FMO DATABASE

FMODB ID: 7ZJGK

Calculation Name: 2ODF-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ODF

Chain ID: A

ChEMBL ID:

UniProt ID: A9CI91

Base Structure: X-ray

Registration Date: 2025-10-12

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3227685.399822
FMO2-HF: Nuclear repulsion	3131648.74232
FMO2-HF: Total energy	-96036.657502
FMO2-MP2: Total energy	-96318.946646

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:6:ARG)

Summations of interaction energy for fragment #1(A:6:ARG)

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.
-287.388	-280.125	2.586	-4.257	-5.593	-0.033

Interaction energy analysis for fragmet #1(A:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.806 / q_NPA : 1.893

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	8	PHE	0	0.039	0.037	2.040	3.081	6.936	2.361	-2.396	-3.820	-0.015
4	A	9	THR	0	-0.060	-0.052	2.917	-24.737	-21.610	0.227	-1.833	-1.521	-0.018
5	A	10	GLU	-1	-0.916	-0.974	4.633	-68.998	-68.822	-0.001	-0.011	-0.165	0.000
9	A	14	LYS	1	0.920	0.958	4.325	43.124	43.229	-0.001	-0.017	-0.087	0.000
6	A	11	ALA	0	-0.017	-0.009	6.096	3.129	3.129	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.756	-0.838	6.023	-71.667	-71.667	0.000	0.000	0.000	0.000
8	A	13	GLY	0	0.035	0.031	5.612	5.613	5.613	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.037	0.015	6.206	5.462	5.462	0.000	0.000	0.000	0.000
11	A	16	VAL	0	-0.017	0.009	7.980	3.357	3.357	0.000	0.000	0.000	0.000
12	A	17	GLY	0	-0.012	0.006	11.017	-1.372	-1.372	0.000	0.000	0.000	0.000
13	A	18	VAL	0	-0.030	-0.026	13.338	0.940	0.940	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.758	-0.819	16.121	-29.794	-29.794	0.000	0.000	0.000	0.000
15	A	20	ASN	0	0.027	0.002	19.086	0.505	0.505	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.033	0.022	18.841	0.623	0.623	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.015	-0.006	20.943	0.321	0.321	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.012	0.019	24.184	0.938	0.938	0.000	0.000	0.000	0.000
19	A	24	LYS	1	0.968	0.965	26.566	17.667	17.667	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.041	0.039	29.698	0.405	0.405	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.840	-0.927	29.299	-18.118	-18.118	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.044	-0.014	27.682	-0.409	-0.409	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.040	-0.017	21.489	-0.585	-0.585	0.000	0.000	0.000	0.000
24	A	29	LEU	0	0.004	0.011	23.877	0.109	0.109	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.010	-0.012	19.706	-1.359	-1.359	0.000	0.000	0.000	0.000
26	A	31	CYS	0	-0.035	-0.019	19.600	0.629	0.629	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.762	-0.878	17.557	-28.594	-28.594	0.000	0.000	0.000	0.000
28	A	33	HIS	1	0.745	0.834	17.233	25.729	25.729	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.052	0.026	16.850	0.647	0.647	0.000	0.000	0.000	0.000
30	A	35	SER	0	-0.034	-0.026	13.576	0.894	0.894	0.000	0.000	0.000	0.000
31	A	36	ALA	0	0.045	0.030	16.379	-0.444	-0.444	0.000	0.000	0.000	0.000
32	A	37	THR	0	-0.030	-0.016	11.402	-0.262	-0.262	0.000	0.000	0.000	0.000
33	A	38	ILE	0	0.038	0.013	12.592	-1.876	-1.876	0.000	0.000	0.000	0.000
34	A	39	PRO	0	-0.038	-0.007	7.342	-1.057	-1.057	0.000	0.000	0.000	0.000
35	A	40	GLN	0	0.019	-0.011	7.513	-0.902	-0.902	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.755	0.875	5.531	72.635	72.635	0.000	0.000	0.000	0.000
37	A	42	TYR	0	-0.036	-0.055	7.602	0.236	0.236	0.000	0.000	0.000	0.000
38	A	43	GLY	0	-0.013	0.003	11.249	3.955	3.955	0.000	0.000	0.000	0.000
39	A	44	THR	0	0.018	0.004	13.409	-0.459	-0.459	0.000	0.000	0.000	0.000
40	A	45	LEU	0	0.019	0.007	14.247	1.227	1.227	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.005	0.009	16.634	1.295	1.295	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.021	0.001	19.551	1.714	1.714	0.000	0.000	0.000	0.000
43	A	48	SER	0	0.015	-0.003	21.513	-0.538	-0.538	0.000	0.000	0.000	0.000
44	A	49	ALA	0	0.042	0.002	22.970	-0.692	-0.692	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.877	-0.920	23.985	-22.337	-22.337	0.000	0.000	0.000	0.000
46	A	51	VAL	0	-0.021	-0.006	23.379	-0.113	-0.113	0.000	0.000	0.000	0.000
47	A	52	LEU	0	-0.023	-0.007	18.387	-0.584	-0.584	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.040	-0.027	20.584	-0.617	-0.617	0.000	0.000	0.000	0.000
49	A	54	SER	0	-0.040	-0.020	23.206	0.803	0.803	0.000	0.000	0.000	0.000
50	A	55	HIS	0	-0.014	-0.040	23.308	-1.100	-1.100	0.000	0.000	0.000	0.000
51	A	56	ALA	0	-0.024	0.003	23.302	-0.255	-0.255	0.000	0.000	0.000	0.000
52	A	57	ALA	0	-0.002	0.002	18.828	-1.165	-1.165	0.000	0.000	0.000	0.000
53	A	58	TRP	0	-0.017	-0.008	18.295	-2.202	-2.202	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.704	-0.833	20.308	-24.499	-24.499	0.000	0.000	0.000	0.000
55	A	60	PRO	0	-0.018	-0.007	23.182	-0.158	-0.158	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.068	0.045	24.572	0.728	0.728	0.000	0.000	0.000	0.000
57	A	62	ALA	0	-0.002	0.008	22.889	0.193	0.193	0.000	0.000	0.000	0.000
58	A	63	LEU	0	0.010	-0.010	18.078	0.175	0.175	0.000	0.000	0.000	0.000
59	A	64	ALA	0	-0.018	0.004	22.044	0.015	0.015	0.000	0.000	0.000	0.000
60	A	65	VAL	0	0.054	0.022	24.934	0.491	0.491	0.000	0.000	0.000	0.000
61	A	66	ALA	0	0.024	0.008	22.979	0.425	0.425	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.798	0.859	17.977	28.473	28.473	0.000	0.000	0.000	0.000
63	A	68	LEU	0	0.050	0.029	24.617	0.567	0.567	0.000	0.000	0.000	0.000
64	A	69	LEU	0	0.003	-0.004	27.634	0.693	0.693	0.000	0.000	0.000	0.000
65	A	70	SER	0	-0.065	-0.045	24.500	0.294	0.294	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.938	-0.986	26.576	-20.474	-20.474	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.894	0.960	28.954	18.303	18.303	0.000	0.000	0.000	0.000
68	A	73	PHE	0	0.008	0.003	29.935	0.515	0.515	0.000	0.000	0.000	0.000
69	A	74	HIS	0	-0.043	-0.010	29.144	-0.248	-0.248	0.000	0.000	0.000	0.000
70	A	75	ALA	0	0.027	0.029	27.027	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.034	0.000	20.913	-0.329	-0.329	0.000	0.000	0.000	0.000
72	A	77	LEU	0	0.035	0.028	19.790	0.292	0.292	0.000	0.000	0.000	0.000
73	A	78	VAL	0	-0.016	-0.004	16.028	-1.572	-1.572	0.000	0.000	0.000	0.000
74	A	79	TYR	0	-0.043	-0.052	15.249	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.048	0.014	11.017	-4.660	-4.660	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.840	0.894	8.581	51.362	51.362	0.000	0.000	0.000	0.000
77	A	82	PHE	0	-0.053	-0.017	7.468	-1.817	-1.817	0.000	0.000	0.000	0.000
78	A	83	SER	0	0.008	-0.001	11.873	2.004	2.004	0.000	0.000	0.000	0.000
79	A	84	ARG	1	0.862	0.918	14.567	25.236	25.236	0.000	0.000	0.000	0.000
80	A	85	LEU	0	0.001	0.015	17.005	0.554	0.554	0.000	0.000	0.000	0.000
81	A	86	VAL	0	-0.044	-0.012	10.859	-0.540	-0.540	0.000	0.000	0.000	0.000
82	A	87	TYR	0	0.011	-0.031	12.997	-1.472	-1.472	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.766	-0.841	14.806	-28.718	-28.718	0.000	0.000	0.000	0.000
84	A	89	CYS	0	-0.049	-0.012	14.464	-0.287	-0.287	0.000	0.000	0.000	0.000
85	A	90	ASN	0	-0.003	0.003	17.123	0.277	0.277	0.000	0.000	0.000	0.000
86	A	91	ARG	1	0.853	0.934	19.792	25.420	25.420	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.003	0.027	19.250	-1.701	-1.701	0.000	0.000	0.000	0.000
88	A	93	PRO	0	0.053	0.025	16.471	0.324	0.324	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.858	-0.936	18.522	-27.723	-27.723	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.037	-0.017	21.688	1.176	1.176	0.000	0.000	0.000	0.000
91	A	96	PRO	0	0.027	-0.006	21.465	-1.221	-1.221	0.000	0.000	0.000	0.000
92	A	97	SER	0	-0.012	-0.016	22.141	-0.443	-0.443	0.000	0.000	0.000	0.000
93	A	98	ALA	0	-0.001	0.013	18.118	-0.397	-0.397	0.000	0.000	0.000	0.000
94	A	99	MET	0	-0.061	-0.017	14.292	-2.588	-2.588	0.000	0.000	0.000	0.000
95	A	100	PRO	0	0.014	0.038	18.004	0.779	0.779	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.061	0.019	20.973	-0.582	-0.582	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.939	0.970	22.708	21.616	21.616	0.000	0.000	0.000	0.000
98	A	103	SER	0	0.033	0.020	23.852	-0.260	-0.260	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.887	-0.949	25.856	-20.456	-20.456	0.000	0.000	0.000	0.000
100	A	105	ILE	0	-0.016	-0.009	29.627	0.279	0.279	0.000	0.000	0.000	0.000
101	A	106	TYR	0	-0.019	-0.006	26.142	0.219	0.219	0.000	0.000	0.000	0.000
102	A	107	ASP	-1	-0.913	-0.963	24.555	-25.321	-25.321	0.000	0.000	0.000	0.000
103	A	108	ILE	0	-0.009	0.001	19.222	-0.297	-0.297	0.000	0.000	0.000	0.000
104	A	109	PRO	0	0.048	0.025	19.950	-1.094	-1.094	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.040	-0.021	16.279	-0.687	-0.687	0.000	0.000	0.000	0.000
106	A	111	ASN	0	-0.064	-0.055	15.688	-4.820	-4.820	0.000	0.000	0.000	0.000
107	A	112	PHE	0	0.002	-0.003	18.187	1.259	1.259	0.000	0.000	0.000	0.000
108	A	113	ASP	-1	-0.975	-0.987	18.754	-27.927	-27.927	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.052	-0.005	14.628	-1.145	-1.145	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.793	-0.896	13.677	-39.498	-39.498	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.908	-0.971	14.916	-32.091	-32.091	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.031	-0.005	10.789	-1.664	-1.664	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.696	-0.802	9.477	-61.601	-61.601	0.000	0.000	0.000	0.000
114	A	119	ARG	1	0.928	0.946	11.040	30.107	30.107	0.000	0.000	0.000	0.000
115	A	120	PHE	0	0.005	0.020	8.802	-1.193	-1.193	0.000	0.000	0.000	0.000
116	A	121	ALA	0	-0.016	-0.014	6.624	-2.827	-2.827	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.798	0.862	7.749	38.654	38.654	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.012	-0.020	10.093	0.537	0.537	0.000	0.000	0.000	0.000
119	A	124	SER	0	-0.038	-0.017	7.941	0.570	0.570	0.000	0.000	0.000	0.000
120	A	125	ALA	0	-0.040	-0.013	5.601	-2.671	-2.671	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.050	-0.032	6.939	-1.367	-1.367	0.000	0.000	0.000	0.000
122	A	127	TYR	0	0.042	0.028	10.095	2.769	2.769	0.000	0.000	0.000	0.000
123	A	128	VAL	0	0.022	0.014	11.865	1.908	1.908	0.000	0.000	0.000	0.000
124	A	129	PRO	0	0.006	-0.001	8.537	1.783	1.783	0.000	0.000	0.000	0.000
125	A	130	PHE	0	-0.018	-0.011	11.634	1.005	1.005	0.000	0.000	0.000	0.000
126	A	131	HIS	1	0.815	0.884	13.803	33.106	33.106	0.000	0.000	0.000	0.000
127	A	132	ASP	-1	-0.849	-0.908	14.073	-35.924	-35.924	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.919	0.967	12.613	38.015	38.015	0.000	0.000	0.000	0.000
129	A	134	VAL	0	-0.006	-0.006	15.878	1.389	1.389	0.000	0.000	0.000	0.000
130	A	135	SER	0	0.006	-0.010	19.115	1.765	1.765	0.000	0.000	0.000	0.000
131	A	136	GLU	-1	-0.966	-0.979	15.901	-32.989	-32.989	0.000	0.000	0.000	0.000
132	A	137	ILE	0	-0.017	-0.015	17.732	1.032	1.032	0.000	0.000	0.000	0.000
133	A	138	ILE	0	0.008	0.010	21.222	1.050	1.050	0.000	0.000	0.000	0.000
134	A	139	ALA	0	0.040	0.018	23.230	1.013	1.013	0.000	0.000	0.000	0.000
135	A	140	GLU	-1	-0.974	-0.982	22.312	-24.609	-24.609	0.000	0.000	0.000	0.000
136	A	141	ARG	1	0.853	0.911	23.522	24.052	24.052	0.000	0.000	0.000	0.000
137	A	142	GLN	0	0.047	0.014	27.135	0.280	0.280	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.028	-0.003	27.400	0.733	0.733	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.075	-0.037	28.755	0.573	0.573	0.000	0.000	0.000	0.000
140	A	145	GLY	0	-0.017	-0.007	30.508	0.485	0.485	0.000	0.000	0.000	0.000
141	A	146	ARG	1	0.768	0.882	27.809	20.531	20.531	0.000	0.000	0.000	0.000
142	A	147	LYS	1	0.896	0.966	31.699	16.226	16.226	0.000	0.000	0.000	0.000
143	A	148	VAL	0	-0.005	-0.013	27.040	-0.457	-0.457	0.000	0.000	0.000	0.000
144	A	149	VAL	0	-0.009	-0.001	29.538	0.415	0.415	0.000	0.000	0.000	0.000
145	A	150	VAL	0	-0.014	-0.003	25.088	-0.643	-0.643	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.027	0.003	26.466	0.516	0.516	0.000	0.000	0.000	0.000
147	A	152	THR	0	-0.028	-0.008	23.490	-0.550	-0.550	0.000	0.000	0.000	0.000
148	A	153	ILE	0	-0.014	-0.004	23.998	0.867	0.867	0.000	0.000	0.000	0.000
149	A	154	HIS	0	-0.037	-0.021	22.506	-1.338	-1.338	0.000	0.000	0.000	0.000
150	A	155	SER	0	-0.052	-0.040	25.598	0.582	0.582	0.000	0.000	0.000	0.000
151	A	156	PHE	0	0.016	0.018	26.793	-0.550	-0.550	0.000	0.000	0.000	0.000
152	A	157	THR	0	-0.011	0.002	29.498	0.547	0.547	0.000	0.000	0.000	0.000
153	A	158	PRO	0	0.080	0.024	30.981	0.378	0.378	0.000	0.000	0.000	0.000
154	A	159	VAL	0	-0.039	-0.013	34.263	0.636	0.636	0.000	0.000	0.000	0.000
155	A	160	TYR	0	0.009	0.002	30.477	-0.461	-0.461	0.000	0.000	0.000	0.000
156	A	161	HIS	0	0.020	0.009	32.544	0.700	0.700	0.000	0.000	0.000	0.000
157	A	162	GLY	0	0.001	0.006	36.824	0.454	0.454	0.000	0.000	0.000	0.000
158	A	163	ARG	1	0.872	0.935	38.710	15.635	15.635	0.000	0.000	0.000	0.000
159	A	164	PHE	0	0.050	0.026	38.347	-0.473	-0.473	0.000	0.000	0.000	0.000
160	A	165	ARG	1	0.828	0.913	31.326	18.890	18.890	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.893	-0.956	38.552	-14.084	-14.084	0.000	0.000	0.000	0.000
162	A	167	VAL	0	-0.026	0.003	36.521	0.150	0.150	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.833	-0.913	36.688	-15.536	-15.536	0.000	0.000	0.000	0.000
164	A	169	ILE	0	-0.013	-0.016	34.242	-0.549	-0.549	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.047	0.027	33.778	0.515	0.515	0.000	0.000	0.000	0.000
166	A	171	ILE	0	-0.038	-0.014	33.092	-0.577	-0.577	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.008	-0.005	30.266	0.385	0.385	0.000	0.000	0.000	0.000
168	A	173	HIS	0	0.002	-0.006	32.459	0.107	0.107	0.000	0.000	0.000	0.000
169	A	174	ASP	-1	-0.738	-0.846	31.309	-19.266	-19.266	0.000	0.000	0.000	0.000
170	A	175	ASN	0	-0.048	-0.030	33.452	0.474	0.474	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.783	-0.850	34.351	-16.568	-16.568	0.000	0.000	0.000	0.000
172	A	177	SER	0	-0.029	-0.043	35.445	-0.378	-0.378	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.816	0.872	35.386	16.773	16.773	0.000	0.000	0.000	0.000
174	A	179	LEU	0	0.032	0.012	33.121	0.275	0.275	0.000	0.000	0.000	0.000
175	A	180	ALA	0	0.035	0.010	35.699	0.096	0.096	0.000	0.000	0.000	0.000
176	A	181	ASP	-1	-0.773	-0.855	37.283	-14.718	-14.718	0.000	0.000	0.000	0.000
177	A	182	ALA	0	0.011	0.017	39.907	0.307	0.307	0.000	0.000	0.000	0.000
178	A	183	MET	0	-0.030	-0.019	34.334	0.001	0.001	0.000	0.000	0.000	0.000
179	A	184	LEU	0	-0.043	-0.023	39.259	0.123	0.123	0.000	0.000	0.000	0.000
180	A	185	ALA	0	-0.022	-0.010	41.587	0.274	0.274	0.000	0.000	0.000	0.000
181	A	186	GLY	0	-0.014	-0.008	42.691	0.286	0.286	0.000	0.000	0.000	0.000
182	A	187	ALA	0	-0.028	-0.019	40.960	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.931	-0.967	43.086	-12.348	-12.348	0.000	0.000	0.000	0.000
184	A	189	GLY	0	-0.013	0.001	46.802	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	190	ALA	0	-0.067	-0.022	42.773	0.005	0.005	0.000	0.000	0.000	0.000
186	A	191	SER	0	-0.046	-0.031	43.907	0.018	0.018	0.000	0.000	0.000	0.000
187	A	192	LEU	0	-0.003	0.012	37.918	-0.069	-0.069	0.000	0.000	0.000	0.000
188	A	193	THR	0	-0.013	-0.020	40.834	0.284	0.284	0.000	0.000	0.000	0.000
189	A	194	VAL	0	-0.005	0.004	38.114	-0.452	-0.452	0.000	0.000	0.000	0.000
190	A	195	ARG	1	0.886	0.948	38.452	14.899	14.899	0.000	0.000	0.000	0.000
191	A	196	ARG	1	0.844	0.896	37.747	14.807	14.807	0.000	0.000	0.000	0.000
192	A	197	ASN	0	-0.048	-0.035	34.854	-0.226	-0.226	0.000	0.000	0.000	0.000
193	A	198	ASP	-1	-0.816	-0.896	35.808	-15.953	-15.953	0.000	0.000	0.000	0.000
194	A	199	PRO	0	-0.050	-0.027	32.503	-0.082	-0.082	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.046	-0.016	29.919	-0.259	-0.259	0.000	0.000	0.000	0.000
196	A	201	GLY	0	0.090	0.025	32.946	0.205	0.205	0.000	0.000	0.000	0.000
197	A	202	PRO	0	-0.026	-0.021	31.578	-0.592	-0.592	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.977	-0.976	32.186	-16.746	-16.746	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.827	-0.905	30.775	-18.943	-18.943	0.000	0.000	0.000	0.000
200	A	205	GLY	0	-0.028	-0.017	28.317	-0.870	-0.870	0.000	0.000	0.000	0.000
201	A	206	VAL	0	-0.023	-0.009	26.295	-1.063	-1.063	0.000	0.000	0.000	0.000
202	A	207	THR	0	0.030	-0.002	26.598	-0.565	-0.565	0.000	0.000	0.000	0.000
203	A	208	HIS	0	-0.017	-0.004	20.769	1.055	1.055	0.000	0.000	0.000	0.000
204	A	209	THR	0	0.014	-0.043	21.454	-0.601	-0.601	0.000	0.000	0.000	0.000
205	A	210	LEU	0	-0.001	0.007	23.452	-0.083	-0.083	0.000	0.000	0.000	0.000
206	A	211	ARG	1	0.822	0.888	26.815	20.544	20.544	0.000	0.000	0.000	0.000
207	A	212	LEU	0	-0.048	-0.016	20.574	0.099	0.099	0.000	0.000	0.000	0.000
208	A	213	HIS	0	0.018	0.023	20.405	-1.338	-1.338	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.021	0.015	25.206	0.272	0.272	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.038	-0.016	28.747	0.508	0.508	0.000	0.000	0.000	0.000
211	A	216	PRO	0	-0.049	-0.018	27.120	0.644	0.644	0.000	0.000	0.000	0.000
212	A	217	ASP	-1	-0.883	-0.931	27.986	-20.623	-20.623	0.000	0.000	0.000	0.000
213	A	218	GLY	0	-0.021	-0.004	31.142	0.466	0.466	0.000	0.000	0.000	0.000
214	A	219	LEU	0	-0.017	0.008	28.180	0.537	0.537	0.000	0.000	0.000	0.000
215	A	220	LEU	0	0.019	0.018	32.228	0.023	0.023	0.000	0.000	0.000	0.000
216	A	221	ASN	0	-0.055	-0.047	29.662	-0.873	-0.873	0.000	0.000	0.000	0.000
217	A	222	VAL	0	0.018	0.007	30.168	0.640	0.640	0.000	0.000	0.000	0.000
218	A	223	MET	0	-0.038	-0.003	26.359	-0.739	-0.739	0.000	0.000	0.000	0.000
219	A	224	ILE	0	-0.006	-0.006	28.569	0.710	0.710	0.000	0.000	0.000	0.000
220	A	225	GLU	-1	-0.844	-0.932	28.511	-21.950	-21.950	0.000	0.000	0.000	0.000
221	A	226	ILE	0	0.002	-0.010	29.102	0.725	0.725	0.000	0.000	0.000	0.000
222	A	227	ARG	1	0.775	0.891	30.563	15.786	15.786	0.000	0.000	0.000	0.000
223	A	228	ASN	0	0.012	-0.018	27.997	0.661	0.661	0.000	0.000	0.000	0.000
224	A	229	ASP	-1	-0.794	-0.884	30.747	-17.425	-17.425	0.000	0.000	0.000	0.000
225	A	230	LEU	0	-0.039	-0.012	33.790	0.278	0.278	0.000	0.000	0.000	0.000
226	A	231	ILE	0	-0.046	-0.025	28.076	0.051	0.051	0.000	0.000	0.000	0.000
227	A	232	ALA	0	0.038	0.034	29.495	-0.888	-0.888	0.000	0.000	0.000	0.000
228	A	233	ASN	0	-0.081	-0.044	29.965	-0.334	-0.334	0.000	0.000	0.000	0.000
229	A	234	GLU	-1	-0.845	-0.934	28.939	-20.129	-20.129	0.000	0.000	0.000	0.000
230	A	235	GLY	0	-0.035	-0.011	31.237	0.204	0.204	0.000	0.000	0.000	0.000
231	A	236	GLU	-1	-0.824	-0.911	33.475	-17.350	-17.350	0.000	0.000	0.000	0.000
232	A	237	GLN	0	-0.040	-0.035	27.945	-0.126	-0.126	0.000	0.000	0.000	0.000
233	A	238	ALA	0	-0.012	-0.005	31.419	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	239	ALA	0	-0.027	-0.004	33.372	0.305	0.305	0.000	0.000	0.000	0.000
235	A	240	ILE	0	0.017	0.012	32.489	0.250	0.250	0.000	0.000	0.000	0.000
236	A	241	ALA	0	0.011	-0.003	30.714	0.034	0.034	0.000	0.000	0.000	0.000
237	A	242	GLY	0	-0.034	-0.018	32.591	0.074	0.074	0.000	0.000	0.000	0.000
238	A	243	PHE	0	0.022	0.006	36.116	0.189	0.189	0.000	0.000	0.000	0.000
239	A	244	LEU	0	0.027	-0.001	31.436	0.181	0.181	0.000	0.000	0.000	0.000
240	A	245	HIS	0	-0.063	-0.027	33.925	0.183	0.183	0.000	0.000	0.000	0.000
241	A	246	GLU	-1	-0.906	-0.956	35.311	-14.463	-14.463	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.045	-0.009	37.153	0.148	0.148	0.000	0.000	0.000	0.000
243	A	248	MET	0	0.010	-0.009	30.586	0.023	0.023	0.000	0.000	0.000	0.000
244	A	249	GLY	0	0.022	0.013	36.344	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	250	LYS	1	0.964	0.989	37.667	13.865	13.865	0.000	0.000	0.000	0.000
246	A	251	ALA	0	-0.001	0.017	38.163	0.243	0.243	0.000	0.000	0.000	0.000
247	A	252	LEU	0	-0.043	-0.038	33.742	0.051	0.051	0.000	0.000	0.000	0.000
248	A	253	SER	0	-0.003	-0.015	38.398	0.165	0.165	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.019	-0.016	41.469	0.370	0.370	0.000	0.000	0.000	0.000
250	A	255	ILE	0	-0.104	-0.049	38.639	0.107	0.107	0.000	0.000	0.000	0.000
251	A	256	GLU	-1	-1.002	-1.002	39.456	-15.316	-15.316	0.000	0.000	0.000	0.000
252	A	257	GLU	-2	-1.940	-1.945	42.645	-25.819	-25.819	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ARG)