FMO DATABASE

FMODB ID: 3G4JL

Calculation Name: 1O1Y-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

Ligand 3-letter code: OCS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1O1Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0P2

Base Structure: X-ray

Registration Date: 2025-10-06

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	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3244694.960856
FMO2-HF: Nuclear repulsion	3149796.550961
FMO2-HF: Total energy	-94898.409895
FMO2-MP2: Total energy	-95177.720301

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2:HIS)

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.
-314.685	-307.125	16.271	-11.541	-12.291	-0.142

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.683 / q_NPA : 1.829

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	0	HIS	0	-0.013	-0.002	3.839	-1.783	-0.459	-0.017	-0.563	-0.744	0.000
230	A	227	SER	-1	-0.905	-0.949	1.994	-212.577	-206.341	16.288	-10.978	-11.547	-0.142
4	A	1	VAL	0	0.018	0.018	6.909	-0.561	-0.561	0.000	0.000	0.000	0.000
5	A	2	ARG	1	0.859	0.927	8.411	43.432	43.432	0.000	0.000	0.000	0.000
6	A	3	VAL	0	-0.017	-0.016	11.533	-1.415	-1.415	0.000	0.000	0.000	0.000
7	A	4	LEU	0	0.009	0.019	13.930	1.522	1.522	0.000	0.000	0.000	0.000
8	A	5	ALA	0	-0.001	-0.011	17.117	-0.260	-0.260	0.000	0.000	0.000	0.000
9	A	6	ILE	0	0.018	0.009	20.103	1.148	1.148	0.000	0.000	0.000	0.000
10	A	7	ARG	1	0.821	0.895	22.934	22.297	22.297	0.000	0.000	0.000	0.000
11	A	8	HIS	1	0.773	0.853	26.129	22.496	22.496	0.000	0.000	0.000	0.000
12	A	9	VAL	0	0.042	0.008	29.668	0.747	0.747	0.000	0.000	0.000	0.000
13	A	10	GLU	-1	-0.955	-0.966	29.893	-19.757	-19.757	0.000	0.000	0.000	0.000
14	A	11	ILE	0	0.021	-0.006	29.630	-0.505	-0.505	0.000	0.000	0.000	0.000
15	A	12	GLU	-1	-0.892	-0.913	29.060	-19.561	-19.561	0.000	0.000	0.000	0.000
16	A	13	ASP	-1	-0.865	-0.931	25.713	-23.148	-23.148	0.000	0.000	0.000	0.000
17	A	14	LEU	0	0.008	-0.005	19.364	-0.387	-0.387	0.000	0.000	0.000	0.000
18	A	15	GLY	0	-0.019	-0.005	22.659	-0.590	-0.590	0.000	0.000	0.000	0.000
19	A	16	MET	0	-0.066	-0.037	23.243	-0.520	-0.520	0.000	0.000	0.000	0.000
20	A	17	MET	0	-0.011	0.007	17.813	-1.569	-1.569	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.757	-0.841	18.569	-27.138	-27.138	0.000	0.000	0.000	0.000
22	A	19	ASP	-1	-0.877	-0.929	19.807	-25.516	-25.516	0.000	0.000	0.000	0.000
23	A	20	ILE	0	-0.024	-0.009	15.708	-0.705	-0.705	0.000	0.000	0.000	0.000
24	A	21	PHE	0	0.017	-0.004	15.102	-2.333	-2.333	0.000	0.000	0.000	0.000
25	A	22	ARG	1	0.860	0.922	15.582	25.496	25.496	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.816	-0.891	17.365	-30.044	-30.044	0.000	0.000	0.000	0.000
27	A	24	LYS	1	0.805	0.904	11.704	42.572	42.572	0.000	0.000	0.000	0.000
28	A	25	ASN	0	-0.048	-0.016	12.129	-2.054	-2.054	0.000	0.000	0.000	0.000
29	A	26	TRP	0	-0.005	-0.005	9.360	-1.600	-1.600	0.000	0.000	0.000	0.000
30	A	27	SER	0	0.012	0.006	12.284	4.067	4.067	0.000	0.000	0.000	0.000
31	A	28	PHE	0	-0.052	-0.040	13.849	-1.383	-1.383	0.000	0.000	0.000	0.000
32	A	29	ASP	-1	-0.686	-0.784	16.472	-32.420	-32.420	0.000	0.000	0.000	0.000
33	A	30	TYR	0	-0.036	-0.051	19.119	-0.498	-0.498	0.000	0.000	0.000	0.000
34	A	31	LEU	0	0.015	0.015	22.157	0.051	0.051	0.000	0.000	0.000	0.000
35	A	32	ASP	-1	-0.759	-0.837	23.892	-21.839	-21.839	0.000	0.000	0.000	0.000
36	A	33	THR	0	-0.025	-0.052	26.028	0.793	0.793	0.000	0.000	0.000	0.000
37	A	34	PRO	0	-0.054	-0.026	28.628	0.575	0.575	0.000	0.000	0.000	0.000
38	A	35	LYS	1	0.841	0.916	29.705	20.823	20.823	0.000	0.000	0.000	0.000
39	A	36	GLY	0	-0.015	-0.002	31.832	0.314	0.314	0.000	0.000	0.000	0.000
40	A	37	GLU	-1	-0.902	-0.945	26.607	-22.337	-22.337	0.000	0.000	0.000	0.000
41	A	38	LYS	1	0.863	0.924	25.527	21.097	21.097	0.000	0.000	0.000	0.000
42	A	39	LEU	0	-0.010	-0.001	19.020	-0.067	-0.067	0.000	0.000	0.000	0.000
43	A	40	GLU	-1	-0.861	-0.918	19.398	-28.225	-28.225	0.000	0.000	0.000	0.000
44	A	41	ARG	1	0.758	0.870	15.153	33.370	33.370	0.000	0.000	0.000	0.000
45	A	42	PRO	0	0.002	-0.011	15.187	0.878	0.878	0.000	0.000	0.000	0.000
46	A	43	LEU	0	0.038	0.009	15.319	-1.544	-1.544	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.820	-0.911	11.687	-38.431	-38.431	0.000	0.000	0.000	0.000
48	A	45	GLU	-1	-0.899	-0.933	10.335	-41.824	-41.824	0.000	0.000	0.000	0.000
49	A	46	TYR	0	-0.108	-0.072	11.077	-1.650	-1.650	0.000	0.000	0.000	0.000
50	A	47	SER	0	-0.018	-0.016	7.211	-0.925	-0.925	0.000	0.000	0.000	0.000
51	A	48	LEU	0	-0.017	-0.012	9.137	-1.298	-1.298	0.000	0.000	0.000	0.000
52	A	49	VAL	0	-0.010	0.003	12.244	1.504	1.504	0.000	0.000	0.000	0.000
53	A	50	VAL	0	-0.006	-0.008	16.011	0.132	0.132	0.000	0.000	0.000	0.000
54	A	51	LEU	0	-0.043	-0.003	18.715	0.705	0.705	0.000	0.000	0.000	0.000
55	A	52	LEU	0	0.023	0.003	22.297	0.137	0.137	0.000	0.000	0.000	0.000
56	A	53	GLY	0	0.041	0.018	24.875	0.419	0.419	0.000	0.000	0.000	0.000
57	A	54	GLY	0	0.050	0.027	28.551	-0.184	-0.184	0.000	0.000	0.000	0.000
58	A	55	TYR	0	0.013	0.002	31.918	0.060	0.060	0.000	0.000	0.000	0.000
59	A	56	MET	0	-0.070	-0.012	33.418	0.302	0.302	0.000	0.000	0.000	0.000
60	A	57	GLY	0	0.075	0.036	34.254	-0.370	-0.370	0.000	0.000	0.000	0.000
61	A	58	ALA	0	0.011	-0.009	32.500	-0.104	-0.104	0.000	0.000	0.000	0.000
62	A	59	TYR	0	0.021	0.008	33.726	-0.324	-0.324	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.801	-0.882	36.361	-15.371	-15.371	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.828	-0.941	33.527	-18.278	-18.278	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.970	-0.986	36.283	-15.132	-15.132	0.000	0.000	0.000	0.000
66	A	63	LYS	1	0.814	0.918	39.407	15.505	15.505	0.000	0.000	0.000	0.000
67	A	64	TYR	0	0.005	-0.006	34.700	0.112	0.112	0.000	0.000	0.000	0.000
68	A	65	PRO	0	0.036	0.013	34.622	-0.574	-0.574	0.000	0.000	0.000	0.000
69	A	66	PHE	0	0.023	0.016	30.566	-0.203	-0.203	0.000	0.000	0.000	0.000
70	A	67	LEU	0	0.036	0.014	29.918	-0.730	-0.730	0.000	0.000	0.000	0.000
71	A	68	LYS	1	0.908	0.956	29.863	16.278	16.278	0.000	0.000	0.000	0.000
72	A	69	TYR	0	0.017	0.013	23.872	-0.192	-0.192	0.000	0.000	0.000	0.000
73	A	70	GLU	-1	-0.691	-0.824	25.491	-23.149	-23.149	0.000	0.000	0.000	0.000
74	A	71	PHE	0	0.004	-0.004	25.063	-0.822	-0.822	0.000	0.000	0.000	0.000
75	A	72	GLN	0	-0.004	-0.001	25.669	-0.642	-0.642	0.000	0.000	0.000	0.000
76	A	73	LEU	0	0.044	0.026	20.987	-0.883	-0.883	0.000	0.000	0.000	0.000
77	A	74	ILE	0	-0.005	0.002	20.750	-1.442	-1.442	0.000	0.000	0.000	0.000
78	A	75	GLU	-1	-0.903	-0.956	21.266	-24.817	-24.817	0.000	0.000	0.000	0.000
79	A	76	GLU	-1	-0.960	-0.990	19.302	-29.280	-29.280	0.000	0.000	0.000	0.000
80	A	77	ILE	0	-0.018	-0.013	16.381	-1.584	-1.584	0.000	0.000	0.000	0.000
81	A	78	LEU	0	-0.023	-0.012	16.537	-1.985	-1.985	0.000	0.000	0.000	0.000
82	A	79	LYS	1	0.922	0.966	18.036	26.281	26.281	0.000	0.000	0.000	0.000
83	A	80	LYS	1	0.780	0.888	14.078	33.306	33.306	0.000	0.000	0.000	0.000
84	A	81	GLU	-1	-0.974	-0.974	13.203	-43.758	-43.758	0.000	0.000	0.000	0.000
85	A	82	ILE	0	-0.009	0.004	11.873	-3.812	-3.812	0.000	0.000	0.000	0.000
86	A	83	PRO	0	-0.039	-0.013	9.506	2.959	2.959	0.000	0.000	0.000	0.000
87	A	84	PHE	0	0.032	0.011	12.825	1.021	1.021	0.000	0.000	0.000	0.000
88	A	85	LEU	0	0.028	-0.004	16.273	0.353	0.353	0.000	0.000	0.000	0.000
89	A	86	GLY	0	0.030	0.025	18.675	0.562	0.562	0.000	0.000	0.000	0.000
90	A	87	ILE	0	-0.016	-0.020	21.326	0.223	0.223	0.000	0.000	0.000	0.000
91	A	88	CYS	-1	-0.753	-0.807	24.541	-19.982	-19.982	0.000	0.000	0.000	0.000
92	A	89	LEU	0	0.016	0.023	28.341	-0.312	-0.312	0.000	0.000	0.000	0.000
93	A	90	GLY	0	0.056	0.011	25.026	0.031	0.031	0.000	0.000	0.000	0.000
94	A	91	SER	0	-0.093	-0.057	25.156	-0.512	-0.512	0.000	0.000	0.000	0.000
95	A	92	GLN	0	0.047	0.016	26.187	0.125	0.125	0.000	0.000	0.000	0.000
96	A	93	MET	0	-0.050	-0.013	26.680	0.307	0.307	0.000	0.000	0.000	0.000
97	A	94	LEU	0	0.030	0.019	21.617	0.031	0.031	0.000	0.000	0.000	0.000
98	A	95	ALA	0	-0.015	-0.018	25.329	0.031	0.031	0.000	0.000	0.000	0.000
99	A	96	LYS	1	0.800	0.912	28.210	19.224	19.224	0.000	0.000	0.000	0.000
100	A	97	VAL	0	0.007	0.015	25.087	0.341	0.341	0.000	0.000	0.000	0.000
101	A	98	LEU	0	-0.061	-0.032	23.284	-0.102	-0.102	0.000	0.000	0.000	0.000
102	A	99	GLY	0	-0.023	-0.009	27.345	0.122	0.122	0.000	0.000	0.000	0.000
103	A	100	ALA	0	-0.053	-0.016	30.884	0.616	0.616	0.000	0.000	0.000	0.000
104	A	101	SER	0	-0.011	-0.010	32.649	0.072	0.072	0.000	0.000	0.000	0.000
105	A	102	VAL	0	-0.013	-0.007	32.381	-0.383	-0.383	0.000	0.000	0.000	0.000
106	A	103	TYR	0	-0.086	-0.074	35.280	0.666	0.666	0.000	0.000	0.000	0.000
107	A	104	ARG	1	1.024	1.026	38.085	14.133	14.133	0.000	0.000	0.000	0.000
108	A	105	GLY	0	0.030	0.011	39.566	0.196	0.196	0.000	0.000	0.000	0.000
109	A	106	LYS	1	0.821	0.890	40.194	15.323	15.323	0.000	0.000	0.000	0.000
110	A	107	ASN	0	0.009	0.011	41.133	0.696	0.696	0.000	0.000	0.000	0.000
111	A	108	GLY	0	-0.001	-0.005	43.132	0.018	0.018	0.000	0.000	0.000	0.000
112	A	109	GLU	-1	-0.852	-0.910	39.938	-15.523	-15.523	0.000	0.000	0.000	0.000
113	A	110	GLU	-1	-0.855	-0.912	35.396	-17.481	-17.481	0.000	0.000	0.000	0.000
114	A	111	ILE	0	0.003	0.002	36.691	-0.413	-0.413	0.000	0.000	0.000	0.000
115	A	112	GLY	0	0.027	0.011	36.358	0.476	0.476	0.000	0.000	0.000	0.000
116	A	113	TRP	0	-0.068	-0.036	30.559	-0.681	-0.681	0.000	0.000	0.000	0.000
117	A	114	TYR	0	0.043	0.019	34.663	0.569	0.569	0.000	0.000	0.000	0.000
118	A	115	PHE	0	-0.048	-0.031	33.525	-0.309	-0.309	0.000	0.000	0.000	0.000
119	A	116	VAL	0	0.005	0.014	28.771	0.201	0.201	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.856	-0.947	30.681	-18.527	-18.527	0.000	0.000	0.000	0.000
121	A	118	LYS	1	0.801	0.904	22.552	25.462	25.462	0.000	0.000	0.000	0.000
122	A	119	VAL	0	-0.033	-0.025	27.552	0.464	0.464	0.000	0.000	0.000	0.000
123	A	120	SER	0	0.005	-0.002	23.739	-0.449	-0.449	0.000	0.000	0.000	0.000
124	A	121	ASP	-1	-0.822	-0.897	21.349	-28.766	-28.766	0.000	0.000	0.000	0.000
125	A	122	ASN	0	0.040	0.017	18.270	-2.497	-2.497	0.000	0.000	0.000	0.000
126	A	123	LYS	1	0.978	0.981	11.006	48.407	48.407	0.000	0.000	0.000	0.000
127	A	124	PHE	0	-0.018	-0.005	12.035	-1.157	-1.157	0.000	0.000	0.000	0.000
128	A	125	PHE	0	0.029	0.004	16.006	0.041	0.041	0.000	0.000	0.000	0.000
129	A	126	ARG	1	0.843	0.920	16.840	33.136	33.136	0.000	0.000	0.000	0.000
130	A	127	GLU	-1	-0.760	-0.853	17.114	-33.269	-33.269	0.000	0.000	0.000	0.000
131	A	128	PHE	0	-0.011	0.001	19.226	1.224	1.224	0.000	0.000	0.000	0.000
132	A	129	PRO	0	0.006	0.011	23.130	0.158	0.158	0.000	0.000	0.000	0.000
133	A	130	ASP	-1	-0.863	-0.943	26.691	-21.577	-21.577	0.000	0.000	0.000	0.000
134	A	131	ARG	1	0.915	0.968	29.015	17.700	17.700	0.000	0.000	0.000	0.000
135	A	132	LEU	0	-0.021	0.001	25.858	0.005	0.005	0.000	0.000	0.000	0.000
136	A	133	ARG	1	0.861	0.934	29.999	18.065	18.065	0.000	0.000	0.000	0.000
137	A	134	VAL	0	-0.005	-0.006	28.141	-0.666	-0.666	0.000	0.000	0.000	0.000
138	A	135	PHE	0	0.029	0.015	30.054	0.784	0.784	0.000	0.000	0.000	0.000
139	A	136	GLN	0	-0.010	-0.022	30.839	-0.880	-0.880	0.000	0.000	0.000	0.000
140	A	137	TRP	0	0.041	-0.006	33.234	0.248	0.248	0.000	0.000	0.000	0.000
141	A	138	HIS	1	0.830	0.919	33.269	18.156	18.156	0.000	0.000	0.000	0.000
142	A	139	GLY	0	0.054	0.022	35.406	0.349	0.349	0.000	0.000	0.000	0.000
143	A	140	ASP	-1	-0.906	-0.940	35.348	-16.455	-16.455	0.000	0.000	0.000	0.000
144	A	141	THR	0	-0.029	-0.016	34.047	-0.460	-0.460	0.000	0.000	0.000	0.000
145	A	142	PHE	0	0.028	0.011	28.741	0.143	0.143	0.000	0.000	0.000	0.000
146	A	143	ASP	-1	-0.804	-0.863	33.791	-17.143	-17.143	0.000	0.000	0.000	0.000
147	A	144	LEU	0	-0.007	-0.010	28.081	-0.583	-0.583	0.000	0.000	0.000	0.000
148	A	145	PRO	0	0.011	0.015	27.363	0.367	0.367	0.000	0.000	0.000	0.000
149	A	146	ARG	1	0.968	0.978	28.994	19.790	19.790	0.000	0.000	0.000	0.000
150	A	147	ARG	1	0.858	0.929	25.390	23.882	23.882	0.000	0.000	0.000	0.000
151	A	148	ALA	0	-0.001	0.012	24.502	-1.147	-1.147	0.000	0.000	0.000	0.000
152	A	149	THR	0	-0.019	-0.003	22.898	0.774	0.774	0.000	0.000	0.000	0.000
153	A	150	ARG	1	0.838	0.901	24.581	18.670	18.670	0.000	0.000	0.000	0.000
154	A	151	VAL	0	-0.052	-0.039	21.919	-0.247	-0.247	0.000	0.000	0.000	0.000
155	A	152	PHE	0	0.006	0.003	23.072	0.163	0.163	0.000	0.000	0.000	0.000
156	A	153	THR	0	-0.017	-0.023	28.016	0.361	0.361	0.000	0.000	0.000	0.000
157	A	154	SER	0	0.020	0.003	31.838	-0.155	-0.155	0.000	0.000	0.000	0.000
158	A	155	GLU	-1	-0.939	-0.960	34.888	-15.024	-15.024	0.000	0.000	0.000	0.000
159	A	156	LYS	1	0.869	0.958	38.205	15.726	15.726	0.000	0.000	0.000	0.000
160	A	157	TYR	0	-0.037	-0.037	35.515	0.350	0.350	0.000	0.000	0.000	0.000
161	A	158	GLU	-1	-0.789	-0.871	34.538	-18.257	-18.257	0.000	0.000	0.000	0.000
162	A	159	ASN	0	-0.002	0.013	31.170	-0.909	-0.909	0.000	0.000	0.000	0.000
163	A	160	GLN	0	0.004	-0.011	30.106	-0.314	-0.314	0.000	0.000	0.000	0.000
164	A	161	GLY	0	0.026	0.004	25.943	-0.523	-0.523	0.000	0.000	0.000	0.000
165	A	162	PHE	0	-0.033	-0.002	24.375	0.410	0.410	0.000	0.000	0.000	0.000
166	A	163	VAL	0	0.021	0.011	18.455	-0.908	-0.908	0.000	0.000	0.000	0.000
167	A	164	TYR	0	0.006	-0.001	20.532	1.585	1.585	0.000	0.000	0.000	0.000
168	A	165	GLY	0	0.028	0.015	17.845	-0.826	-0.826	0.000	0.000	0.000	0.000
169	A	166	LYS	1	0.886	0.929	10.251	51.502	51.502	0.000	0.000	0.000	0.000
170	A	167	ALA	0	0.037	0.039	15.175	-1.086	-1.086	0.000	0.000	0.000	0.000
171	A	168	VAL	0	-0.030	-0.023	17.392	1.121	1.121	0.000	0.000	0.000	0.000
172	A	169	GLY	0	0.039	0.019	20.112	0.153	0.153	0.000	0.000	0.000	0.000
173	A	170	LEU	0	-0.080	-0.030	22.073	0.339	0.339	0.000	0.000	0.000	0.000
174	A	171	GLN	0	-0.005	-0.013	25.221	0.063	0.063	0.000	0.000	0.000	0.000
175	A	172	PHE	0	-0.002	0.004	25.347	0.382	0.382	0.000	0.000	0.000	0.000
176	A	173	HIS	1	0.774	0.814	26.523	20.633	20.633	0.000	0.000	0.000	0.000
177	A	174	ILE	0	-0.008	-0.023	21.492	0.527	0.527	0.000	0.000	0.000	0.000
178	A	175	GLU	-1	-0.753	-0.866	22.997	-23.974	-23.974	0.000	0.000	0.000	0.000
179	A	176	VAL	0	-0.016	-0.006	24.642	0.115	0.115	0.000	0.000	0.000	0.000
180	A	177	GLY	0	0.056	0.024	27.628	0.406	0.406	0.000	0.000	0.000	0.000
181	A	178	ALA	0	0.010	-0.008	29.039	0.473	0.473	0.000	0.000	0.000	0.000
182	A	179	ARG	1	0.832	0.898	25.222	23.596	23.596	0.000	0.000	0.000	0.000
183	A	180	THR	0	0.017	0.010	27.411	0.342	0.342	0.000	0.000	0.000	0.000
184	A	181	MET	0	0.001	0.016	30.534	0.564	0.564	0.000	0.000	0.000	0.000
185	A	182	LYS	1	0.939	0.966	33.547	17.460	17.460	0.000	0.000	0.000	0.000
186	A	183	ARG	1	0.928	0.975	32.420	18.321	18.321	0.000	0.000	0.000	0.000
187	A	184	TRP	0	0.046	0.017	29.618	0.478	0.478	0.000	0.000	0.000	0.000
188	A	185	ILE	0	-0.038	-0.027	35.273	0.383	0.383	0.000	0.000	0.000	0.000
189	A	186	GLU	-1	-0.878	-0.912	38.359	-14.188	-14.188	0.000	0.000	0.000	0.000
190	A	187	ALA	0	-0.036	-0.019	36.647	0.306	0.306	0.000	0.000	0.000	0.000
191	A	188	TYR	0	-0.063	-0.067	33.988	0.341	0.341	0.000	0.000	0.000	0.000
192	A	189	LYS	1	0.895	0.950	39.942	14.145	14.145	0.000	0.000	0.000	0.000
193	A	190	ASP	-1	-0.833	-0.924	42.993	-13.457	-13.457	0.000	0.000	0.000	0.000
194	A	191	GLU	-1	-0.881	-0.934	39.834	-15.464	-15.464	0.000	0.000	0.000	0.000
195	A	192	LEU	0	-0.022	-0.012	39.547	0.123	0.123	0.000	0.000	0.000	0.000
196	A	193	GLU	-1	-0.912	-0.952	43.611	-12.846	-12.846	0.000	0.000	0.000	0.000
197	A	194	LYS	1	0.898	0.950	46.740	13.069	13.069	0.000	0.000	0.000	0.000
198	A	195	LYS	1	0.732	0.839	41.318	15.277	15.277	0.000	0.000	0.000	0.000
199	A	196	LYS	1	0.896	0.955	46.508	12.297	12.297	0.000	0.000	0.000	0.000
200	A	197	ILE	0	-0.015	0.005	41.096	0.046	0.046	0.000	0.000	0.000	0.000
201	A	198	ASP	-1	-0.774	-0.893	44.024	-14.057	-14.057	0.000	0.000	0.000	0.000
202	A	199	PRO	0	0.052	0.016	40.977	-0.370	-0.370	0.000	0.000	0.000	0.000
203	A	200	ARG	1	0.773	0.855	40.378	13.695	13.695	0.000	0.000	0.000	0.000
204	A	201	LEU	0	-0.001	0.007	40.990	-0.291	-0.291	0.000	0.000	0.000	0.000
205	A	202	LEU	0	-0.017	0.009	37.225	-0.469	-0.469	0.000	0.000	0.000	0.000
206	A	203	LEU	0	0.015	0.011	35.733	-0.635	-0.635	0.000	0.000	0.000	0.000
207	A	204	GLU	-1	-0.770	-0.870	36.529	-15.010	-15.010	0.000	0.000	0.000	0.000
208	A	205	THR	0	-0.056	-0.035	35.088	-0.174	-0.174	0.000	0.000	0.000	0.000
209	A	206	ALA	0	-0.016	-0.010	32.520	-0.509	-0.509	0.000	0.000	0.000	0.000
210	A	207	GLU	-1	-0.921	-0.981	32.135	-17.444	-17.444	0.000	0.000	0.000	0.000
211	A	208	ARG	1	0.873	0.958	33.371	17.249	17.249	0.000	0.000	0.000	0.000
212	A	209	GLU	-1	-0.841	-0.922	30.796	-19.130	-19.130	0.000	0.000	0.000	0.000
213	A	210	GLU	-1	-0.836	-0.910	28.091	-21.583	-21.583	0.000	0.000	0.000	0.000
214	A	211	LYS	1	0.938	0.967	26.281	21.578	21.578	0.000	0.000	0.000	0.000
215	A	212	VAL	0	-0.013	-0.005	25.247	-0.964	-0.964	0.000	0.000	0.000	0.000
216	A	213	LEU	0	0.015	0.012	24.189	-1.197	-1.197	0.000	0.000	0.000	0.000
217	A	214	LYS	1	0.916	0.951	21.258	25.589	25.589	0.000	0.000	0.000	0.000
218	A	215	GLY	0	-0.016	-0.004	20.607	-1.537	-1.537	0.000	0.000	0.000	0.000
219	A	216	LEU	0	0.010	0.011	19.387	-1.660	-1.660	0.000	0.000	0.000	0.000
220	A	217	LEU	0	0.012	0.011	18.878	-1.453	-1.453	0.000	0.000	0.000	0.000
221	A	218	ARG	1	0.819	0.890	16.324	29.041	29.041	0.000	0.000	0.000	0.000
222	A	219	SER	0	0.005	-0.006	14.890	-2.535	-2.535	0.000	0.000	0.000	0.000
223	A	220	LEU	0	-0.020	-0.004	14.369	-2.193	-2.193	0.000	0.000	0.000	0.000
224	A	221	LEU	0	-0.004	-0.011	13.552	-2.216	-2.216	0.000	0.000	0.000	0.000
225	A	222	GLU	-1	-0.877	-0.940	10.638	-46.013	-46.013	0.000	0.000	0.000	0.000
226	A	223	ARG	1	0.812	0.874	9.307	34.755	34.755	0.000	0.000	0.000	0.000
227	A	224	MET	0	-0.085	-0.028	10.518	-1.336	-1.336	0.000	0.000	0.000	0.000
228	A	225	VAL	0	-0.032	-0.020	7.402	-0.644	-0.644	0.000	0.000	0.000	0.000
229	A	226	GLU	-1	-0.964	-0.968	5.721	-73.217	-73.217	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)