FMO DATABASE

FMODB ID: KV9J3

Calculation Name: 1V2A-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glutathione sulfonic acid

Ligand 3-letter code: GTS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V2A

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BHB0

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	-2517899.652815
FMO2-HF: Nuclear repulsion	2434845.805942
FMO2-HF: Total energy	-83053.846873
FMO2-MP2: Total energy	-83298.069632

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.
-104.681	-94.332	27.624	-13.326	-24.647	-0.123

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 : 0.795 / q_NPA : 0.919

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	-0.024	-0.043	3.440	0.111	2.134	0.013	-0.844	-1.191	-0.001
19	A	19	ALA	0	-0.007	-0.009	5.775	-0.247	-0.177	-0.001	-0.007	-0.062	0.000
24	A	24	ILE	0	-0.047	-0.014	2.687	-2.503	-2.868	2.912	-0.501	-2.046	-0.003
25	A	25	THR	0	-0.009	-0.004	4.548	1.233	1.511	-0.001	-0.031	-0.246	0.000
26	A	26	LEU	0	0.022	0.002	2.337	-13.978	-14.523	6.328	-1.663	-4.121	-0.010
27	A	27	ASN	0	-0.009	-0.013	3.507	9.972	10.814	0.006	-0.185	-0.664	0.001
54	A	54	LEU	0	-0.040	-0.012	2.307	-3.729	-2.904	2.158	-0.628	-2.355	0.000
55	A	55	VAL	0	0.030	0.012	3.703	4.527	4.889	0.000	-0.124	-0.238	0.000
56	A	56	ASP	-1	-0.749	-0.868	2.260	-114.666	-108.376	10.069	-8.209	-8.150	-0.093
57	A	57	ASN	0	-0.029	-0.005	3.235	10.138	9.956	0.055	0.398	-0.270	-0.001
70	A	70	TYR	0	0.015	-0.011	4.492	1.934	2.160	0.000	-0.030	-0.197	0.000
71	A	71	LEU	0	-0.003	-0.005	2.907	-1.903	-2.628	3.039	-0.381	-1.932	-0.001
75	A	75	TYR	0	-0.059	-0.072	2.691	-4.044	-2.794	3.046	-1.121	-3.175	-0.015
4	A	4	TYR	0	0.021	0.020	5.460	3.573	3.573	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.013	-0.023	9.146	1.032	1.032	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.080	0.022	11.124	0.579	0.579	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.021	0.008	13.654	-0.193	-0.193	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.059	0.050	14.820	0.150	0.150	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.012	-0.002	15.304	0.881	0.881	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.046	0.018	15.555	-0.883	-0.883	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.009	0.005	15.217	-0.720	-0.720	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.056	0.001	11.563	-1.207	-1.207	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.023	0.029	11.028	-1.362	-1.362	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.036	0.013	12.254	-0.526	-0.526	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.038	0.004	7.129	-0.154	-0.154	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.005	0.013	7.717	-1.754	-1.754	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.002	0.001	9.277	-0.300	-0.300	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.002	0.006	7.239	0.319	0.319	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.844	0.912	7.335	18.918	18.918	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.807	0.906	10.747	16.228	16.228	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.048	-0.017	7.454	0.938	0.938	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	0.015	8.283	-0.698	-0.698	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.019	0.008	5.588	0.406	0.406	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.844	0.919	6.958	42.036	42.036	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.913	0.954	9.884	24.971	24.971	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.012	-0.003	12.088	-0.213	-0.213	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.021	0.004	14.558	0.691	0.691	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.004	-0.016	16.356	0.154	0.154	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.038	-0.013	18.659	0.772	0.772	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.820	-0.897	20.429	-13.441	-13.441	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.062	-0.057	21.165	-0.526	-0.526	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.002	0.013	19.857	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.832	-0.924	16.735	-18.255	-18.255	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.946	0.983	16.579	12.194	12.194	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.882	-0.921	18.033	-15.724	-15.724	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.014	-0.002	14.222	-0.479	-0.479	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.019	-0.006	12.008	-1.121	-1.121	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.042	-0.047	13.969	-0.334	-0.334	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.812	0.923	14.106	16.920	16.920	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.045	0.001	9.188	-0.716	-0.716	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.042	0.011	12.062	0.956	0.956	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.031	0.022	13.775	0.626	0.626	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.006	-0.001	16.882	0.587	0.587	0.000	0.000	0.000	0.000
49	A	49	HIS	1	0.841	0.923	15.368	15.675	15.675	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.011	0.010	15.082	0.361	0.361	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.005	0.014	12.364	-1.475	-1.475	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.019	-0.020	9.309	1.244	1.244	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.017	-0.011	8.288	1.539	1.539	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.012	0.015	5.264	5.819	5.819	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.011	0.012	6.849	4.235	4.235	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.013	-0.013	6.501	-5.277	-5.277	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.012	0.002	7.433	2.459	2.459	0.000	0.000	0.000	0.000
62	A	62	TRP	0	0.021	-0.001	8.297	-2.127	-2.127	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.864	-0.934	11.048	-15.809	-15.809	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.000	0.004	11.523	-1.069	-1.069	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.024	-0.046	11.570	-1.141	-1.141	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.031	0.021	12.353	-0.154	-0.154	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.028	-0.009	6.489	-1.344	-1.344	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.004	-0.005	7.806	-1.455	-1.455	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.016	-0.005	9.693	-0.267	-0.267	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.019	-0.014	6.122	-0.321	-0.321	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.961	-0.988	9.073	-18.660	-18.660	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.065	-0.025	5.449	0.902	0.902	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.003	0.021	6.158	1.128	1.128	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.828	0.895	8.697	23.212	23.212	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.856	-0.896	12.283	-15.195	-15.195	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.788	-0.897	13.604	-16.371	-16.371	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.039	-0.033	15.925	0.442	0.442	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.052	0.024	11.812	0.390	0.390	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.041	-0.048	14.521	0.161	0.161	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.063	0.049	16.281	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.887	0.929	15.687	15.675	15.675	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.824	-0.893	20.443	-10.156	-10.156	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.007	-0.001	23.854	-0.108	-0.108	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.904	0.954	25.332	9.441	9.441	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.046	0.033	22.454	0.122	0.122	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.852	0.919	16.252	14.747	14.747	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.036	-0.027	22.148	-0.180	-0.180	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.041	0.033	25.018	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.033	0.008	18.465	-0.120	-0.120	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.040	0.026	19.995	-0.700	-0.700	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.003	0.019	21.756	0.109	0.109	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.781	0.854	22.238	10.509	10.509	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.009	0.010	16.746	-0.048	-0.048	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.001	-0.017	20.446	-0.093	-0.093	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.034	-0.002	22.984	0.283	0.283	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.733	-0.834	19.728	-13.256	-13.256	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.001	0.008	18.896	0.299	0.299	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.011	0.006	22.138	0.244	0.244	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.113	-0.066	25.678	0.682	0.682	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.002	0.005	24.711	0.212	0.212	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.077	0.026	20.469	0.100	0.100	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.809	0.917	24.017	10.953	10.953	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.864	0.916	25.991	9.580	9.580	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.014	0.003	25.485	0.267	0.267	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.007	-0.002	22.887	0.135	0.135	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.867	-0.924	26.011	-10.139	-10.139	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.014	0.002	29.339	0.244	0.244	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.003	0.007	25.382	0.196	0.196	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.015	-0.011	24.528	0.176	0.176	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.007	0.015	29.209	0.107	0.107	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.034	0.011	30.654	0.205	0.205	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.045	-0.011	25.705	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.842	0.934	30.440	9.755	9.755	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.914	0.974	33.818	8.089	8.089	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.942	-0.979	35.503	-8.096	-8.096	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.009	-0.018	36.787	-0.262	-0.262	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.011	0.004	34.923	0.025	0.025	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.001	0.003	37.333	0.105	0.105	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.867	-0.950	39.081	-7.123	-7.123	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.892	-0.944	40.510	-7.145	-7.145	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.069	-0.039	34.198	-0.088	-0.088	0.000	0.000	0.000	0.000
125	A	125	MET	0	0.014	0.004	34.811	-0.328	-0.328	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.885	-0.928	36.635	-7.387	-7.387	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.891	0.950	32.988	8.666	8.666	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.021	0.029	30.443	-0.264	-0.264	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.861	0.914	32.528	7.674	7.674	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.051	0.016	34.458	-0.066	-0.066	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.067	-0.031	29.686	-0.081	-0.081	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.015	0.005	28.839	-0.250	-0.250	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.778	-0.878	31.263	-8.133	-8.133	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.015	-0.002	31.021	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.020	0.017	25.695	-0.121	-0.121	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.724	-0.845	29.335	-8.766	-8.766	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.035	-0.004	32.160	0.142	0.142	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.005	-0.013	27.251	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.036	-0.006	26.655	-0.128	-0.128	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.082	-0.069	29.645	0.229	0.229	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.857	-0.907	30.705	-9.225	-9.225	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.873	0.945	27.529	9.743	9.743	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.007	0.012	27.863	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.047	-0.038	22.450	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.020	0.016	22.540	0.284	0.284	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.015	-0.015	22.117	0.322	0.322	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.021	-0.004	22.858	0.097	0.097	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.881	-0.951	24.830	-9.637	-9.637	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.064	-0.043	19.809	0.556	0.556	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.017	0.013	16.804	-0.136	-0.136	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.044	-0.041	17.525	-0.371	-0.371	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.042	-0.009	13.093	-0.096	-0.096	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.005	0.003	15.624	-0.200	-0.200	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.734	-0.838	18.819	-12.449	-12.449	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.021	0.009	12.962	0.115	0.115	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.073	-0.024	15.290	-0.572	-0.572	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.023	0.008	16.988	0.324	0.324	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.017	0.017	17.967	0.478	0.478	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.040	0.043	17.949	0.296	0.296	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.060	-0.058	18.859	0.294	0.294	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.006	-0.014	21.760	0.461	0.461	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.066	-0.051	20.935	0.306	0.306	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.006	0.008	21.787	0.206	0.206	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.021	-0.021	23.526	0.335	0.335	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.048	-0.026	25.052	0.633	0.633	0.000	0.000	0.000	0.000
166	A	166	TRP	0	0.005	0.016	21.984	0.239	0.239	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.017	0.005	27.741	0.320	0.320	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.961	0.976	30.836	8.829	8.829	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.001	0.005	31.229	0.257	0.257	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.866	-0.944	32.653	-8.284	-8.284	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.006	-0.019	29.306	-0.092	-0.092	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.939	-0.948	33.924	-7.487	-7.487	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.030	0.024	36.884	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.018	-0.011	32.726	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.012	-0.010	33.131	-0.247	-0.247	0.000	0.000	0.000	0.000
176	A	176	HIS	1	0.831	0.907	31.858	8.278	8.278	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.027	0.013	27.817	-0.325	-0.325	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.845	0.914	28.342	8.072	8.072	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.012	-0.004	29.098	-0.243	-0.243	0.000	0.000	0.000	0.000
180	A	180	TRP	0	-0.092	-0.050	22.005	-0.066	-0.066	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.020	0.011	23.874	-0.403	-0.403	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.837	-0.911	24.101	-10.904	-10.904	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.798	0.908	24.782	10.117	10.117	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.010	-0.006	19.438	-0.388	-0.388	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.833	0.904	20.205	10.980	10.980	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.014	0.003	21.163	-0.312	-0.312	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.820	-0.889	19.167	-13.257	-13.257	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.063	-0.019	15.752	-1.197	-1.197	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.003	-0.004	14.276	0.514	0.514	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.862	-0.933	15.124	-18.045	-18.045	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.068	0.026	16.946	-0.078	-0.078	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.845	-0.932	18.731	-11.723	-11.723	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.901	-0.942	17.996	-13.802	-13.802	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.012	-0.018	14.439	-0.166	-0.166	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.029	-0.014	17.586	0.181	0.181	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.873	0.946	21.007	12.086	12.086	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.032	0.012	16.251	-0.398	-0.398	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.008	-0.001	17.577	0.100	0.100	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.014	0.003	19.989	0.352	0.352	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.887	-0.950	23.454	-11.141	-11.141	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.925	-0.966	18.969	-14.435	-14.435	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.104	-0.064	22.110	0.334	0.334	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.006	-0.010	24.194	0.416	0.416	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.029	-0.013	24.671	0.343	0.343	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.055	-0.041	23.041	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.024	-0.009	26.054	0.206	0.206	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.079	-0.026	29.214	0.370	0.370	0.000	0.000	0.000	0.000
208	A	208	SER	-1	-0.988	-0.978	29.563	-9.380	-9.380	0.000	0.000	0.000	0.000

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