FMO DATABASE

FMODB ID: 9RQ22

Calculation Name: 2YY6-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2YY6

Chain ID: A

ChEMBL ID:

UniProt ID: O67359

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	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2427432.095899
FMO2-HF: Nuclear repulsion	2347551.594322
FMO2-HF: Total energy	-79880.501577
FMO2-MP2: Total energy	-80119.248121

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.
-232.36	-224.837	19.912	-13.565	-13.872	-0.148

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 : 0.750 / q_NPA : 0.871

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	VAL	0	0.021	0.016	3.764	-4.865	-3.084	-0.017	-0.895	-0.869	0.000
96	A	96	LYS	1	0.802	0.901	2.628	30.835	31.473	0.244	-0.162	-0.720	-0.001
97	A	97	GLY	0	0.006	-0.001	2.698	-8.343	-6.843	0.717	-0.895	-1.323	-0.010
98	A	98	PHE	0	-0.086	-0.048	2.512	-17.529	-14.657	3.385	-1.857	-4.401	-0.018
99	A	99	LYS	1	0.888	0.955	3.250	73.412	74.089	0.016	-0.132	-0.561	-0.001
152	A	152	GLU	-1	-0.863	-0.922	1.846	-146.254	-146.342	15.568	-9.596	-5.884	-0.118
156	A	156	LYS	1	0.778	0.893	4.596	37.795	37.938	-0.001	-0.028	-0.114	0.000
4	A	4	ILE	0	0.000	0.000	5.982	4.491	4.491	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.013	-0.003	9.455	0.694	0.694	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.040	0.009	11.642	1.546	1.546	0.000	0.000	0.000	0.000
7	A	7	ASP	0	-0.021	-0.046	15.387	0.127	0.127	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.054	0.018	19.005	-0.186	-0.186	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.784	-0.869	21.148	-12.171	-12.171	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.059	-0.026	24.608	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.019	-0.016	18.705	0.056	0.056	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.020	0.018	16.091	-0.135	-0.135	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.016	-0.015	20.073	0.292	0.292	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.845	-0.912	23.753	-10.418	-10.418	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.024	-0.051	27.142	0.387	0.387	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.014	-0.010	29.167	0.331	0.331	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.902	0.948	31.709	9.921	9.921	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.621	-0.762	32.323	-9.521	-9.521	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.051	-0.018	30.427	0.159	0.159	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.012	0.003	34.093	0.203	0.203	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.047	0.030	37.313	0.221	0.221	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.008	0.003	36.102	0.201	0.201	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.028	0.000	37.931	0.110	0.110	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.921	-0.953	39.428	-7.262	-7.262	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.818	0.890	41.122	7.886	7.886	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.004	-0.021	39.770	0.092	0.092	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.017	-0.016	42.403	0.123	0.123	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.942	0.988	44.899	7.014	7.014	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.990	-1.002	44.960	-7.130	-7.130	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.034	-0.017	43.219	0.087	0.087	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.017	0.024	47.687	0.109	0.109	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.024	-0.017	45.930	0.023	0.023	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.860	-0.956	47.108	-6.637	-6.637	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.882	-0.942	47.875	-6.488	-6.488	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.080	-0.038	45.443	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.025	-0.023	40.594	-0.267	-0.267	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.067	-0.023	40.640	0.086	0.086	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.875	-0.940	42.928	-7.064	-7.064	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.061	-0.036	39.049	-0.105	-0.105	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.052	0.019	37.243	-0.189	-0.189	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.018	-0.006	33.466	-0.097	-0.097	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.901	0.964	33.721	7.850	7.850	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.012	-0.006	35.553	0.068	0.068	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.026	-0.002	29.756	-0.123	-0.123	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.053	0.013	28.908	-0.212	-0.212	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.021	0.000	27.744	-0.429	-0.429	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.002	-0.002	28.788	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.000	-0.008	29.383	0.205	0.205	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.966	1.000	32.502	9.608	9.608	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.057	0.030	31.860	0.240	0.240	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.016	0.003	33.522	0.189	0.189	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.044	0.005	35.155	0.243	0.243	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.916	-0.958	36.238	-8.807	-8.807	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.882	0.934	34.751	9.257	9.257	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.029	-0.005	38.838	0.143	0.143	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.041	0.028	41.160	0.188	0.188	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.929	0.977	42.099	7.262	7.262	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.862	-0.928	43.482	-6.834	-6.834	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.889	0.933	46.203	6.672	6.672	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.030	-0.002	38.144	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.862	0.930	42.939	7.072	7.072	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.951	-0.971	39.301	-8.292	-8.292	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.768	-0.898	39.408	-7.561	-7.561	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.017	0.000	41.054	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.058	-0.041	34.639	-0.188	-0.188	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.924	-0.955	36.331	-8.148	-8.148	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.057	0.034	38.150	-0.093	-0.093	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.028	0.011	33.861	-0.132	-0.132	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.843	0.925	30.623	9.859	9.859	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.884	0.930	35.293	8.197	8.197	0.000	0.000	0.000	0.000
71	A	71	HIS	0	0.059	0.038	37.484	-0.169	-0.169	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.026	-0.027	29.550	-0.311	-0.311	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.058	-0.045	31.058	-0.432	-0.432	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.877	-0.908	34.185	-8.055	-8.055	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.008	-0.012	35.768	0.137	0.137	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.034	-0.011	30.202	-0.063	-0.063	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.008	-0.018	28.293	-0.367	-0.367	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.061	-0.015	31.437	0.197	0.197	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.038	-0.046	33.135	0.021	0.021	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.097	-0.071	27.059	-0.226	-0.226	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.935	0.970	26.396	10.246	10.246	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.040	0.017	20.926	-0.094	-0.094	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.019	0.019	21.317	0.525	0.525	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.032	-0.007	21.378	-0.415	-0.415	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.762	-0.854	17.768	-14.682	-14.682	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.011	0.026	16.751	-0.956	-0.956	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.022	-0.004	15.798	-0.946	-0.946	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.005	0.011	13.412	-0.626	-0.626	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.006	-0.017	12.248	-0.855	-0.855	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.030	-0.017	11.051	-1.748	-1.748	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.849	-0.914	10.946	-22.363	-22.363	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.006	0.008	10.246	-1.527	-1.527	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.040	-0.021	6.707	-2.034	-2.034	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.869	0.942	5.752	23.845	23.845	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.045	-0.037	7.355	-2.561	-2.561	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.025	-0.002	5.502	1.694	1.694	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.022	0.004	9.149	1.229	1.229	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.025	0.004	11.798	0.496	0.496	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.042	0.021	14.126	0.260	0.260	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.002	-0.007	16.907	0.724	0.724	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.003	-0.008	20.603	-0.311	-0.311	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.823	0.902	23.733	12.538	12.538	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.043	0.020	23.923	-0.446	-0.446	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.859	-0.894	20.713	-14.981	-14.981	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.886	-0.945	23.004	-11.150	-11.150	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.039	-0.030	25.539	0.078	0.078	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.036	-0.035	21.183	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.885	0.935	19.427	14.896	14.896	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.974	1.005	22.176	10.634	10.634	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.010	-0.021	24.845	0.200	0.200	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.015	-0.006	18.350	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.843	-0.882	22.179	-14.166	-14.166	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.058	-0.026	23.764	0.180	0.180	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.051	-0.023	23.393	0.314	0.314	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.057	-0.025	22.059	-0.302	-0.302	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.011	-0.014	18.272	-0.570	-0.570	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.011	-0.054	17.255	-1.236	-1.236	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.005	0.010	16.252	-0.900	-0.900	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.004	0.002	12.860	-0.860	-0.860	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.052	-0.025	11.836	-2.331	-2.331	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.839	-0.924	7.588	-34.462	-34.462	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.022	-0.016	11.023	1.059	1.059	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.017	-0.012	13.329	-0.144	-0.144	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.011	0.013	15.360	0.922	0.922	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.014	-0.005	17.886	0.080	0.080	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.057	-0.043	21.430	-0.111	-0.111	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.864	-0.931	23.806	-12.120	-12.120	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.030	-0.003	19.046	-0.183	-0.183	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.036	0.018	16.315	0.403	0.403	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.001	0.005	22.430	-0.183	-0.183	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.880	-0.902	23.026	-12.852	-12.852	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.899	0.964	22.914	11.300	11.300	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.819	0.919	18.366	16.637	16.637	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.004	0.021	22.830	0.414	0.414	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.020	-0.010	20.330	0.107	0.107	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.060	0.035	18.657	0.612	0.612	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.005	-0.050	17.675	-1.305	-1.305	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.006	0.010	17.747	-0.843	-0.843	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.031	0.029	13.225	-0.900	-0.900	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.006	-0.004	13.060	-1.692	-1.692	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.944	0.983	13.222	13.941	13.941	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.025	-0.036	11.145	-0.279	-0.279	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.025	-0.009	7.978	-1.718	-1.718	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.934	-0.963	8.963	-22.310	-22.310	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.042	-0.024	11.012	-0.909	-0.909	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.030	-0.010	6.801	-0.886	-0.886	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.011	0.006	6.419	-6.130	-6.130	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.838	-0.912	5.554	-26.729	-26.729	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.022	-0.004	7.650	-3.203	-3.203	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.845	-0.934	9.190	-27.644	-27.644	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.001	0.006	6.307	-5.560	-5.560	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.031	-0.013	8.486	3.366	3.366	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.014	-0.002	11.511	-0.308	-0.308	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.002	-0.002	13.322	0.698	0.698	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.013	-0.006	16.157	0.120	0.120	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.774	-0.870	19.852	-13.752	-13.752	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.034	-0.032	23.279	0.774	0.774	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.671	-0.827	23.734	-11.989	-11.989	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.026	0.004	24.237	-0.394	-0.394	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.748	-0.833	19.584	-15.570	-15.570	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.014	0.011	19.321	-0.991	-0.991	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.880	-0.947	20.429	-12.734	-12.734	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.003	-0.015	18.594	-0.282	-0.282	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.053	0.026	15.921	-0.596	-0.596	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.942	0.975	16.761	13.423	13.423	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.811	0.879	19.438	13.331	13.331	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.025	-0.006	15.001	0.247	0.247	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.009	0.012	14.971	-0.759	-0.759	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.059	-0.021	11.643	-0.816	-0.816	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.845	0.930	12.147	22.132	22.132	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.023	-0.023	14.105	-0.056	-0.056	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.010	-0.010	15.294	0.290	0.290	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.002	0.010	17.284	0.058	0.058	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.022	0.008	18.821	-0.322	-0.322	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.019	-0.011	20.018	0.630	0.630	0.000	0.000	0.000	0.000
182	A	182	TRP	0	-0.053	-0.030	16.167	0.329	0.329	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.026	0.019	23.112	0.299	0.299	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.084	-0.038	24.048	0.622	0.622	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.047	0.007	25.098	-0.118	-0.118	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.800	0.910	25.791	12.783	12.783	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.030	-0.005	24.425	0.023	0.023	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.127	-0.063	28.408	0.476	0.476	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.004	-0.026	29.977	0.132	0.132	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.095	-0.040	24.820	-0.447	-0.447	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.015	0.002	23.723	0.144	0.144	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.033	-0.003	19.451	-0.242	-0.242	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.812	-0.885	16.388	-18.304	-18.304	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.001	-0.010	12.758	0.051	0.051	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.002	-0.008	17.701	0.511	0.511	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.018	0.002	13.977	-0.169	-0.169	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.042	-0.034	18.024	0.617	0.617	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.906	0.933	18.901	13.079	13.079	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.006	0.009	15.972	-0.722	-0.722	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.004	-0.032	14.204	-1.137	-1.137	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.825	-0.903	13.962	-15.484	-15.484	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.011	-0.003	9.764	-0.561	-0.561	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.005	-0.007	9.146	-1.680	-1.680	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.885	0.944	9.217	14.283	14.283	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.022	0.004	9.594	-0.284	-0.284	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.087	-0.035	5.348	-0.451	-0.451	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.868	-0.929	5.642	-26.338	-26.338	0.000	0.000	0.000	0.000
208	A	208	ASN	-1	-1.009	-0.986	6.242	-21.772	-21.772	0.000	0.000	0.000	0.000

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