FMO DATABASE

FMODB ID: 4GG8N

Calculation Name: 1V3Y-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

Ligand 3-letter code: OCS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V3Y

Chain ID: A

ChEMBL ID:

UniProt ID: P43522

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	182
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2053860.927025
FMO2-HF: Nuclear repulsion	1980633.536978
FMO2-HF: Total energy	-73227.390046
FMO2-MP2: Total energy	-73442.53269

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.
-294.541	-295.05	28.666	-15.38	-12.778	-0.164

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 : 0.709 / q_NPA : 0.832

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	TYR	0	-0.013	-0.014	3.864	5.501	6.935	-0.011	-0.588	-0.835	0.000
28	A	28	ARG	1	0.838	0.903	3.311	37.460	37.793	0.015	-0.067	-0.281	0.000
31	A	31	GLU	-1	-0.828	-0.907	4.578	-32.173	-32.063	-0.001	-0.004	-0.106	0.000
32	A	32	ASP	-1	-0.839	-0.917	2.697	-74.408	-71.152	1.861	-2.083	-3.034	-0.023
33	A	33	MET	0	-0.085	-0.024	4.053	-0.268	-0.260	-0.001	-0.007	0.001	0.000
35	A	35	GLU	-1	-0.807	-0.882	1.764	-138.201	-143.851	26.803	-12.631	-8.523	-0.141
4	A	4	PRO	0	-0.008	-0.015	6.669	2.093	2.093	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.006	0.008	9.981	1.079	1.079	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.834	0.917	12.598	22.391	22.391	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.080	0.051	15.884	0.387	0.387	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.048	-0.043	19.047	0.437	0.437	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.040	0.008	22.577	0.452	0.452	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.751	-0.846	17.936	-16.549	-16.549	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.009	-0.018	21.332	0.062	0.062	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.074	-0.032	17.398	0.499	0.499	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.007	-0.001	17.893	0.077	0.077	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.751	0.842	21.097	12.339	12.339	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.879	0.950	21.199	13.997	13.997	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.855	0.928	23.209	11.219	11.219	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.016	0.001	19.832	0.108	0.108	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.901	0.934	21.095	12.812	12.812	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.025	0.000	20.661	-0.710	-0.710	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.026	0.001	17.276	-0.315	-0.315	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.940	-0.962	19.705	-11.814	-11.814	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.834	-0.907	18.549	-15.506	-15.506	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.011	-0.017	16.815	-0.677	-0.677	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.061	-0.030	15.079	-1.450	-1.450	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.018	0.009	11.728	-0.737	-0.737	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.036	-0.008	10.690	-2.436	-2.436	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.922	0.957	9.446	20.003	20.003	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.034	0.021	6.185	-4.372	-4.372	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.028	0.005	7.705	-2.103	-2.103	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.002	0.000	7.426	1.861	1.861	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.007	-0.017	5.645	1.501	1.501	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.067	-0.015	7.164	4.236	4.236	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.017	-0.010	7.902	3.184	3.184	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.836	-0.911	6.303	-41.274	-41.274	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.022	-0.017	8.920	3.053	3.053	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.747	0.883	11.240	28.439	28.439	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.032	0.040	13.412	1.750	1.750	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.009	-0.001	15.209	-0.184	-0.184	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.001	-0.026	15.769	0.651	0.651	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.004	0.012	10.221	-0.491	-0.491	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.029	0.007	13.684	-0.411	-0.411	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.031	0.015	12.775	-0.745	-0.745	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.029	-0.020	13.671	-0.674	-0.674	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.033	-0.014	14.520	0.052	0.052	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.042	0.039	8.599	-0.479	-0.479	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.025	-0.019	11.867	-0.333	-0.333	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.001	0.009	10.412	1.174	1.174	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.005	-0.004	14.640	0.718	0.718	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.014	-0.004	14.583	0.075	0.075	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.808	0.884	17.592	12.619	12.619	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.056	0.019	12.191	0.506	0.506	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.013	-0.008	14.725	-0.264	-0.264	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.006	0.017	10.623	0.553	0.553	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.019	0.001	13.960	0.211	0.211	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.005	0.005	13.697	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.779	-0.884	16.903	-13.200	-13.200	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.040	-0.044	12.898	0.348	0.348	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.005	0.006	18.860	0.649	0.649	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.861	-0.924	17.073	-17.041	-17.041	0.000	0.000	0.000	0.000
65	A	65	GLU	0	-0.097	-0.086	12.157	-0.739	-0.739	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.046	0.012	12.988	-1.458	-1.458	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.782	-0.867	10.943	-29.577	-29.577	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.043	-0.018	12.151	1.627	1.627	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.978	-0.984	12.495	-18.741	-18.741	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.936	-0.963	8.125	-27.450	-27.450	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.750	-0.870	7.525	-37.501	-37.501	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.705	0.826	5.973	38.927	38.927	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.011	0.015	9.667	0.520	0.520	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.036	-0.026	12.309	2.017	2.017	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.787	0.865	7.533	28.780	28.780	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.860	-0.904	11.707	-22.096	-22.096	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.061	-0.024	14.638	1.263	1.263	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.028	0.003	13.991	0.796	0.796	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.897	0.947	17.065	12.998	12.998	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.839	0.904	18.396	14.153	14.153	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.057	0.031	12.017	-0.466	-0.466	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.085	-0.052	15.445	0.981	0.981	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.049	0.027	12.227	-1.131	-1.131	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.048	-0.025	15.018	1.278	1.278	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.049	0.025	17.434	-0.409	-0.409	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.056	-0.045	18.950	0.470	0.470	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.001	0.009	20.786	0.565	0.565	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.008	-0.011	23.679	0.211	0.211	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.021	-0.005	27.066	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.050	-0.031	29.299	0.294	0.294	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.082	-0.061	32.128	0.415	0.415	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.910	0.949	31.159	9.470	9.470	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.799	-0.861	34.314	-8.044	-8.044	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.086	0.044	35.350	-0.252	-0.252	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.063	-0.042	35.977	-0.135	-0.135	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.033	0.020	33.336	0.185	0.185	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.884	-0.942	33.433	-8.990	-8.990	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.022	-0.005	31.431	0.056	0.056	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.018	-0.008	27.178	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.763	-0.825	25.276	-12.824	-12.824	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.111	0.053	23.657	0.538	0.538	0.000	0.000	0.000	0.000
102	A	102	CYS	-1	-0.941	-0.904	20.197	-16.773	-16.773	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.081	0.045	13.772	0.383	0.383	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.011	-0.003	17.178	-0.468	-0.468	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.097	-0.050	18.939	0.754	0.754	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.046	0.038	18.268	0.488	0.488	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.033	0.009	20.348	0.477	0.477	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.057	-0.018	23.127	0.725	0.725	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.022	-0.003	22.525	-0.490	-0.490	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.031	-0.022	27.467	0.496	0.496	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.888	-0.956	29.686	-10.315	-10.315	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.857	-0.924	31.947	-8.696	-8.696	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.018	-0.007	28.848	0.224	0.224	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.019	0.011	31.881	-0.082	-0.082	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.696	0.799	26.317	11.653	11.653	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.041	-0.018	31.510	0.324	0.324	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.934	-0.954	31.230	-9.310	-9.310	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.891	0.922	31.773	8.664	8.664	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.052	-0.029	26.360	0.182	0.182	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.862	0.936	29.565	9.299	9.299	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.031	-0.025	24.155	0.029	0.029	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.851	-0.912	26.618	-10.102	-10.102	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.017	-0.023	19.636	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.030	-0.007	20.965	0.530	0.530	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.740	-0.846	17.661	-15.492	-15.492	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.832	-0.932	12.510	-18.865	-18.865	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.895	-0.941	15.181	-15.981	-15.981	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.000	0.009	17.666	0.725	0.725	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.739	0.845	18.022	15.614	15.614	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.026	0.016	22.354	-0.296	-0.296	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.853	0.920	21.830	12.452	12.452	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.032	0.009	24.979	0.051	0.051	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.018	0.005	22.901	0.024	0.024	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.836	-0.910	26.845	-9.299	-9.299	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.021	-0.007	23.440	-0.230	-0.230	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.894	-0.958	27.983	-9.527	-9.527	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.027	0.013	28.354	-0.401	-0.401	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.017	0.001	21.734	-0.215	-0.215	0.000	0.000	0.000	0.000
139	A	139	MET	0	0.045	0.032	19.977	-0.337	-0.337	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.027	0.026	24.332	-0.343	-0.343	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.824	0.914	25.530	11.138	11.138	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.017	0.010	19.691	-0.122	-0.122	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.033	-0.002	20.447	-0.422	-0.422	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.053	-0.042	22.789	0.350	0.350	0.000	0.000	0.000	0.000
145	A	145	HIS	1	0.775	0.843	20.395	15.036	15.036	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.808	-0.921	17.493	-18.116	-18.116	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.012	-0.013	20.273	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.753	-0.838	22.933	-11.664	-11.664	0.000	0.000	0.000	0.000
149	A	149	HIS	1	0.870	0.931	18.455	16.385	16.385	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.033	0.008	17.983	-0.159	-0.159	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.831	-0.893	21.555	-11.755	-11.755	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.007	0.024	23.541	0.532	0.532	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.035	-0.012	24.676	0.363	0.363	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.019	-0.001	22.754	-0.731	-0.731	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.039	0.015	24.311	0.521	0.521	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.055	0.028	26.444	0.494	0.494	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.829	-0.903	28.539	-10.841	-10.841	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.812	0.884	28.618	11.296	11.296	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.003	0.027	31.997	0.255	0.255	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.020	0.002	34.434	0.111	0.111	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.838	0.905	38.018	7.694	7.694	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.036	0.008	38.879	-0.108	-0.108	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.869	0.940	36.541	8.555	8.555	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.918	0.979	33.452	9.070	9.070	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.843	-0.914	35.037	-8.160	-8.160	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.017	0.012	37.338	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.005	0.005	27.742	-0.054	-0.054	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.010	-0.010	31.311	-0.217	-0.217	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.834	-0.910	33.715	-8.532	-8.532	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.039	-0.013	34.627	0.015	0.015	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.015	-0.018	29.569	-0.182	-0.182	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.840	0.911	30.323	8.299	8.299	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.014	-0.006	31.392	-0.133	-0.133	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.779	-0.888	25.280	-12.636	-12.636	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.035	0.001	26.243	-0.447	-0.447	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.003	-0.017	27.240	-0.239	-0.239	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.794	0.894	20.965	14.039	14.039	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.023	0.000	22.477	-0.273	-0.273	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.019	-0.022	23.013	-0.110	-0.110	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.810	0.907	25.378	11.027	11.027	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.908	-0.938	18.832	-15.989	-15.989	0.000	0.000	0.000	0.000
182	A	182	ALA	-1	-0.968	-0.962	19.413	-15.882	-15.882	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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