FMO DATABASE

FMODB ID: 9LVK2

Calculation Name: 1RY6-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1RY6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8I4Y0

Base Structure: X-ray

Registration Date: 2025-10-03

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	319
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4978575.834945
FMO2-HF: Nuclear repulsion	4850498.62737
FMO2-HF: Total energy	-128077.207575
FMO2-MP2: Total energy	-128447.372741

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.
-86.538	-83.643	27.211	-16.532	-13.581	-0.171

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 : 0.747 / q_NPA : 0.863

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	LYS	1	0.922	0.972	2.936	29.048	31.722	0.424	-1.210	-1.889	-0.010
4	A	4	VAL	0	0.012	-0.006	4.593	1.939	2.010	-0.001	-0.014	-0.056	0.000
55	A	55	ASP	-1	-0.757	-0.864	5.111	-34.237	-34.186	-0.001	-0.001	-0.050	0.000
263	A	274	MET	0	-0.114	-0.022	2.063	-18.861	-29.413	21.831	-7.351	-3.928	-0.064
264	A	275	ASP	-1	-0.833	-0.935	2.323	-94.479	-89.857	2.530	-4.052	-3.101	-0.049
265	A	276	SER	0	-0.050	-0.019	4.457	5.380	5.432	-0.001	-0.015	-0.037	0.000
285	A	296	PHE	0	0.012	-0.001	4.754	-8.832	-8.826	-0.001	-0.003	-0.001	0.000
287	A	298	GLY	0	0.041	0.031	3.138	4.347	4.583	0.027	-0.089	-0.174	-0.001
288	A	299	LYS	1	0.869	0.933	2.438	11.868	14.324	1.083	-1.779	-1.761	-0.023
289	A	300	SER	0	-0.050	-0.019	4.119	7.846	8.038	-0.001	-0.034	-0.158	0.000
290	A	301	LYS	1	0.885	0.934	2.262	7.627	9.981	1.274	-1.787	-1.842	-0.025
291	A	302	SER	0	-0.017	-0.008	3.852	9.883	10.250	-0.001	-0.087	-0.279	0.000
292	A	303	ILE	0	0.008	0.003	5.133	-2.821	-2.847	-0.001	-0.020	0.047	0.000
318	A	329	LYS	1	0.817	0.910	3.151	38.261	38.653	0.049	-0.090	-0.352	0.001
5	A	5	VAL	0	-0.027	-0.016	7.953	1.416	1.416	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.017	0.012	10.586	0.252	0.252	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.797	0.876	14.349	14.514	14.514	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.782	0.889	17.519	11.372	11.372	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.765	0.858	20.997	11.127	11.127	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.083	0.030	23.985	0.163	0.163	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.026	-0.013	27.299	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.005	-0.026	30.504	0.220	0.220	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.783	-0.901	32.491	-8.485	-8.485	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.026	-0.004	35.820	0.254	0.254	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.748	-0.816	31.000	-9.911	-9.911	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.911	0.946	32.989	9.080	9.080	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.929	0.964	36.547	7.380	7.380	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.887	0.935	37.572	8.256	8.256	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.886	0.949	38.265	7.786	7.786	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.879	-0.932	33.597	-8.841	-8.841	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.022	-0.021	33.226	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.804	-0.889	27.369	-10.869	-10.869	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.024	-0.012	26.929	0.227	0.227	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.013	0.001	22.012	-0.282	-0.282	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.012	0.019	24.585	0.212	0.212	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.027	-0.001	18.781	-0.356	-0.356	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.872	0.949	20.041	12.282	12.282	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.031	-0.001	16.828	-0.282	-0.282	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.064	0.025	12.510	0.068	0.068	0.000	0.000	0.000	0.000
30	A	30	CYS	0	0.011	0.027	11.001	-0.641	-0.641	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.008	0.010	13.583	-0.574	-0.574	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.017	-0.010	16.422	0.552	0.552	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.011	-0.028	19.304	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.013	-0.007	21.334	0.019	0.019	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.775	-0.845	24.405	-10.277	-10.277	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.789	-0.898	28.155	-10.307	-10.307	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.010	-0.007	29.716	0.261	0.261	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.779	0.888	30.058	9.939	9.939	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.037	0.013	34.878	0.259	0.259	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.975	0.976	34.354	8.569	8.569	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.040	0.019	38.844	0.072	0.072	0.000	0.000	0.000	0.000
42	A	42	ASP	0	0.009	0.005	41.820	0.172	0.172	0.000	0.000	0.000	0.000
43	A	43	MET	0	0.011	-0.009	43.690	-0.058	-0.058	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.040	0.017	42.451	0.174	0.174	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.847	0.910	36.654	8.096	8.096	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.007	0.006	33.418	0.041	0.041	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.000	-0.001	30.786	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.840	-0.903	27.931	-10.347	-10.347	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.805	0.870	25.538	10.307	10.307	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.034	-0.027	22.563	-0.462	-0.462	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.869	-0.928	19.119	-12.931	-12.931	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.020	-0.016	16.269	-0.251	-0.251	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.035	0.008	11.992	0.368	0.368	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.037	-0.010	10.242	-0.924	-0.924	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.834	0.909	7.981	18.215	18.215	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.019	0.001	11.022	-0.547	-0.547	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.022	-0.017	13.088	0.232	0.232	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.793	-0.888	17.131	-12.336	-12.336	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.883	-0.953	20.775	-11.482	-11.482	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.067	-0.052	23.563	0.346	0.346	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.037	0.001	18.359	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.773	-0.857	21.724	-12.669	-12.669	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.022	-0.029	20.542	-0.980	-0.980	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.019	0.025	19.849	-0.777	-0.777	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.007	-0.015	18.381	-0.642	-0.642	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.016	-0.001	15.212	-0.830	-0.830	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.034	-0.033	15.017	-1.640	-1.640	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.782	-0.888	15.218	-16.060	-16.060	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.064	-0.044	12.530	-1.048	-1.048	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.119	-0.088	10.603	-1.631	-1.631	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.027	-0.020	10.869	-2.038	-2.038	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.870	0.950	13.565	14.357	14.357	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.013	-0.001	9.938	-0.067	-0.067	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.008	0.008	7.677	-0.917	-0.917	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.014	-0.002	10.917	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.019	0.016	13.659	0.624	0.624	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.786	-0.890	8.301	-30.678	-30.678	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.110	-0.048	11.543	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.023	-0.040	13.161	0.765	0.765	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.976	-0.971	14.580	-16.901	-16.901	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.076	-0.051	10.967	1.145	1.145	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.024	0.034	12.435	-0.959	-0.959	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.080	-0.034	7.692	-2.431	-2.431	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.029	-0.018	8.313	1.953	1.953	0.000	0.000	0.000	0.000
86	A	86	CYS	0	0.004	0.003	7.022	-6.530	-6.530	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.001	-0.006	7.830	1.124	1.124	0.000	0.000	0.000	0.000
88	A	88	CYS	0	0.005	0.015	8.949	-2.229	-2.229	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.018	0.009	8.670	2.360	2.360	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.035	0.023	13.295	-0.150	-0.150	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.023	-0.011	14.683	0.727	0.727	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.083	0.041	16.550	0.383	0.383	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.007	0.014	19.641	0.120	0.120	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.020	-0.058	23.396	-0.287	-0.287	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.022	-0.012	26.177	0.228	0.228	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.036	-0.023	21.858	0.067	0.067	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.050	0.015	23.001	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.855	0.958	19.278	14.956	14.956	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.042	0.006	21.025	-0.168	-0.168	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.014	0.012	23.521	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.027	0.011	17.663	0.099	0.099	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.035	0.001	18.083	-0.494	-0.494	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.011	-0.003	20.992	0.023	0.023	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.042	0.049	24.581	0.445	0.445	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.019	-0.015	26.279	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.050	-0.017	29.680	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.059	0.024	32.597	0.114	0.114	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.043	-0.001	28.337	0.048	0.048	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.009	0.001	30.597	0.117	0.117	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.044	-0.017	31.849	0.274	0.274	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.039	-0.023	31.433	0.252	0.252	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.834	-0.895	32.216	-9.522	-9.522	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.074	-0.043	27.466	-0.311	-0.311	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.009	0.008	25.923	-0.174	-0.174	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.025	0.005	22.956	-0.084	-0.084	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.020	-0.032	15.984	0.071	0.071	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.001	0.000	19.323	-0.343	-0.343	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.038	-0.005	21.015	-0.365	-0.365	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.020	0.013	20.805	0.232	0.232	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.030	0.015	18.110	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.006	0.001	19.766	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.003	-0.008	22.434	0.400	0.400	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.784	-0.851	19.759	-14.527	-14.527	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.025	-0.013	17.319	0.011	0.011	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.007	-0.004	20.662	0.089	0.089	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.047	-0.021	23.728	0.622	0.622	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.018	-0.014	18.954	0.255	0.255	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.005	0.011	22.309	0.068	0.068	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.000	0.004	23.820	0.345	0.345	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.035	-0.006	23.157	0.355	0.355	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.016	-0.007	19.482	0.346	0.346	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.804	-0.888	24.113	-11.212	-11.212	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.869	0.937	26.970	10.924	10.924	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.903	-0.931	30.382	-9.442	-9.442	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.056	-0.022	29.930	-0.115	-0.115	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.005	-0.008	27.883	-0.065	-0.065	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.849	0.909	22.442	12.855	12.855	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.002	-0.001	24.183	0.466	0.466	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.006	0.012	20.124	-0.666	-0.666	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.003	-0.012	21.599	0.854	0.854	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.016	-0.008	20.877	-0.868	-0.868	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.016	-0.003	20.889	0.550	0.550	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.029	-0.011	20.751	-0.871	-0.871	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.008	0.005	17.751	0.511	0.511	0.000	0.000	0.000	0.000
145	A	145	GLU	0	0.012	-0.025	21.892	-0.575	-0.575	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.045	-0.026	18.726	0.080	0.080	0.000	0.000	0.000	0.000
147	A	147	TYR	0	0.018	-0.010	22.866	-0.238	-0.238	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.070	-0.034	25.847	0.039	0.039	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.005	0.014	23.167	0.183	0.183	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.838	0.920	23.950	10.257	10.257	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.023	0.006	21.280	-0.296	-0.296	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.002	-0.007	24.869	0.502	0.502	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.773	-0.887	26.114	-12.099	-12.099	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.065	-0.027	24.191	0.461	0.461	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.011	0.004	25.035	0.110	0.110	0.000	0.000	0.000	0.000
156	A	156	GLN	-1	-0.870	-0.904	28.791	-9.787	-9.787	0.000	0.000	0.000	0.000
157	A	168	LYS	1	0.874	0.924	30.110	10.579	10.579	0.000	0.000	0.000	0.000
158	A	169	LYS	1	0.895	0.948	33.698	8.646	8.646	0.000	0.000	0.000	0.000
159	A	170	GLU	-1	-0.779	-0.873	28.476	-10.920	-10.920	0.000	0.000	0.000	0.000
160	A	171	VAL	0	-0.015	-0.003	26.325	0.292	0.292	0.000	0.000	0.000	0.000
161	A	172	VAL	0	0.019	0.003	25.527	-0.407	-0.407	0.000	0.000	0.000	0.000
162	A	173	VAL	0	0.042	-0.002	19.998	0.158	0.158	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.828	0.916	23.189	10.885	10.885	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.854	-0.922	25.583	-10.479	-10.479	0.000	0.000	0.000	0.000
165	A	176	LEU	0	-0.063	-0.011	22.050	0.203	0.203	0.000	0.000	0.000	0.000
166	A	177	LYS	1	0.845	0.899	25.925	10.710	10.710	0.000	0.000	0.000	0.000
167	A	178	ILE	0	-0.002	0.017	22.712	-0.513	-0.513	0.000	0.000	0.000	0.000
168	A	179	LEU	0	-0.012	-0.010	25.267	0.562	0.562	0.000	0.000	0.000	0.000
169	A	180	ARG	1	0.898	0.961	25.533	10.588	10.588	0.000	0.000	0.000	0.000
170	A	181	VAL	0	-0.021	-0.012	24.618	0.297	0.297	0.000	0.000	0.000	0.000
171	A	182	LEU	0	-0.009	-0.016	27.051	-0.230	-0.230	0.000	0.000	0.000	0.000
172	A	183	THR	0	-0.015	-0.022	28.752	0.060	0.060	0.000	0.000	0.000	0.000
173	A	184	LYS	1	0.949	0.961	26.057	10.384	10.384	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.793	-0.873	27.016	-10.636	-10.636	0.000	0.000	0.000	0.000
175	A	186	GLU	-1	-0.850	-0.920	28.821	-10.526	-10.526	0.000	0.000	0.000	0.000
176	A	187	LEU	0	-0.009	-0.003	21.529	-0.119	-0.119	0.000	0.000	0.000	0.000
177	A	188	ILE	0	-0.023	-0.016	25.308	-0.334	-0.334	0.000	0.000	0.000	0.000
178	A	189	LEU	0	0.001	0.011	26.637	-0.092	-0.092	0.000	0.000	0.000	0.000
179	A	190	LYS	1	0.930	0.968	26.634	10.555	10.555	0.000	0.000	0.000	0.000
180	A	191	MET	0	-0.018	0.009	21.024	-0.240	-0.240	0.000	0.000	0.000	0.000
181	A	192	ILE	0	-0.022	-0.023	25.280	-0.090	-0.090	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.850	-0.930	28.321	-9.927	-9.927	0.000	0.000	0.000	0.000
183	A	194	GLY	0	0.020	0.013	26.854	0.136	0.136	0.000	0.000	0.000	0.000
184	A	195	VAL	0	-0.032	-0.028	24.456	-0.099	-0.099	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.042	-0.026	27.029	0.168	0.168	0.000	0.000	0.000	0.000
186	A	197	LEU	0	0.017	0.012	29.988	0.222	0.222	0.000	0.000	0.000	0.000
187	A	198	ARG	1	0.793	0.867	22.742	13.865	13.865	0.000	0.000	0.000	0.000
188	A	199	LYS	1	0.856	0.935	28.970	10.351	10.351	0.000	0.000	0.000	0.000
189	A	200	ILE	0	-0.029	-0.002	30.944	0.271	0.271	0.000	0.000	0.000	0.000
190	A	201	GLY	0	0.014	0.020	31.685	0.218	0.218	0.000	0.000	0.000	0.000
191	A	202	VAL	0	-0.044	-0.022	29.654	0.317	0.317	0.000	0.000	0.000	0.000
192	A	203	ASN	0	-0.071	-0.048	29.799	0.359	0.359	0.000	0.000	0.000	0.000
193	A	204	SER	0	-0.013	0.002	33.533	0.305	0.305	0.000	0.000	0.000	0.000
194	A	205	GLN	0	-0.030	-0.016	32.042	0.064	0.064	0.000	0.000	0.000	0.000
195	A	206	ASN	0	0.027	0.002	33.795	-0.190	-0.190	0.000	0.000	0.000	0.000
196	A	207	ASP	-1	-0.759	-0.878	29.954	-11.206	-11.206	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.690	-0.811	28.927	-10.838	-10.838	0.000	0.000	0.000	0.000
198	A	209	SER	0	-0.002	0.024	26.914	-0.345	-0.345	0.000	0.000	0.000	0.000
199	A	210	SER	0	-0.047	-0.014	25.434	-0.518	-0.518	0.000	0.000	0.000	0.000
200	A	211	ARG	1	0.792	0.856	25.284	9.969	9.969	0.000	0.000	0.000	0.000
201	A	212	SER	0	-0.013	-0.024	24.226	-0.060	-0.060	0.000	0.000	0.000	0.000
202	A	213	HIS	0	0.015	0.021	18.821	-0.440	-0.440	0.000	0.000	0.000	0.000
203	A	214	ALA	0	-0.009	-0.009	20.113	0.793	0.793	0.000	0.000	0.000	0.000
204	A	215	ILE	0	-0.005	0.001	15.894	-0.937	-0.937	0.000	0.000	0.000	0.000
205	A	216	LEU	0	0.027	0.018	17.961	0.867	0.867	0.000	0.000	0.000	0.000
206	A	217	ASN	0	-0.027	-0.016	14.977	-2.335	-2.335	0.000	0.000	0.000	0.000
207	A	218	ILE	0	0.012	-0.002	16.295	1.296	1.296	0.000	0.000	0.000	0.000
208	A	219	ASP	-1	-0.823	-0.909	16.190	-18.740	-18.740	0.000	0.000	0.000	0.000
209	A	220	LEU	0	0.027	0.030	17.341	1.138	1.138	0.000	0.000	0.000	0.000
210	A	221	LYS	1	0.824	0.915	18.814	13.663	13.663	0.000	0.000	0.000	0.000
211	A	222	ASP	-1	-0.770	-0.866	21.538	-11.613	-11.613	0.000	0.000	0.000	0.000
212	A	223	ILE	0	-0.028	-0.025	24.105	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	224	ASN	0	-0.075	-0.045	27.215	0.462	0.462	0.000	0.000	0.000	0.000
214	A	225	LYS	1	0.891	0.935	24.333	12.615	12.615	0.000	0.000	0.000	0.000
215	A	226	ASN	0	0.025	0.028	25.189	-0.410	-0.410	0.000	0.000	0.000	0.000
216	A	227	THR	0	-0.004	-0.001	20.758	-0.232	-0.232	0.000	0.000	0.000	0.000
217	A	228	SER	0	-0.057	-0.066	16.293	-0.142	-0.142	0.000	0.000	0.000	0.000
218	A	229	LEU	0	-0.040	-0.030	17.516	0.226	0.226	0.000	0.000	0.000	0.000
219	A	230	GLY	0	0.066	0.056	13.389	-0.525	-0.525	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.830	0.895	12.345	23.323	23.323	0.000	0.000	0.000	0.000
221	A	232	ILE	0	0.006	0.007	11.562	-2.531	-2.531	0.000	0.000	0.000	0.000
222	A	233	ALA	0	0.006	0.015	11.810	1.812	1.812	0.000	0.000	0.000	0.000
223	A	234	PHE	0	0.020	-0.004	12.664	-1.819	-1.819	0.000	0.000	0.000	0.000
224	A	235	ILE	0	-0.012	-0.013	12.273	1.115	1.115	0.000	0.000	0.000	0.000
225	A	236	ASP	-1	-0.831	-0.899	16.045	-15.393	-15.393	0.000	0.000	0.000	0.000
226	A	237	LEU	0	-0.010	-0.010	14.496	0.411	0.411	0.000	0.000	0.000	0.000
227	A	238	ALA	0	0.025	0.011	18.881	0.668	0.668	0.000	0.000	0.000	0.000
228	A	239	GLY	0	-0.053	-0.023	21.132	-0.550	-0.550	0.000	0.000	0.000	0.000
229	A	240	SER	0	0.008	-0.007	20.171	0.383	0.383	0.000	0.000	0.000	0.000
230	A	241	GLU	-1	-0.741	-0.838	22.100	-12.267	-12.267	0.000	0.000	0.000	0.000
231	A	242	ARG	1	0.795	0.891	25.401	11.719	11.719	0.000	0.000	0.000	0.000
232	A	243	GLY	0	0.052	0.035	25.196	0.208	0.208	0.000	0.000	0.000	0.000
233	A	244	ALA	0	0.009	-0.008	25.908	0.314	0.314	0.000	0.000	0.000	0.000
234	A	245	ASP	-1	-0.743	-0.823	29.113	-10.430	-10.430	0.000	0.000	0.000	0.000
235	A	246	THR	0	-0.050	-0.029	28.770	0.238	0.238	0.000	0.000	0.000	0.000
236	A	247	VAL	0	-0.004	0.004	30.820	0.177	0.177	0.000	0.000	0.000	0.000
237	A	248	SER	0	-0.024	-0.002	33.995	0.447	0.447	0.000	0.000	0.000	0.000
238	A	249	GLN	0	0.049	0.012	35.960	0.063	0.063	0.000	0.000	0.000	0.000
239	A	250	ASN	0	0.006	0.018	36.747	0.036	0.036	0.000	0.000	0.000	0.000
240	A	251	LYS	1	0.987	0.976	35.305	8.724	8.724	0.000	0.000	0.000	0.000
241	A	252	GLN	0	0.057	0.041	32.516	-0.535	-0.535	0.000	0.000	0.000	0.000
242	A	253	THR	0	-0.009	0.004	31.774	-0.219	-0.219	0.000	0.000	0.000	0.000
243	A	254	GLN	0	0.011	0.022	30.947	-0.362	-0.362	0.000	0.000	0.000	0.000
244	A	255	THR	0	-0.032	-0.031	29.330	-0.331	-0.331	0.000	0.000	0.000	0.000
245	A	256	ASP	0	0.003	-0.043	27.356	-0.352	-0.352	0.000	0.000	0.000	0.000
246	A	257	GLY	0	0.054	0.032	26.098	-0.535	-0.535	0.000	0.000	0.000	0.000
247	A	258	ALA	0	-0.010	-0.003	25.767	-0.523	-0.523	0.000	0.000	0.000	0.000
248	A	259	ASN	0	-0.052	-0.045	23.863	-0.830	-0.830	0.000	0.000	0.000	0.000
249	A	260	ILE	0	-0.007	0.036	21.798	-0.914	-0.914	0.000	0.000	0.000	0.000
250	A	261	ASN	0	-0.015	-0.012	20.813	-1.082	-1.082	0.000	0.000	0.000	0.000
251	A	262	ARG	1	0.941	0.985	20.413	12.569	12.569	0.000	0.000	0.000	0.000
252	A	263	SER	0	-0.014	-0.033	17.885	-0.853	-0.853	0.000	0.000	0.000	0.000
253	A	264	LEU	0	0.036	0.019	16.166	-1.406	-1.406	0.000	0.000	0.000	0.000
254	A	265	LEU	0	-0.012	0.011	15.751	-1.237	-1.237	0.000	0.000	0.000	0.000
255	A	266	ALA	0	0.043	0.017	15.074	-1.158	-1.158	0.000	0.000	0.000	0.000
256	A	267	LEU	0	-0.008	-0.006	10.445	-1.418	-1.418	0.000	0.000	0.000	0.000
257	A	268	LYS	1	0.843	0.934	10.603	17.298	17.298	0.000	0.000	0.000	0.000
258	A	269	GLU	-1	-0.807	-0.911	10.609	-22.647	-22.647	0.000	0.000	0.000	0.000
259	A	270	CYS	0	-0.050	-0.017	9.435	-0.868	-0.868	0.000	0.000	0.000	0.000
260	A	271	ILE	0	-0.023	-0.010	5.615	-3.633	-3.633	0.000	0.000	0.000	0.000
261	A	272	ARG	1	0.871	0.929	5.967	20.495	20.495	0.000	0.000	0.000	0.000
262	A	273	ALA	0	0.058	0.046	7.831	-1.278	-1.278	0.000	0.000	0.000	0.000
266	A	277	ASP	-1	-0.916	-0.943	8.119	-25.809	-25.809	0.000	0.000	0.000	0.000
267	A	278	LYS	1	0.929	0.949	7.136	31.813	31.813	0.000	0.000	0.000	0.000
268	A	279	ASN	0	-0.074	-0.040	9.147	-1.251	-1.251	0.000	0.000	0.000	0.000
269	A	280	HIS	0	-0.006	-0.002	12.324	0.109	0.109	0.000	0.000	0.000	0.000
270	A	281	ILE	0	0.044	0.035	7.616	0.142	0.142	0.000	0.000	0.000	0.000
271	A	282	PRO	0	0.074	0.049	11.279	1.543	1.543	0.000	0.000	0.000	0.000
272	A	283	PHE	0	-0.011	-0.038	12.075	1.308	1.308	0.000	0.000	0.000	0.000
273	A	284	ARG	1	0.895	0.935	13.728	16.724	16.724	0.000	0.000	0.000	0.000
274	A	285	ASP	-1	-0.846	-0.902	16.286	-17.199	-17.199	0.000	0.000	0.000	0.000
275	A	286	SER	0	-0.073	-0.059	16.298	0.804	0.804	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.771	-0.874	17.477	-15.601	-15.601	0.000	0.000	0.000	0.000
277	A	288	LEU	0	-0.003	-0.003	14.692	-0.399	-0.399	0.000	0.000	0.000	0.000
278	A	289	THR	0	-0.004	-0.001	12.247	-0.697	-0.697	0.000	0.000	0.000	0.000
279	A	290	LYS	1	0.856	0.920	13.140	13.658	13.658	0.000	0.000	0.000	0.000
280	A	291	VAL	0	-0.050	-0.026	15.855	0.014	0.014	0.000	0.000	0.000	0.000
281	A	292	LEU	0	0.017	0.017	11.200	-0.192	-0.192	0.000	0.000	0.000	0.000
282	A	293	ARG	1	0.926	0.960	10.420	16.694	16.694	0.000	0.000	0.000	0.000
283	A	294	ASP	-1	-0.826	-0.897	9.413	-25.875	-25.875	0.000	0.000	0.000	0.000
284	A	295	ILE	0	-0.032	-0.017	6.754	-2.588	-2.588	0.000	0.000	0.000	0.000
286	A	297	VAL	0	0.009	0.006	5.771	-1.273	-1.273	0.000	0.000	0.000	0.000
293	A	304	MET	0	-0.009	0.003	7.703	2.551	2.551	0.000	0.000	0.000	0.000
294	A	305	ILE	0	0.020	0.004	10.164	0.308	0.308	0.000	0.000	0.000	0.000
295	A	306	ALA	0	0.008	0.005	13.151	0.870	0.870	0.000	0.000	0.000	0.000
296	A	307	ASN	0	-0.039	-0.022	15.315	0.193	0.193	0.000	0.000	0.000	0.000
297	A	308	ILE	0	-0.005	-0.014	18.635	0.149	0.149	0.000	0.000	0.000	0.000
298	A	309	SER	0	0.030	0.001	21.210	0.210	0.210	0.000	0.000	0.000	0.000
299	A	310	PRO	0	0.015	0.011	25.007	-0.046	-0.046	0.000	0.000	0.000	0.000
300	A	311	THR	0	0.039	0.025	26.499	0.110	0.110	0.000	0.000	0.000	0.000
301	A	312	ILE	0	0.032	0.012	29.013	-0.241	-0.241	0.000	0.000	0.000	0.000
302	A	313	SER	0	-0.019	-0.006	31.006	-0.224	-0.224	0.000	0.000	0.000	0.000
303	A	314	CYS	0	-0.032	-0.004	26.711	-0.100	-0.100	0.000	0.000	0.000	0.000
304	A	315	CYS	0	0.036	0.031	26.409	-0.526	-0.526	0.000	0.000	0.000	0.000
305	A	316	GLU	-1	-0.920	-0.952	25.748	-11.429	-11.429	0.000	0.000	0.000	0.000
306	A	317	GLN	0	0.063	0.020	24.589	-1.003	-1.003	0.000	0.000	0.000	0.000
307	A	318	THR	0	0.001	0.018	21.552	-0.922	-0.922	0.000	0.000	0.000	0.000
308	A	319	LEU	0	0.006	-0.001	20.898	-0.796	-0.796	0.000	0.000	0.000	0.000
309	A	320	ASN	0	-0.047	-0.031	20.871	-0.717	-0.717	0.000	0.000	0.000	0.000
310	A	321	THR	0	-0.010	-0.014	17.619	-1.036	-1.036	0.000	0.000	0.000	0.000
311	A	322	LEU	0	0.025	0.032	16.318	-1.387	-1.387	0.000	0.000	0.000	0.000
312	A	323	ARG	1	0.925	0.973	16.083	12.194	12.194	0.000	0.000	0.000	0.000
313	A	324	TYR	0	-0.088	-0.050	13.400	-0.900	-0.900	0.000	0.000	0.000	0.000
314	A	325	SER	0	-0.002	-0.030	12.629	-1.607	-1.607	0.000	0.000	0.000	0.000
315	A	326	SER	0	-0.029	-0.038	11.596	-1.687	-1.687	0.000	0.000	0.000	0.000
316	A	327	ARG	1	0.892	0.949	12.402	16.883	16.883	0.000	0.000	0.000	0.000
317	A	328	VAL	0	0.015	0.009	9.176	-0.152	-0.152	0.000	0.000	0.000	0.000
319	A	330	ASN	-1	-0.799	-0.882	7.212	-31.904	-31.904	0.000	0.000	0.000	0.000

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