FMO DATABASE

FMODB ID: RM1L8

Calculation Name: 2R8B-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2R8B

Chain ID: A

ChEMBL ID:

UniProt ID: A9CHT9

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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2292617.310727
FMO2-HF: Nuclear repulsion	2215907.914448
FMO2-HF: Total energy	-76709.396279
FMO2-MP2: Total energy	-76935.261284

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:43:PRO)

Summations of interaction energy for fragment #1(A:43:PRO)

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.
-28.932	-24.544	0.543	-2.173	-2.759	-0.019

Interaction energy analysis for fragmet #1(A:43:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.911

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	45	THR	0	0.055	0.025	3.629	-1.196	0.266	0.010	-0.645	-0.828	-0.001
5	A	47	ASP	-1	-0.886	-0.953	3.611	-38.938	-38.612	0.013	-0.136	-0.203	-0.001
6	A	48	SER	0	-0.044	-0.021	2.717	-10.553	-8.050	0.521	-1.405	-1.619	-0.017
7	A	49	TYR	0	0.042	0.016	4.036	0.429	0.526	-0.001	0.013	-0.109	0.000
4	A	46	LYS	1	0.949	0.983	5.876	31.024	31.024	0.000	0.000	0.000	0.000
8	A	50	PHE	0	0.003	0.013	6.130	-1.869	-1.869	0.000	0.000	0.000	0.000
9	A	51	HIS	1	0.876	0.929	6.977	33.021	33.021	0.000	0.000	0.000	0.000
10	A	52	LYS	1	0.962	1.012	9.950	17.486	17.486	0.000	0.000	0.000	0.000
11	A	53	SER	0	-0.019	-0.025	12.440	-0.343	-0.343	0.000	0.000	0.000	0.000
12	A	54	ARG	1	0.837	0.920	14.298	13.385	13.385	0.000	0.000	0.000	0.000
13	A	55	ALA	0	0.015	0.013	17.486	0.122	0.122	0.000	0.000	0.000	0.000
14	A	56	GLY	0	0.024	0.006	18.641	0.583	0.583	0.000	0.000	0.000	0.000
15	A	57	VAL	0	-0.028	-0.007	21.763	-0.310	-0.310	0.000	0.000	0.000	0.000
16	A	58	ALA	0	0.035	0.023	22.531	-0.169	-0.169	0.000	0.000	0.000	0.000
17	A	59	GLY	0	-0.010	-0.008	23.259	0.589	0.589	0.000	0.000	0.000	0.000
18	A	60	ALA	0	-0.004	0.001	24.236	0.389	0.389	0.000	0.000	0.000	0.000
19	A	61	PRO	0	-0.009	-0.016	23.032	-0.533	-0.533	0.000	0.000	0.000	0.000
20	A	62	LEU	0	0.014	0.007	15.303	-0.352	-0.352	0.000	0.000	0.000	0.000
21	A	63	PHE	0	-0.024	-0.018	19.260	0.385	0.385	0.000	0.000	0.000	0.000
22	A	64	VAL	0	0.008	0.002	15.060	-0.678	-0.678	0.000	0.000	0.000	0.000
23	A	65	LEU	0	-0.063	-0.021	16.833	0.889	0.889	0.000	0.000	0.000	0.000
24	A	66	LEU	0	-0.008	-0.006	14.966	-1.003	-1.003	0.000	0.000	0.000	0.000
25	A	67	HIS	0	0.019	0.006	15.562	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	68	GLY	0	0.047	0.023	19.233	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	69	THR	0	-0.034	-0.026	20.285	-0.737	-0.737	0.000	0.000	0.000	0.000
28	A	70	GLY	0	-0.022	-0.008	19.837	0.626	0.626	0.000	0.000	0.000	0.000
29	A	71	GLY	0	-0.060	-0.011	19.837	0.338	0.338	0.000	0.000	0.000	0.000
30	A	72	ASP	-1	-0.786	-0.904	15.872	-16.728	-16.728	0.000	0.000	0.000	0.000
31	A	73	GLU	-1	-0.882	-0.959	12.375	-19.810	-19.810	0.000	0.000	0.000	0.000
32	A	74	ASN	0	-0.056	-0.036	15.387	0.622	0.622	0.000	0.000	0.000	0.000
33	A	75	GLN	0	-0.017	0.012	18.859	0.544	0.544	0.000	0.000	0.000	0.000
34	A	76	PHE	0	0.035	-0.001	19.689	0.707	0.707	0.000	0.000	0.000	0.000
35	A	77	PHE	0	0.012	0.027	16.571	0.137	0.137	0.000	0.000	0.000	0.000
36	A	78	ASP	-1	-0.835	-0.931	19.499	-13.165	-13.165	0.000	0.000	0.000	0.000
37	A	79	PHE	0	-0.061	-0.040	22.924	0.651	0.651	0.000	0.000	0.000	0.000
38	A	80	GLY	0	0.072	0.019	22.000	0.435	0.435	0.000	0.000	0.000	0.000
39	A	81	ALA	0	-0.067	-0.037	21.945	0.269	0.269	0.000	0.000	0.000	0.000
40	A	82	ARG	1	0.894	0.946	23.593	11.047	11.047	0.000	0.000	0.000	0.000
41	A	83	LEU	0	-0.052	-0.016	25.897	0.460	0.460	0.000	0.000	0.000	0.000
42	A	84	LEU	0	0.037	0.039	24.356	0.196	0.196	0.000	0.000	0.000	0.000
43	A	85	PRO	0	0.011	0.014	25.224	-0.491	-0.491	0.000	0.000	0.000	0.000
44	A	86	GLN	0	-0.005	-0.006	25.349	-0.369	-0.369	0.000	0.000	0.000	0.000
45	A	87	ALA	0	0.039	0.035	22.319	-0.199	-0.199	0.000	0.000	0.000	0.000
46	A	88	THR	0	-0.049	-0.010	17.237	-0.388	-0.388	0.000	0.000	0.000	0.000
47	A	89	ILE	0	0.014	0.010	17.989	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	90	LEU	0	-0.024	-0.012	11.371	-0.914	-0.914	0.000	0.000	0.000	0.000
49	A	91	SER	0	-0.026	-0.026	13.799	0.754	0.754	0.000	0.000	0.000	0.000
50	A	92	PRO	0	-0.005	-0.017	10.327	-1.114	-1.114	0.000	0.000	0.000	0.000
51	A	93	VAL	0	0.011	0.010	10.323	1.639	1.639	0.000	0.000	0.000	0.000
52	A	94	GLY	0	-0.043	-0.026	10.848	-1.694	-1.694	0.000	0.000	0.000	0.000
53	A	95	ASP	-1	-0.800	-0.889	8.707	-26.401	-26.401	0.000	0.000	0.000	0.000
54	A	96	VAL	0	-0.014	0.003	10.515	-0.236	-0.236	0.000	0.000	0.000	0.000
55	A	97	SER	0	0.022	0.001	13.695	0.904	0.904	0.000	0.000	0.000	0.000
56	A	98	GLU	-1	-0.815	-0.909	15.885	-12.853	-12.853	0.000	0.000	0.000	0.000
57	A	99	HIS	0	-0.034	-0.028	19.583	0.671	0.671	0.000	0.000	0.000	0.000
58	A	100	GLY	0	0.017	0.018	18.439	0.496	0.496	0.000	0.000	0.000	0.000
59	A	101	ALA	0	-0.010	-0.001	18.418	-0.467	-0.467	0.000	0.000	0.000	0.000
60	A	102	ALA	0	0.042	0.033	14.849	-0.180	-0.180	0.000	0.000	0.000	0.000
61	A	103	ARG	1	0.802	0.898	15.467	15.419	15.419	0.000	0.000	0.000	0.000
62	A	104	PHE	0	0.034	-0.004	12.775	-1.196	-1.196	0.000	0.000	0.000	0.000
63	A	105	PHE	0	0.022	0.020	14.453	-0.591	-0.591	0.000	0.000	0.000	0.000
64	A	106	ARG	1	0.835	0.913	16.453	14.932	14.932	0.000	0.000	0.000	0.000
65	A	107	ARG	1	0.853	0.923	18.421	12.410	12.410	0.000	0.000	0.000	0.000
66	A	108	THR	0	-0.042	-0.041	21.953	-0.398	-0.398	0.000	0.000	0.000	0.000
67	A	109	GLY	0	0.044	0.023	24.417	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	110	GLU	-1	-0.913	-0.963	26.893	-9.903	-9.903	0.000	0.000	0.000	0.000
69	A	111	GLY	0	-0.027	0.001	26.731	0.228	0.228	0.000	0.000	0.000	0.000
70	A	112	VAL	0	0.008	0.007	26.421	-0.243	-0.243	0.000	0.000	0.000	0.000
71	A	113	TYR	0	-0.036	-0.045	23.181	-0.457	-0.457	0.000	0.000	0.000	0.000
72	A	114	ASP	-1	-0.787	-0.876	19.792	-14.081	-14.081	0.000	0.000	0.000	0.000
73	A	115	MET	0	0.015	-0.002	20.660	-0.363	-0.363	0.000	0.000	0.000	0.000
74	A	116	VAL	0	0.071	0.039	18.716	-0.311	-0.311	0.000	0.000	0.000	0.000
75	A	117	ASP	-1	-0.798	-0.875	14.680	-19.876	-19.876	0.000	0.000	0.000	0.000
76	A	118	LEU	0	0.016	0.010	15.848	-0.928	-0.928	0.000	0.000	0.000	0.000
77	A	119	GLU	-1	-0.938	-0.943	17.602	-15.078	-15.078	0.000	0.000	0.000	0.000
78	A	120	ARG	1	0.772	0.843	10.492	21.693	21.693	0.000	0.000	0.000	0.000
79	A	121	ALA	0	0.002	-0.003	12.848	-1.385	-1.385	0.000	0.000	0.000	0.000
80	A	122	THR	0	-0.006	-0.018	13.706	-0.428	-0.428	0.000	0.000	0.000	0.000
81	A	123	GLY	0	0.030	0.020	14.449	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	124	LYS	1	0.823	0.911	6.403	33.118	33.118	0.000	0.000	0.000	0.000
83	A	125	MET	0	-0.052	-0.027	10.391	-1.543	-1.543	0.000	0.000	0.000	0.000
84	A	126	ALA	0	0.015	0.016	12.811	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	127	ASP	-1	-0.874	-0.942	10.566	-21.348	-21.348	0.000	0.000	0.000	0.000
86	A	128	PHE	0	-0.042	-0.013	7.173	-0.471	-0.471	0.000	0.000	0.000	0.000
87	A	129	ILE	0	0.013	0.008	10.027	0.072	0.072	0.000	0.000	0.000	0.000
88	A	130	LYS	1	0.889	0.952	13.576	18.392	18.392	0.000	0.000	0.000	0.000
89	A	131	ALA	0	0.019	0.008	9.833	0.455	0.455	0.000	0.000	0.000	0.000
90	A	132	ASN	0	-0.074	-0.079	9.030	0.005	0.005	0.000	0.000	0.000	0.000
91	A	133	ARG	1	0.841	0.931	12.634	15.342	15.342	0.000	0.000	0.000	0.000
92	A	134	GLU	-1	-0.905	-0.950	14.300	-16.625	-16.625	0.000	0.000	0.000	0.000
93	A	135	HIS	0	-0.046	-0.013	12.432	-0.102	-0.102	0.000	0.000	0.000	0.000
94	A	136	TYR	0	-0.057	-0.042	12.651	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	137	GLN	0	0.009	0.014	17.103	1.354	1.354	0.000	0.000	0.000	0.000
96	A	138	ALA	0	0.012	0.012	18.783	0.774	0.774	0.000	0.000	0.000	0.000
97	A	139	GLY	0	0.038	0.026	20.519	0.029	0.029	0.000	0.000	0.000	0.000
98	A	140	PRO	0	-0.006	0.003	22.848	-0.359	-0.359	0.000	0.000	0.000	0.000
99	A	141	VAL	0	-0.026	-0.002	18.912	-0.572	-0.572	0.000	0.000	0.000	0.000
100	A	142	ILE	0	0.022	0.011	21.110	0.530	0.530	0.000	0.000	0.000	0.000
101	A	143	GLY	0	0.018	0.007	20.356	-0.721	-0.721	0.000	0.000	0.000	0.000
102	A	144	LEU	0	-0.024	-0.009	20.666	0.757	0.757	0.000	0.000	0.000	0.000
103	A	145	GLY	0	0.029	0.019	20.501	-0.811	-0.811	0.000	0.000	0.000	0.000
104	A	146	PHE	0	0.011	0.005	21.949	0.654	0.654	0.000	0.000	0.000	0.000
105	A	147	SER	0	-0.013	-0.014	22.691	-0.670	-0.670	0.000	0.000	0.000	0.000
106	A	148	ASN	0	-0.018	-0.006	18.722	-0.713	-0.713	0.000	0.000	0.000	0.000
107	A	149	GLY	0	0.066	0.036	18.925	-0.435	-0.435	0.000	0.000	0.000	0.000
108	A	150	ALA	0	-0.025	-0.014	19.908	-0.213	-0.213	0.000	0.000	0.000	0.000
109	A	151	ASN	0	0.045	0.021	22.585	0.262	0.262	0.000	0.000	0.000	0.000
110	A	152	ILE	0	-0.008	0.011	15.962	0.078	0.078	0.000	0.000	0.000	0.000
111	A	153	LEU	0	-0.012	0.009	19.444	-0.085	-0.085	0.000	0.000	0.000	0.000
112	A	154	ALA	0	0.015	-0.006	20.440	0.179	0.179	0.000	0.000	0.000	0.000
113	A	155	ASN	0	0.028	-0.002	20.138	0.862	0.862	0.000	0.000	0.000	0.000
114	A	156	VAL	0	-0.004	-0.003	17.279	0.012	0.012	0.000	0.000	0.000	0.000
115	A	157	LEU	0	-0.050	-0.019	20.243	0.210	0.210	0.000	0.000	0.000	0.000
116	A	158	ILE	0	0.003	0.010	23.569	0.546	0.546	0.000	0.000	0.000	0.000
117	A	159	GLU	-1	-0.818	-0.911	20.514	-12.487	-12.487	0.000	0.000	0.000	0.000
118	A	160	GLN	0	-0.078	-0.048	18.178	-1.060	-1.060	0.000	0.000	0.000	0.000
119	A	161	PRO	0	0.019	0.025	21.749	-0.169	-0.169	0.000	0.000	0.000	0.000
120	A	162	GLU	-1	-0.944	-0.985	24.868	-10.631	-10.631	0.000	0.000	0.000	0.000
121	A	163	LEU	0	-0.079	-0.026	17.495	-0.103	-0.103	0.000	0.000	0.000	0.000
122	A	164	PHE	0	0.011	-0.019	18.465	-0.158	-0.158	0.000	0.000	0.000	0.000
123	A	165	ASP	-1	-0.872	-0.929	23.365	-11.337	-11.337	0.000	0.000	0.000	0.000
124	A	166	ALA	0	0.017	0.002	24.982	0.493	0.493	0.000	0.000	0.000	0.000
125	A	167	ALA	0	0.012	0.006	24.158	-0.636	-0.636	0.000	0.000	0.000	0.000
126	A	168	VAL	0	-0.003	0.007	24.837	0.481	0.481	0.000	0.000	0.000	0.000
127	A	169	LEU	0	-0.018	-0.016	24.285	-0.558	-0.558	0.000	0.000	0.000	0.000
128	A	170	MET	0	0.013	0.000	25.883	0.350	0.350	0.000	0.000	0.000	0.000
129	A	171	HIS	1	0.731	0.843	26.816	9.315	9.315	0.000	0.000	0.000	0.000
130	A	172	PRO	0	0.038	0.025	26.942	-0.275	-0.275	0.000	0.000	0.000	0.000
131	A	173	LEU	0	-0.033	-0.029	27.080	0.419	0.419	0.000	0.000	0.000	0.000
132	A	174	ILE	0	0.013	0.015	24.925	-0.521	-0.521	0.000	0.000	0.000	0.000
133	A	175	PRO	0	-0.026	-0.012	27.197	0.334	0.334	0.000	0.000	0.000	0.000
134	A	176	PHE	0	-0.007	0.004	24.965	0.232	0.232	0.000	0.000	0.000	0.000
135	A	177	GLU	-1	-0.892	-0.953	30.538	-8.551	-8.551	0.000	0.000	0.000	0.000
136	A	178	PRO	0	-0.066	-0.037	28.834	-0.210	-0.210	0.000	0.000	0.000	0.000
137	A	179	LYS	1	0.892	0.952	25.230	11.923	11.923	0.000	0.000	0.000	0.000
138	A	180	ILE	0	-0.017	-0.005	29.585	-0.312	-0.312	0.000	0.000	0.000	0.000
139	A	181	SER	0	0.015	0.008	28.004	0.223	0.223	0.000	0.000	0.000	0.000
140	A	182	PRO	0	0.005	0.003	29.675	-0.126	-0.126	0.000	0.000	0.000	0.000
141	A	183	ALA	0	0.027	0.012	28.530	-0.397	-0.397	0.000	0.000	0.000	0.000
142	A	184	LYS	1	0.889	0.951	25.244	12.093	12.093	0.000	0.000	0.000	0.000
143	A	185	PRO	0	0.011	-0.007	30.315	0.016	0.016	0.000	0.000	0.000	0.000
144	A	186	THR	0	-0.013	-0.008	30.218	0.186	0.186	0.000	0.000	0.000	0.000
145	A	187	ARG	1	0.838	0.938	26.801	10.543	10.543	0.000	0.000	0.000	0.000
146	A	188	ARG	1	0.847	0.941	29.450	9.679	9.679	0.000	0.000	0.000	0.000
147	A	189	VAL	0	-0.013	-0.020	28.241	-0.424	-0.424	0.000	0.000	0.000	0.000
148	A	190	LEU	0	0.015	0.019	29.246	0.351	0.351	0.000	0.000	0.000	0.000
149	A	191	ILE	0	0.004	0.004	29.335	-0.429	-0.429	0.000	0.000	0.000	0.000
150	A	192	THR	0	-0.022	-0.041	30.388	0.209	0.209	0.000	0.000	0.000	0.000
151	A	193	ALA	0	0.046	0.014	31.358	-0.268	-0.268	0.000	0.000	0.000	0.000
152	A	194	GLY	0	-0.004	0.015	33.865	0.202	0.202	0.000	0.000	0.000	0.000
153	A	195	GLU	-1	-0.850	-0.936	36.191	-7.359	-7.359	0.000	0.000	0.000	0.000
154	A	196	ARG	1	0.807	0.873	38.679	7.283	7.283	0.000	0.000	0.000	0.000
155	A	197	ASP	-1	-0.695	-0.828	32.418	-9.558	-9.558	0.000	0.000	0.000	0.000
156	A	198	PRO	0	-0.056	-0.018	33.948	0.014	0.014	0.000	0.000	0.000	0.000
157	A	199	ILE	0	-0.022	-0.008	28.399	-0.074	-0.074	0.000	0.000	0.000	0.000
158	A	200	CYS	0	-0.048	-0.005	30.398	-0.318	-0.318	0.000	0.000	0.000	0.000
159	A	201	PRO	0	0.050	0.024	32.480	0.269	0.269	0.000	0.000	0.000	0.000
160	A	202	VAL	0	0.032	0.021	35.497	-0.104	-0.104	0.000	0.000	0.000	0.000
161	A	203	GLN	0	0.042	0.001	37.574	0.022	0.022	0.000	0.000	0.000	0.000
162	A	204	LEU	0	0.027	0.028	32.244	0.018	0.018	0.000	0.000	0.000	0.000
163	A	205	THR	0	0.003	0.007	32.997	-0.259	-0.259	0.000	0.000	0.000	0.000
164	A	206	LYS	1	0.892	0.936	34.061	7.472	7.472	0.000	0.000	0.000	0.000
165	A	207	ALA	0	0.059	0.037	35.227	0.003	0.003	0.000	0.000	0.000	0.000
166	A	208	LEU	0	0.011	0.023	28.220	-0.121	-0.121	0.000	0.000	0.000	0.000
167	A	209	GLU	-1	-0.802	-0.869	32.221	-8.373	-8.373	0.000	0.000	0.000	0.000
168	A	210	GLU	-1	-0.883	-0.957	34.248	-7.967	-7.967	0.000	0.000	0.000	0.000
169	A	211	SER	0	-0.051	-0.036	31.700	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	212	LEU	0	-0.009	-0.015	27.556	-0.136	-0.136	0.000	0.000	0.000	0.000
171	A	213	LYS	1	0.791	0.878	31.419	8.052	8.052	0.000	0.000	0.000	0.000
172	A	214	ALA	0	-0.014	-0.006	34.657	0.131	0.131	0.000	0.000	0.000	0.000
173	A	215	GLN	0	-0.040	-0.012	27.232	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	216	GLY	0	0.024	0.028	32.600	-0.054	-0.054	0.000	0.000	0.000	0.000
175	A	217	GLY	0	0.001	0.006	32.629	-0.298	-0.298	0.000	0.000	0.000	0.000
176	A	218	THR	0	-0.047	-0.036	33.620	0.265	0.265	0.000	0.000	0.000	0.000
177	A	219	VAL	0	-0.034	-0.020	32.141	-0.310	-0.310	0.000	0.000	0.000	0.000
178	A	220	GLU	-1	-0.934	-0.953	33.688	-8.143	-8.143	0.000	0.000	0.000	0.000
179	A	221	THR	0	-0.032	-0.040	33.783	-0.405	-0.405	0.000	0.000	0.000	0.000
180	A	222	VAL	0	-0.017	-0.002	34.787	0.273	0.273	0.000	0.000	0.000	0.000
181	A	223	TRP	0	0.033	0.004	35.491	-0.244	-0.244	0.000	0.000	0.000	0.000
182	A	224	HIS	1	0.786	0.886	34.401	8.631	8.631	0.000	0.000	0.000	0.000
183	A	225	PRO	0	0.061	0.044	39.195	-0.086	-0.086	0.000	0.000	0.000	0.000
184	A	226	GLY	0	-0.016	-0.002	39.333	-0.109	-0.109	0.000	0.000	0.000	0.000
185	A	227	GLY	0	0.028	0.005	36.329	0.006	0.006	0.000	0.000	0.000	0.000
186	A	228	HIS	0	-0.029	-0.039	28.269	-0.422	-0.422	0.000	0.000	0.000	0.000
187	A	229	GLU	-1	-0.758	-0.859	30.991	-8.720	-8.720	0.000	0.000	0.000	0.000
188	A	230	ILE	0	0.030	0.008	27.152	0.154	0.154	0.000	0.000	0.000	0.000
189	A	231	ARG	1	0.818	0.897	31.838	8.079	8.079	0.000	0.000	0.000	0.000
190	A	232	SER	0	0.047	0.015	34.185	-0.165	-0.165	0.000	0.000	0.000	0.000
191	A	233	GLY	0	0.066	0.030	35.313	-0.116	-0.116	0.000	0.000	0.000	0.000
192	A	234	GLU	-1	-0.736	-0.826	31.520	-9.494	-9.494	0.000	0.000	0.000	0.000
193	A	235	ILE	0	-0.003	-0.001	30.399	-0.211	-0.211	0.000	0.000	0.000	0.000
194	A	236	ASP	-1	-0.888	-0.923	32.300	-8.355	-8.355	0.000	0.000	0.000	0.000
195	A	237	ALA	0	0.013	0.015	33.986	0.006	0.006	0.000	0.000	0.000	0.000
196	A	238	VAL	0	0.010	-0.007	27.937	-0.083	-0.083	0.000	0.000	0.000	0.000
197	A	239	ARG	1	0.878	0.916	30.816	8.758	8.758	0.000	0.000	0.000	0.000
198	A	240	GLY	0	0.001	0.005	32.606	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	241	PHE	0	-0.024	-0.004	28.115	0.033	0.033	0.000	0.000	0.000	0.000
200	A	242	LEU	0	0.019	-0.003	26.437	-0.099	-0.099	0.000	0.000	0.000	0.000
201	A	243	ALA	0	0.022	0.010	30.157	-0.136	-0.136	0.000	0.000	0.000	0.000
202	A	244	ALA	0	-0.051	-0.015	32.407	0.174	0.174	0.000	0.000	0.000	0.000
203	A	245	TYR	0	-0.047	-0.037	27.846	0.023	0.023	0.000	0.000	0.000	0.000
204	A	246	GLY	-1	-0.884	-0.933	28.795	-10.584	-10.584	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:PRO)