FMO DATABASE

FMODB ID: GV341

Calculation Name: 4S12-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | di(hydroxyethyl)ether

Ligand 3-letter code: SO4 | PEG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4S12

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2025-10-05

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	295
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3644545.099519
FMO2-HF: Nuclear repulsion	3534471.695323
FMO2-HF: Total energy	-110073.404196
FMO2-MP2: Total energy	-110390.124909

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.
-50.571	-44.911	1.861	-2.251	-5.269	-0.01

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 : 0.899 / q_NPA : 0.946

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	LEU	0	0.101	0.032	3.297	-2.003	-0.097	0.047	-0.877	-1.077	-0.001
5	A	5	ALA	0	-0.055	-0.018	2.614	1.453	2.042	0.228	-0.181	-0.636	-0.001
6	A	6	LEU	0	-0.045	-0.010	2.559	-4.394	-2.108	1.580	-1.093	-2.773	-0.008
7	A	7	ILE	0	0.051	0.024	4.949	3.009	3.117	0.000	-0.010	-0.097	0.000
167	A	167	ASN	0	-0.022	-0.017	5.649	0.659	0.763	-0.001	-0.005	-0.098	0.000
168	A	168	PRO	0	0.038	0.017	3.509	0.858	1.086	0.006	-0.037	-0.197	0.000
169	A	169	ASP	-1	-0.923	-0.964	3.627	-43.170	-42.815	0.002	-0.041	-0.316	0.000
171	A	171	PRO	0	0.037	-0.011	4.471	3.238	3.322	-0.001	-0.007	-0.075	0.000
4	A	4	GLY	0	0.030	0.009	5.678	0.230	0.230	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.021	-0.016	7.312	1.285	1.285	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.903	-0.950	7.845	-23.754	-23.754	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.074	-0.029	8.559	1.514	1.514	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.944	0.957	10.431	16.369	16.369	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.003	-0.008	14.018	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.002	-0.009	15.098	0.388	0.388	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.872	-0.934	18.018	-12.944	-12.944	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.064	-0.053	19.720	0.500	0.500	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.062	-0.030	18.632	-0.384	-0.384	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.848	-0.920	21.413	-11.276	-11.276	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.017	-0.004	22.468	0.466	0.466	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.953	-0.978	25.323	-10.919	-10.919	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.078	-0.048	27.514	0.453	0.453	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.050	0.003	26.639	0.336	0.336	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.023	-0.046	30.757	0.167	0.167	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.010	-0.023	31.804	-0.243	-0.243	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.014	0.014	31.900	-0.184	-0.184	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.798	-0.848	29.897	-9.425	-9.425	0.000	0.000	0.000	0.000
26	A	26	MET	0	0.022	0.018	26.917	-0.422	-0.422	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.023	-0.026	26.966	-0.375	-0.375	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.047	-0.026	28.054	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.934	0.970	23.944	10.743	10.743	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.029	-0.012	23.285	-0.543	-0.543	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.020	0.018	23.443	-0.222	-0.222	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.813	-0.908	23.176	-10.983	-10.983	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.792	-0.863	17.731	-15.449	-15.449	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.896	-0.957	19.963	-12.752	-12.752	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.768	0.865	22.021	10.821	10.821	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.826	0.900	16.955	14.497	14.497	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.021	-0.001	18.179	-0.538	-0.538	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.001	-0.013	19.194	-0.289	-0.289	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.744	-0.824	18.140	-12.965	-12.965	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.007	0.005	14.893	-0.242	-0.242	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.008	-0.008	16.352	-0.553	-0.553	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.793	0.850	18.939	12.590	12.590	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.037	-0.020	15.304	0.233	0.233	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.014	0.015	14.528	-0.342	-0.342	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.003	0.015	17.621	0.178	0.178	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.007	-0.004	19.601	0.291	0.291	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.007	0.013	16.749	0.100	0.100	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.022	0.003	19.387	0.115	0.115	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.003	0.008	21.650	0.386	0.386	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.012	0.000	19.823	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.004	0.002	21.207	0.232	0.232	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.011	0.009	23.286	0.310	0.310	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.867	-0.929	26.556	-10.040	-10.040	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.049	-0.023	23.083	0.348	0.348	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.044	0.019	26.727	0.260	0.260	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.003	-0.010	28.330	0.346	0.346	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.850	0.923	30.196	10.395	10.395	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.021	0.010	28.906	0.281	0.281	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.042	-0.022	31.049	0.302	0.302	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.804	0.886	33.484	9.145	9.145	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.836	-0.885	33.887	-8.972	-8.972	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.006	0.003	35.912	0.079	0.079	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.009	0.011	32.015	0.041	0.041	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.715	0.805	30.311	10.267	10.267	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.012	0.001	25.661	-0.285	-0.285	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.001	-0.006	24.700	0.212	0.212	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.036	-0.035	22.715	-0.816	-0.816	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.009	0.012	18.498	0.331	0.331	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.041	0.023	17.981	-0.965	-0.965	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.064	0.024	16.697	0.784	0.784	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.046	0.022	18.658	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.010	-0.027	18.844	0.798	0.798	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.011	-0.013	16.727	0.173	0.173	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.026	0.027	19.103	0.317	0.317	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.838	0.912	21.700	13.544	13.544	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.036	-0.005	20.416	0.536	0.536	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.040	0.016	22.821	0.359	0.359	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.002	-0.012	24.147	0.449	0.449	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.025	0.009	26.851	0.412	0.412	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.700	-0.803	26.847	-10.735	-10.735	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.028	0.012	28.320	0.350	0.350	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.101	-0.058	30.088	0.449	0.449	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.876	-0.954	30.570	-9.819	-9.819	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.038	-0.002	31.368	0.272	0.272	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.025	-0.006	34.341	0.258	0.258	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.027	-0.015	36.628	0.255	0.255	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.023	-0.033	36.023	0.299	0.299	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.040	-0.001	33.549	0.120	0.120	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.063	0.044	38.867	0.056	0.056	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.083	-0.028	35.462	0.108	0.108	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.030	-0.005	38.252	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	92	HIS	0	0.061	0.017	35.547	-0.375	-0.375	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.019	0.014	33.921	-0.260	-0.260	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.917	0.964	33.839	8.540	8.540	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.025	-0.004	29.243	-0.210	-0.210	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.009	0.011	28.255	0.193	0.193	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.025	0.013	25.787	-0.412	-0.412	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.029	-0.017	23.651	0.351	0.351	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.026	-0.027	22.281	-0.572	-0.572	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.035	0.038	20.078	0.464	0.464	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.030	0.000	22.216	0.079	0.079	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.002	0.011	25.463	0.528	0.528	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.037	-0.010	27.757	-0.127	-0.127	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.007	0.011	30.430	0.090	0.090	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.030	0.024	24.680	0.053	0.053	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.008	-0.001	25.991	-0.383	-0.383	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.025	0.002	28.170	0.037	0.037	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.930	0.959	28.231	10.125	10.125	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.010	0.000	23.225	-0.210	-0.210	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.004	-0.009	23.281	0.437	0.437	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.833	-0.933	18.713	-15.219	-15.219	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.016	0.015	18.893	-0.766	-0.766	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.010	-0.001	20.089	-0.075	-0.075	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.879	-0.949	13.573	-21.831	-21.831	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.892	-0.965	14.205	-22.061	-22.061	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.835	-0.891	15.954	-15.350	-15.350	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.009	-0.013	14.366	0.198	0.198	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.045	-0.052	17.076	0.626	0.626	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.019	-0.006	20.599	0.689	0.689	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.016	19.195	0.442	0.442	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.852	-0.901	20.250	-13.210	-13.210	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.894	0.957	22.284	12.961	12.961	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.755	-0.867	23.898	-12.461	-12.461	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.031	-0.012	21.695	0.375	0.375	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.809	0.882	25.479	12.336	12.336	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.889	-0.946	28.242	-10.218	-10.218	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.034	-0.008	27.372	0.370	0.370	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.078	-0.035	30.482	0.422	0.422	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.051	-0.005	24.509	0.142	0.142	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.004	-0.024	28.815	0.203	0.203	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.055	0.010	27.931	-0.291	-0.291	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.019	-0.010	28.726	-0.230	-0.230	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.754	-0.820	28.071	-10.316	-10.316	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.048	-0.006	22.822	-0.198	-0.198	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.003	0.009	20.339	0.107	0.107	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.008	-0.015	20.052	-0.551	-0.551	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.041	0.020	16.728	0.325	0.325	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.032	-0.025	16.173	-0.956	-0.956	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.024	-0.010	12.379	0.311	0.311	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.028	0.028	11.898	-1.578	-1.578	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.053	0.018	8.533	-1.834	-1.834	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.051	0.013	7.121	-4.439	-4.439	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.871	0.938	5.994	27.538	27.538	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.026	-0.016	7.942	-0.193	-0.193	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.020	0.007	11.362	0.498	0.498	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.054	-0.031	12.928	0.120	0.120	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.005	-0.002	13.648	0.761	0.761	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.008	0.000	8.911	0.126	0.126	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.007	-0.001	13.279	0.617	0.617	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.000	0.008	16.566	0.786	0.786	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.017	-0.009	14.214	0.702	0.702	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.840	0.906	11.298	24.280	24.280	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.018	0.010	17.591	0.751	0.751	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.063	0.019	20.468	0.666	0.666	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.860	0.922	16.934	17.789	17.789	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.094	-0.058	20.678	0.695	0.695	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.042	-0.006	22.665	0.573	0.573	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.006	-0.004	24.211	0.537	0.537	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.070	-0.004	23.524	0.218	0.218	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.007	-0.001	23.195	-0.680	-0.680	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.023	0.000	18.845	-0.348	-0.348	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.025	-0.011	18.559	-0.214	-0.214	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.020	0.013	13.560	-0.046	-0.046	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.005	0.000	15.384	0.057	0.057	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.037	-0.025	10.057	0.580	0.580	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.026	-0.015	11.031	1.390	1.390	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.061	0.003	5.498	-5.183	-5.183	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.013	0.004	7.347	2.548	2.548	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.040	-0.016	9.765	2.446	2.446	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.005	-0.005	8.454	0.755	0.755	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.813	-0.885	11.423	-22.968	-22.968	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.031	0.010	13.764	1.820	1.820	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.027	-0.008	16.251	-0.314	-0.314	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.023	-0.013	17.620	0.187	0.187	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.015	0.015	12.395	-0.360	-0.360	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.001	-0.011	14.534	0.783	0.783	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.012	-0.003	10.310	-0.327	-0.327	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.017	0.021	11.838	-0.261	-0.261	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.008	-0.004	8.301	-0.393	-0.393	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.003	0.000	11.106	0.855	0.855	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.025	0.028	10.978	0.961	0.961	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.008	0.014	11.012	0.120	0.120	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.714	-0.848	12.802	-15.900	-15.900	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.023	0.016	15.783	0.062	0.062	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.019	0.030	18.805	0.435	0.435	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.046	-0.003	13.215	-0.331	-0.331	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.086	0.059	12.713	0.449	0.449	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.059	-0.011	13.728	0.255	0.255	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.013	-0.036	12.205	0.943	0.943	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.908	0.949	15.500	13.245	13.245	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.014	0.011	18.533	0.602	0.602	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.815	0.899	15.256	17.184	17.184	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.031	-0.054	14.355	-0.358	-0.358	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.001	0.005	16.411	0.029	0.029	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.021	-0.013	19.258	0.675	0.675	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.016	-0.005	17.151	0.429	0.429	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.009	0.014	15.527	0.822	0.822	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.921	0.956	19.620	11.451	11.451	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.021	-0.003	21.768	0.490	0.490	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.035	0.004	18.555	0.349	0.349	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.025	-0.005	22.011	0.329	0.329	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.021	0.015	24.409	0.360	0.360	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.046	-0.006	23.560	0.358	0.358	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.012	-0.003	22.127	0.249	0.249	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.024	-0.024	26.313	0.429	0.429	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.021	-0.027	29.683	0.476	0.476	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.005	0.007	29.419	0.319	0.319	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.014	-0.001	29.478	0.296	0.296	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.016	-0.006	31.262	0.424	0.424	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.022	-0.008	33.936	0.339	0.339	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.852	0.921	30.990	10.109	10.109	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.046	0.002	33.777	0.203	0.203	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.018	0.021	37.255	0.182	0.182	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.771	0.890	37.704	8.112	8.112	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.027	-0.010	37.255	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.020	0.012	40.308	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.024	-0.013	42.625	0.122	0.122	0.000	0.000	0.000	0.000
222	A	222	ASN	0	0.007	0.002	39.260	-0.067	-0.067	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.024	0.017	40.459	-0.091	-0.091	0.000	0.000	0.000	0.000
224	A	224	MET	0	0.023	0.021	38.506	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.021	-0.006	41.950	0.105	0.105	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.781	-0.883	41.422	-7.362	-7.362	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.013	-0.005	42.186	-0.119	-0.119	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.913	0.953	42.328	7.053	7.053	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.046	-0.034	44.046	-0.052	-0.052	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.031	0.015	44.254	0.098	0.098	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.004	-0.002	43.496	0.105	0.105	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.096	0.040	47.682	-0.021	-0.021	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.968	0.989	41.200	7.544	7.544	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.028	-0.014	41.923	-0.036	-0.036	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.061	0.036	46.038	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.782	-0.855	49.612	-6.219	-6.219	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.888	0.939	40.386	7.578	7.578	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.040	0.022	47.572	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	CYS	0	-0.020	-0.017	48.972	0.083	0.083	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.839	0.893	46.871	6.572	6.572	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.015	0.003	44.441	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.017	0.011	48.644	0.010	0.010	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.005	0.023	51.836	0.068	0.068	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.952	-0.973	47.497	-6.330	-6.330	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.066	-0.039	48.719	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.049	-0.053	50.417	0.068	0.068	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.003	0.013	54.269	0.085	0.085	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.004	0.016	56.116	0.114	0.114	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.005	-0.004	57.685	-0.046	-0.046	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.850	0.876	53.415	5.766	5.766	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.016	0.011	58.176	-0.047	-0.047	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.879	-0.940	60.185	-5.229	-5.229	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.028	0.009	55.094	-0.041	-0.041	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.862	-0.924	56.458	-5.641	-5.641	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.009	0.000	57.782	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.037	0.030	57.098	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.017	-0.015	51.697	-0.065	-0.065	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.120	-0.064	54.917	-0.048	-0.048	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.023	0.016	57.479	0.016	0.016	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.044	-0.041	52.752	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.935	-0.974	52.056	-6.043	-6.043	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.054	-0.035	50.156	-0.152	-0.152	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.866	-0.910	47.121	-7.006	-7.006	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.027	0.015	47.356	0.132	0.132	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.810	0.909	43.250	7.447	7.447	0.000	0.000	0.000	0.000
266	A	266	PRO	0	-0.002	-0.006	49.003	0.083	0.083	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.074	0.027	52.482	0.119	0.119	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.007	-0.005	49.026	0.088	0.088	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.020	-0.008	51.483	0.087	0.087	0.000	0.000	0.000	0.000
270	A	270	MET	0	-0.061	-0.019	54.673	0.049	0.049	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.003	0.007	56.168	0.088	0.088	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.024	-0.011	53.537	0.080	0.080	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.813	0.908	55.012	5.784	5.784	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.022	0.034	59.251	0.072	0.072	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.084	-0.025	57.682	0.064	0.064	0.000	0.000	0.000	0.000
276	A	276	SER	0	0.023	-0.022	60.405	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.067	0.016	55.911	-0.104	-0.104	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.876	-0.924	56.411	-5.516	-5.516	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.003	-0.005	56.973	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.010	0.019	54.591	-0.085	-0.085	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.902	0.949	52.240	5.907	5.907	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.004	0.005	52.286	-0.124	-0.124	0.000	0.000	0.000	0.000
283	A	283	ASN	0	0.009	0.003	53.278	-0.045	-0.045	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.018	0.001	47.872	-0.115	-0.115	0.000	0.000	0.000	0.000
285	A	285	GLN	0	-0.047	-0.018	48.483	-0.092	-0.092	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.002	0.001	49.058	-0.182	-0.182	0.000	0.000	0.000	0.000
287	A	287	HIS	0	0.009	0.022	47.913	-0.144	-0.144	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.033	-0.015	41.549	-0.134	-0.134	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.018	0.010	43.649	-0.191	-0.191	0.000	0.000	0.000	0.000
290	A	290	TYR	0	-0.061	-0.055	38.326	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.027	0.008	44.699	0.109	0.109	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.930	0.944	42.516	7.226	7.226	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.000	0.019	46.790	0.058	0.058	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.001	0.008	48.544	0.106	0.106	0.000	0.000	0.000	0.000
295	A	295	LEU	-1	-0.926	-0.947	49.459	-5.836	-5.836	0.000	0.000	0.000	0.000

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