0.024	7.767	-1.075	-1.075	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.017	0.037	5.504	1.690	1.690	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.003	-0.026	7.591	-1.769	-1.769	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.009	-0.006	7.978	1.167	1.167	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.020	0.017	10.995	-0.355	-0.355	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.007	-0.008	12.424	0.237	0.237	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.017	0.020	15.022	0.043	0.043	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.013	-0.011	18.522	0.196	0.196	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.004	-0.004	20.798	0.414	0.414	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.050	-0.046	23.699	0.630	0.630	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.030	0.014	25.899	-0.389	-0.389	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.888	-0.951	27.598	-9.430	-9.430	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.112	-0.064	28.569	0.216	0.216	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.018	0.019	23.024	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.820	-0.903	21.798	-13.746	-13.746	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.011	-0.020	18.750	-0.276	-0.276	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.846	-0.893	17.543	-16.239	-16.239	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.045	0.019	17.158	-0.949	-0.949	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.015	-0.014	16.559	-0.509	-0.509	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.025	0.011	13.188	-0.899	-0.899	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.819	0.891	12.552	16.285	16.285	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.019	0.010	13.667	-0.779	-0.779	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.004	0.003	8.754	-0.492	-0.492	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.009	-0.015	8.850	-1.803	-1.803	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.953	-0.962	9.408	-20.812	-20.812	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.049	0.012	9.192	-0.735	-0.735	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.810	0.915	5.272	26.107	26.107	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.949	-0.968	7.909	-17.412	-17.412	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.048	-0.024	7.678	1.565	1.565	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.835	-0.894	7.003	-23.168	-23.168	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.103	-0.063	7.812	1.084	1.084	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.034	-0.014	10.556	1.365	1.365	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.061	-0.023	9.726	0.793	0.793	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.875	-0.922	13.015	-13.862	-13.862	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.029	-0.022	15.386	-0.525	-0.525	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.070	-0.046	15.757	0.811	0.811	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.030	-0.016	14.613	0.747	0.747	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.037	0.001	12.788	-1.020	-1.020	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.023	-0.014	10.508	0.965	0.965	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.018	-0.022	13.817	-0.859	-0.859	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.000	0.001	12.043	0.446	0.446	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.016	-0.017	16.444	0.269	0.269	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.051	0.026	16.691	0.166	0.166	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.003	0.012	19.753	0.280	0.280	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.018	-0.015	22.796	-0.269	-0.269	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.007	0.005	24.345	0.252	0.252	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.895	-0.940	24.749	-10.764	-10.764	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.020	-0.001	18.939	0.077	0.077	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.848	0.916	22.372	10.118	10.118	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.021	0.016	19.723	0.109	0.109	0.000	0.000	0.000	0.000
173	A	173	TRP	0	0.012	0.011	14.509	0.320	0.320	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.874	0.928	18.906	11.984	11.984	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.033	0.029	13.917	-0.164	-0.164	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.023	0.002	19.144	0.445	0.445	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.817	0.874	21.008	9.780	9.780	0.000	0.000	0.000	0.000
178	A	178	GLN	0	0.010	0.005	23.601	-0.117	-0.117	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.045	-0.051	24.703	0.471	0.471	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.804	0.885	28.166	7.917	7.917	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.892	0.944	28.566	9.917	9.917	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.816	0.860	30.516	7.895	7.895	0.000	0.000	0.000	0.000
183	A	183	TRP	0	0.013	0.001	30.750	0.138	0.138	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.047	-0.018	35.719	0.172	0.172	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.872	-0.943	37.015	-8.000	-8.000	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.122	-0.076	39.749	0.276	0.276	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.014	-0.004	40.204	-0.156	-0.156	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.832	-0.867	43.901	-6.555	-6.555	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.836	-0.915	45.755	-6.055	-6.055	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.818	0.879	44.193	6.896	6.896	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.022	0.008	49.196	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.004	0.009	49.383	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.013	-0.028	50.053	0.113	0.113	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.022	-0.010	48.394	0.108	0.108	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.010	-0.001	54.176	0.059	0.059	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.931	-0.955	49.259	-6.254	-6.254	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.784	0.888	50.323	5.870	5.870	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.020	-0.010	44.149	-0.093	-0.093	0.000	0.000	0.000	0.000
199	A	199	TYR	0	0.009	-0.013	43.854	0.129	0.129	0.000	0.000	0.000	0.000
200	A	200	TRP	0	-0.010	0.003	37.580	-0.208	-0.208	0.000	0.000	0.000	0.000
201	A	201	MET	0	0.012	0.006	36.260	0.053	0.053	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.045	-0.021	38.168	-0.134	-0.134	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.088	0.029	37.764	0.057	0.057	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.897	-0.916	37.705	-7.568	-7.568	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.013	-0.008	32.774	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.057	-0.019	35.023	0.205	0.205	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.814	-0.907	31.860	-9.280	-9.280	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.768	-0.856	34.597	-7.861	-7.861	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.735	-0.833	30.865	-8.914	-8.914	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.879	-0.933	33.890	-7.945	-7.945	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.787	0.874	28.835	9.252	9.252	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.856	-0.924	30.669	-9.030	-9.030	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.789	-0.854	25.640	-10.168	-10.168	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.033	-0.022	25.134	-0.418	-0.418	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.717	-0.830	23.078	-10.677	-10.677	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.035	-0.026	24.233	-0.105	-0.105	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.769	0.877	26.910	8.906	8.906	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.086	0.043	23.274	0.051	0.051	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.027	0.009	22.487	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.830	0.911	24.933	9.068	9.068	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.947	-0.967	27.296	-9.530	-9.530	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.028	-0.010	25.679	0.092	0.092	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.050	-0.023	21.964	-0.307	-0.307	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.002	-0.013	16.211	0.189	0.189	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.054	-0.019	19.427	0.031	0.031	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.007	-0.004	13.752	-0.561	-0.561	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.031	0.014	16.903	0.590	0.590	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.003	0.015	15.834	-0.471	-0.471	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.025	-0.021	16.953	0.812	0.812	0.000	0.000	0.000	0.000
230	A	230	HIS	0	0.082	0.042	17.452	-0.748	-0.748	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.003	0.004	19.400	0.438	0.438	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.049	-0.022	21.101	0.493	0.493	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.033	0.010	25.216	0.095	0.095	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.023	-0.003	28.165	0.328	0.328	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.030	0.018	30.619	-0.042	-0.042	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.791	-0.909	30.758	-8.616	-8.616	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.018	-0.005	33.662	0.328	0.328	0.000	0.000	0.000	0.000
238	A	238	CYS	0	-0.042	-0.028	36.428	0.267	0.267	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.003	0.004	34.656	0.175	0.175	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.870	0.931	34.126	8.317	8.317	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.999	1.001	39.396	7.079	7.079	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.031	-0.028	40.172	0.152	0.152	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.956	0.983	37.029	7.627	7.627	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.968	-0.981	42.081	-6.765	-6.765	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.111	-0.042	45.423	0.147	0.147	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.129	-0.064	46.018	0.178	0.178	0.000	0.000	0.000	0.000
247	A	247	ASP	-2	-1.808	-1.894	43.593	-12.887	-12.887	0.000	0.000	0.000	0.000

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