FMO DATABASE

FMODB ID: QMY7Y

Calculation Name: 3C8M-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3C8M

Chain ID: A

ChEMBL ID:

UniProt ID: Q97BR6

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	325
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4914611.042424
FMO2-HF: Nuclear repulsion	4788677.823839
FMO2-HF: Total energy	-125933.218585
FMO2-MP2: Total energy	-126306.031315

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.
-151.887	-148.794	11.786	-8.808	-6.072	-0.107

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 : 0.775 / q_NPA : 0.862

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	THR	0	-0.035	-0.023	3.857	-3.078	-1.983	-0.008	-0.437	-0.650	0.001
32	A	32	GLY	0	0.006	0.017	3.036	-1.088	-0.043	0.067	-0.520	-0.592	-0.004
33	A	33	LEU	0	0.012	0.020	1.773	-47.523	-46.951	11.727	-7.784	-4.516	-0.104
34	A	34	LYS	1	0.940	0.974	3.828	42.144	42.525	0.000	-0.067	-0.314	0.000
4	A	4	ILE	0	0.009	0.015	6.043	2.410	2.410	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.043	-0.021	9.339	-0.207	-0.207	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.026	0.012	12.369	1.235	1.235	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.034	0.025	15.131	0.264	0.264	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.021	-0.017	16.381	0.324	0.324	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.020	0.006	20.520	0.609	0.609	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.044	0.018	24.324	0.256	0.256	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.033	-0.016	22.222	-0.379	-0.379	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.041	0.012	25.550	0.442	0.442	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.006	-0.013	26.053	-0.526	-0.526	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.038	0.037	23.129	-0.224	-0.224	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.076	0.038	21.982	-0.627	-0.627	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.025	-0.009	21.153	-0.718	-0.718	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.025	0.003	21.446	-0.602	-0.602	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.034	0.030	16.759	-0.613	-0.613	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.013	0.001	16.890	-1.233	-1.233	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.814	0.864	16.571	12.201	12.201	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.024	0.016	15.277	-0.791	-0.791	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.003	-0.002	11.695	-1.476	-1.476	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.826	0.916	11.650	16.647	16.647	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.085	0.040	12.193	-1.254	-1.254	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.023	0.013	7.337	-1.081	-1.081	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.051	-0.045	7.684	-6.836	-6.836	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.936	-0.948	7.877	-24.333	-24.333	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.933	-0.961	10.568	-20.652	-20.652	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.106	-0.052	5.501	-1.352	-1.352	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.936	0.949	7.276	21.534	21.534	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.030	0.015	7.040	1.371	1.371	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.039	0.018	5.436	0.649	0.649	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.055	-0.040	9.145	1.687	1.687	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.003	0.003	10.713	0.805	0.805	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.026	0.021	14.545	0.181	0.181	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.027	0.001	16.799	1.111	1.111	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.019	0.000	19.596	-0.488	-0.488	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.035	0.031	21.989	0.551	0.551	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.789	-0.899	25.624	-11.007	-11.007	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.003	-0.009	28.546	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.059	-0.019	31.420	0.321	0.321	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.821	0.896	28.397	10.416	10.416	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.001	-0.012	26.524	-0.156	-0.156	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.046	-0.027	23.893	0.237	0.237	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.061	0.017	18.506	-0.431	-0.431	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.023	-0.028	18.543	-0.216	-0.216	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.828	-0.901	15.488	-19.378	-19.378	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.857	0.928	11.950	19.092	19.092	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.020	0.007	15.115	1.049	1.049	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.867	-0.928	15.904	-17.463	-17.463	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.038	0.002	13.210	1.079	1.079	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.000	0.004	17.329	0.647	0.647	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.908	0.963	19.217	13.877	13.877	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.024	0.005	20.510	0.766	0.766	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.025	-0.005	18.536	0.617	0.617	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.019	0.021	22.616	0.839	0.839	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.002	-0.019	25.140	0.389	0.389	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.838	0.928	25.603	11.493	11.493	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.865	-0.928	25.153	-12.162	-12.162	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.868	0.929	27.561	11.549	11.549	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.010	0.015	30.667	0.330	0.330	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.010	-0.004	30.083	0.246	0.246	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.009	-0.018	25.678	-0.160	-0.160	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.830	-0.875	29.374	-9.600	-9.600	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.068	-0.028	30.571	0.095	0.095	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.032	-0.020	24.160	-0.328	-0.328	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.942	-0.961	27.373	-10.595	-10.595	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.019	-0.005	19.978	-0.331	-0.331	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.805	-0.882	23.962	-12.602	-12.602	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.020	-0.016	25.912	-0.279	-0.279	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.033	0.000	24.248	0.201	0.201	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.041	-0.060	28.438	-0.132	-0.132	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.013	-0.012	27.060	-0.393	-0.393	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.010	-0.019	26.623	-0.398	-0.398	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.850	-0.890	27.459	-10.948	-10.948	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.018	-0.013	23.304	-0.450	-0.450	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.056	-0.027	22.610	-0.823	-0.823	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.027	0.025	23.160	-0.494	-0.494	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.768	0.883	20.700	13.174	13.174	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.918	-0.964	16.339	-19.414	-19.414	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.072	-0.053	15.207	-0.602	-0.602	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.794	-0.879	12.253	-25.707	-25.707	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.019	-0.020	13.308	0.919	0.919	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.002	0.005	16.760	-0.250	-0.250	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.003	-0.003	17.999	-0.117	-0.117	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.735	-0.827	20.710	-11.249	-11.249	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.005	-0.012	23.966	0.016	0.016	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.074	-0.066	25.769	0.516	0.516	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.008	-0.014	28.898	0.076	0.076	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.016	0.025	32.468	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.050	-0.050	33.646	0.374	0.374	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.010	0.010	36.546	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.833	-0.914	39.209	-8.088	-8.088	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.039	0.024	35.267	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.879	0.920	34.968	7.566	7.566	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.823	0.907	31.266	10.033	10.033	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.692	-0.794	30.648	-9.933	-9.933	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.013	0.006	30.488	-0.308	-0.308	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.018	-0.011	31.805	-0.181	-0.181	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.034	0.021	24.763	-0.187	-0.187	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.034	-0.042	26.655	-0.412	-0.412	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.847	0.913	27.090	9.511	9.511	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.824	-0.892	28.212	-11.026	-11.026	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.020	-0.024	22.604	-0.458	-0.458	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.051	-0.029	23.699	-0.451	-0.451	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.846	-0.898	25.096	-10.526	-10.526	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.063	-0.034	24.151	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.013	0.007	22.033	-0.592	-0.592	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.792	0.906	18.901	14.738	14.738	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.782	-0.884	17.730	-16.624	-16.624	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.025	-0.020	19.737	-0.186	-0.186	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.005	0.008	17.626	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.022	-0.017	20.755	0.203	0.203	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.034	0.008	24.105	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.097	-0.048	25.997	0.840	0.840	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.931	0.961	29.091	9.413	9.413	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.028	-0.032	31.385	0.156	0.156	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.021	0.011	32.108	0.252	0.252	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.001	-0.002	27.569	0.238	0.238	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.026	0.022	32.267	0.148	0.148	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.041	-0.024	35.662	0.483	0.483	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.032	-0.024	35.024	0.279	0.279	0.000	0.000	0.000	0.000
126	A	126	TRP	0	0.090	0.058	29.556	-0.235	-0.235	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.012	0.004	32.894	-0.269	-0.269	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.755	-0.855	34.171	-8.714	-8.714	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.009	-0.003	28.837	-0.235	-0.235	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.011	0.008	27.775	-0.527	-0.527	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.772	-0.829	29.924	-9.962	-9.962	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.012	-0.012	30.224	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.003	0.019	25.826	-0.262	-0.262	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.817	0.869	26.619	9.792	9.792	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.058	-0.051	28.261	-0.061	-0.061	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.055	-0.025	25.678	0.051	0.051	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.102	-0.042	23.531	-0.371	-0.371	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.897	0.970	18.045	15.314	15.314	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.814	0.884	14.950	19.737	19.737	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.008	-0.006	21.692	-0.193	-0.193	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.748	0.864	18.606	15.140	15.140	0.000	0.000	0.000	0.000
142	A	142	TYR	0	0.042	-0.020	22.275	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.751	-0.811	22.160	-12.605	-12.605	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.024	0.008	23.785	0.468	0.468	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.105	-0.054	25.465	0.603	0.603	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.026	-0.037	28.450	0.594	0.594	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.007	0.001	28.692	-0.243	-0.243	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.051	0.046	27.866	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.021	-0.002	24.657	-0.498	-0.498	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.076	-0.029	24.661	-0.393	-0.393	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.004	0.006	22.639	0.050	0.050	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.002	0.013	24.761	0.577	0.577	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.008	-0.012	24.898	0.240	0.240	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.010	-0.030	20.858	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.011	-0.008	22.659	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.013	-0.028	25.322	0.249	0.249	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.810	-0.895	22.936	-13.001	-13.001	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.028	-0.024	19.364	-0.353	-0.353	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.048	-0.010	23.133	-0.082	-0.082	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.056	-0.026	25.663	0.436	0.436	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.040	0.032	23.524	0.406	0.406	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.039	-0.015	28.121	0.240	0.240	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.043	-0.036	31.167	0.521	0.521	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.836	0.923	33.031	8.569	8.569	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.017	-0.006	31.133	0.260	0.260	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.855	0.935	35.682	7.981	7.981	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.880	0.932	38.284	7.573	7.573	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.010	0.029	32.890	-0.183	-0.183	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.806	0.858	37.182	7.807	7.807	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.045	0.018	36.476	-0.211	-0.211	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.011	0.015	37.042	0.208	0.208	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.046	0.016	34.058	-0.257	-0.257	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.011	-0.020	34.838	-0.145	-0.145	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.043	0.033	34.306	0.264	0.264	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.012	0.014	38.226	0.194	0.194	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.044	0.019	40.599	0.198	0.198	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.007	-0.019	40.419	0.360	0.360	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.029	-0.012	41.627	0.080	0.080	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.052	0.010	43.463	0.148	0.148	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.011	0.021	45.485	0.157	0.157	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.825	0.897	41.082	7.695	7.695	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.818	-0.895	46.577	-6.648	-6.648	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.023	0.017	49.171	0.137	0.137	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.019	0.003	50.388	0.149	0.149	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.156	-0.091	48.856	0.099	0.099	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.895	0.941	52.953	5.552	5.552	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.819	0.898	48.841	6.529	6.529	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.865	-0.928	55.013	-5.462	-5.462	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.008	-0.010	49.758	-0.146	-0.146	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.857	-0.944	51.782	-6.086	-6.086	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.884	-0.937	52.712	-5.907	-5.907	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.074	-0.035	47.764	-0.137	-0.137	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.017	0.014	47.274	-0.193	-0.193	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.028	-0.003	48.018	-0.174	-0.174	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.870	-0.923	46.635	-6.786	-6.786	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.027	0.005	44.026	-0.151	-0.151	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.035	-0.038	43.312	-0.219	-0.219	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.872	0.939	43.970	6.299	6.299	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.027	-0.011	41.982	-0.095	-0.095	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.022	0.003	39.337	-0.206	-0.206	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.047	-0.012	38.526	-0.205	-0.205	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.014	-0.011	39.849	-0.064	-0.064	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.929	-0.951	37.292	-8.520	-8.520	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.931	0.942	41.289	7.579	7.579	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.013	-0.005	43.133	0.279	0.279	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.106	0.050	42.998	-0.159	-0.159	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.981	0.997	44.473	6.756	6.756	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.774	-0.865	40.467	-7.785	-7.785	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.838	-0.924	39.130	-8.312	-8.312	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.023	-0.007	41.869	0.072	0.072	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.054	-0.050	45.195	0.176	0.176	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.085	0.040	43.147	0.058	0.058	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.030	0.000	41.009	-0.161	-0.161	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.768	-0.864	35.990	-9.193	-9.193	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.036	0.008	37.177	-0.249	-0.249	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.025	0.029	38.394	-0.131	-0.131	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.847	0.889	35.841	8.215	8.215	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.787	0.874	32.766	9.167	9.167	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.040	-0.027	34.578	-0.111	-0.111	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.017	0.004	35.891	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.002	0.007	30.062	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.006	0.002	32.343	-0.169	-0.169	0.000	0.000	0.000	0.000
223	A	223	CYS	0	-0.042	-0.014	33.623	0.021	0.021	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.009	0.009	33.648	0.246	0.246	0.000	0.000	0.000	0.000
225	A	225	HIS	0	0.018	0.031	25.771	0.045	0.045	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.061	-0.029	31.251	-0.112	-0.112	0.000	0.000	0.000	0.000
227	A	227	TYR	0	-0.045	-0.047	33.301	0.113	0.113	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.018	0.029	33.749	0.188	0.188	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.040	-0.022	34.739	0.155	0.155	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.040	-0.038	35.710	-0.291	-0.291	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.059	-0.046	37.565	0.225	0.225	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.787	0.856	37.833	7.882	7.882	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.034	-0.002	39.561	0.106	0.106	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.038	-0.010	41.563	0.097	0.097	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.906	-0.946	42.173	-7.366	-7.366	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.050	-0.012	40.142	0.019	0.019	0.000	0.000	0.000	0.000
237	A	237	PHE	0	0.004	0.003	43.604	0.117	0.117	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.033	-0.033	43.643	-0.192	-0.192	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.830	-0.904	45.672	-6.369	-6.369	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.020	-0.016	46.471	-0.195	-0.195	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.013	-0.011	48.057	0.077	0.077	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.060	-0.015	49.526	0.088	0.088	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.871	-0.933	50.726	-6.271	-6.271	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.042	-0.030	51.627	0.160	0.160	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.901	-0.926	54.884	-5.525	-5.525	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.779	0.867	52.462	6.157	6.157	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.037	-0.020	56.197	-0.069	-0.069	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.063	0.019	51.307	-0.050	-0.050	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.006	-0.009	53.206	0.063	0.063	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.905	0.943	50.355	6.218	6.218	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.031	-0.015	48.755	-0.162	-0.162	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.780	-0.856	48.491	-6.234	-6.234	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.827	0.903	43.042	7.033	7.033	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.014	0.018	41.597	0.101	0.101	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.023	-0.010	41.041	-0.227	-0.227	0.000	0.000	0.000	0.000
256	A	256	THR	0	-0.010	-0.013	37.713	0.089	0.089	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.843	-0.917	39.434	-7.373	-7.373	0.000	0.000	0.000	0.000
258	A	258	THR	0	0.025	0.005	37.179	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.042	0.020	39.799	-0.050	-0.050	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.008	0.010	39.518	0.019	0.019	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.012	-0.012	42.846	0.117	0.117	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.019	-0.016	46.533	0.056	0.056	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.012	0.013	46.291	0.056	0.056	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.922	0.961	44.725	7.012	7.012	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.025	0.017	39.745	0.041	0.041	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.003	0.015	41.661	0.128	0.128	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.069	0.015	39.787	-0.196	-0.196	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.831	-0.891	41.748	-6.702	-6.702	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.005	0.000	41.034	-0.272	-0.272	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.870	0.940	43.181	6.725	6.725	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.034	-0.017	45.662	-0.161	-0.161	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.813	0.897	46.147	7.038	7.038	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.003	-0.007	48.194	-0.108	-0.108	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.031	-0.012	44.450	0.018	0.018	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.822	-0.907	48.784	-6.227	-6.227	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.019	-0.045	48.210	-0.150	-0.150	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.030	-0.008	47.093	-0.041	-0.041	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.756	-0.840	43.081	-7.561	-7.561	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.062	0.025	34.728	0.011	0.011	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.008	0.009	38.279	-0.119	-0.119	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.092	-0.024	41.002	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.081	-0.058	40.068	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.042	0.053	35.802	-0.055	-0.055	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.071	0.034	37.862	0.249	0.249	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.858	0.916	38.690	7.154	7.154	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.023	0.014	36.270	0.013	0.013	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.080	-0.016	33.532	-0.205	-0.205	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.019	0.014	30.615	0.309	0.309	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.040	-0.005	32.564	-0.215	-0.215	0.000	0.000	0.000	0.000
290	A	290	TYR	0	-0.065	-0.063	28.197	0.441	0.441	0.000	0.000	0.000	0.000
291	A	291	GLN	0	-0.035	-0.022	34.730	0.115	0.115	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.016	0.009	30.937	0.077	0.077	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.033	-0.010	34.970	0.055	0.055	0.000	0.000	0.000	0.000
294	A	294	THR	0	0.002	-0.027	33.146	-0.042	-0.042	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.802	-0.912	36.547	-8.328	-8.328	0.000	0.000	0.000	0.000
296	A	296	THR	0	-0.035	-0.014	34.309	0.213	0.213	0.000	0.000	0.000	0.000
297	A	297	ASN	0	0.037	0.035	30.582	-0.057	-0.057	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.045	0.045	34.137	-0.049	-0.049	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.022	-0.015	36.428	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.009	0.009	31.010	0.030	0.030	0.000	0.000	0.000	0.000
301	A	301	ASN	0	0.023	0.018	34.568	0.114	0.114	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.016	0.013	28.466	-0.158	-0.158	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.018	-0.015	31.058	0.256	0.256	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.772	-0.864	28.765	-10.545	-10.545	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.050	-0.033	30.261	0.346	0.346	0.000	0.000	0.000	0.000
306	A	306	TYR	0	-0.046	-0.048	31.187	0.508	0.508	0.000	0.000	0.000	0.000
307	A	307	ASP	-1	-0.796	-0.893	29.401	-11.048	-11.048	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.008	0.003	28.744	0.264	0.264	0.000	0.000	0.000	0.000
309	A	309	PRO	0	-0.047	-0.027	26.951	-0.376	-0.376	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.027	-0.008	19.661	-0.575	-0.575	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.797	-0.909	22.174	-13.043	-13.043	0.000	0.000	0.000	0.000
312	A	312	THR	0	0.008	-0.005	22.710	-0.449	-0.449	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.030	-0.019	20.640	-0.350	-0.350	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.029	0.012	18.452	-0.992	-0.992	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.009	0.012	18.394	-0.849	-0.849	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.015	-0.012	18.578	-0.466	-0.466	0.000	0.000	0.000	0.000
317	A	317	MET	0	-0.002	-0.002	11.578	-0.496	-0.496	0.000	0.000	0.000	0.000
318	A	318	ASN	0	-0.024	-0.007	14.478	-1.134	-1.134	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.718	-0.857	15.679	-15.965	-15.965	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.006	-0.007	13.378	-0.470	-0.470	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.042	-0.010	10.434	-1.994	-1.994	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.015	-0.006	12.066	-0.975	-0.975	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.024	-0.006	14.791	0.100	0.100	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.041	-0.028	9.126	-0.660	-0.660	0.000	0.000	0.000	0.000
325	A	325	MET	-1	-0.964	-0.959	9.593	-28.415	-28.415	0.000	0.000	0.000	0.000

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