FMO DATABASE

FMODB ID: 5GMGZ

Calculation Name: 1VR0-A-Xray549

Preferred Name:

Target Type:

Ligand Name: (2r)-3-sulfolactic acid | magnesium ion

Ligand 3-letter code: 3SL | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VR0

Chain ID: A

ChEMBL ID:

UniProt ID: Q97E82

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3074848.663033
FMO2-HF: Nuclear repulsion	2981546.979975
FMO2-HF: Total energy	-93301.683058
FMO2-MP2: Total energy	-93569.644157

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:0:HIS)

Summations of interaction energy for fragment #1(A:0: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.
-65.071	-53.471	7.918	-6.813	-12.706	-0.046

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.789 / q_NPA : 0.881

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	2	LYS	1	0.875	0.924	3.720	52.021	53.686	-0.002	-0.590	-1.073	-0.001
173	A	172	LYS	1	0.890	0.959	2.624	32.297	35.732	1.632	-1.349	-3.718	0.014
174	A	173	LEU	0	0.042	0.025	2.332	-18.308	-15.102	4.780	-3.088	-4.898	-0.035
175	A	174	GLU	-1	-0.895	-0.945	2.521	-62.923	-59.649	1.508	-1.756	-3.026	-0.024
176	A	175	LEU	0	0.005	0.009	4.147	2.898	2.918	0.000	-0.030	0.009	0.000
4	A	3	ILE	0	0.016	0.012	5.743	3.572	3.572	0.000	0.000	0.000	0.000
5	A	4	ASP	-1	-0.820	-0.885	8.610	-20.733	-20.733	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.049	-0.026	11.794	0.469	0.469	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.022	-0.013	15.321	0.210	0.210	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.012	-0.006	18.857	0.077	0.077	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.022	-0.031	21.646	0.548	0.548	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.016	-0.013	23.904	-0.382	-0.382	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.853	-0.899	26.087	-10.324	-10.324	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.900	-0.910	22.854	-12.373	-12.373	0.000	0.000	0.000	0.000
13	A	12	ILE	0	-0.055	-0.020	21.721	-0.833	-0.833	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.884	0.947	20.584	14.358	14.358	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.812	-0.916	20.220	-14.553	-14.553	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.883	-0.955	18.333	-15.538	-15.538	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.835	0.912	15.736	17.174	17.174	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.027	0.011	15.196	-1.546	-1.546	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.924	0.970	16.579	14.817	14.817	0.000	0.000	0.000	0.000
20	A	19	ASN	0	-0.074	-0.048	14.740	-0.658	-0.658	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.891	0.971	11.173	23.968	23.968	0.000	0.000	0.000	0.000
22	A	21	THR	0	0.032	0.010	12.290	1.883	1.883	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.016	0.008	14.063	-0.855	-0.855	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.015	-0.009	14.812	0.438	0.438	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.013	0.004	17.626	0.040	0.040	0.000	0.000	0.000	0.000
26	A	25	ILE	0	-0.046	-0.017	18.643	0.247	0.247	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.770	-0.913	22.748	-10.499	-10.499	0.000	0.000	0.000	0.000
28	A	27	MET	0	-0.027	0.011	24.966	0.286	0.286	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.048	-0.010	26.944	0.448	0.448	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.909	0.937	30.531	8.850	8.850	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.007	0.030	29.421	0.004	0.004	0.000	0.000	0.000	0.000
32	A	31	THR	0	0.023	0.005	24.489	0.256	0.256	0.000	0.000	0.000	0.000
33	A	32	SER	0	0.006	-0.005	27.159	-0.292	-0.292	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.053	-0.006	28.717	0.131	0.131	0.000	0.000	0.000	0.000
35	A	34	ILE	0	0.018	0.007	27.868	0.121	0.121	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.015	-0.015	25.976	-0.075	-0.075	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.024	-0.017	28.226	0.074	0.074	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.022	0.008	31.609	0.189	0.189	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.009	-0.002	28.572	0.208	0.208	0.000	0.000	0.000	0.000
40	A	39	ASN	0	-0.025	-0.007	29.574	-0.195	-0.195	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.083	-0.044	31.113	0.047	0.047	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.055	0.020	33.791	0.312	0.312	0.000	0.000	0.000	0.000
43	A	42	CYS	0	-0.061	-0.009	33.924	0.188	0.188	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.915	0.967	33.743	8.156	8.156	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.851	0.908	32.219	8.788	8.788	0.000	0.000	0.000	0.000
46	A	45	VAL	0	-0.002	-0.003	31.071	0.314	0.314	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.003	0.003	31.701	-0.271	-0.271	0.000	0.000	0.000	0.000
48	A	47	PRO	0	-0.020	0.008	29.349	0.271	0.271	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.003	-0.010	32.472	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.052	0.030	31.517	0.008	0.008	0.000	0.000	0.000	0.000
51	A	50	THR	0	0.004	-0.001	35.541	0.118	0.118	0.000	0.000	0.000	0.000
52	A	51	VAL	0	0.059	0.019	39.406	-0.054	-0.054	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.943	-0.961	42.143	-7.117	-7.117	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.810	-0.910	37.781	-8.202	-8.202	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.005	0.009	39.720	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.056	0.014	40.906	0.067	0.067	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.818	0.917	41.079	7.987	7.987	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.852	0.914	36.987	8.520	8.520	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.032	0.013	41.423	0.000	0.000	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.843	0.905	43.840	6.915	6.915	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.859	-0.901	39.851	-8.008	-8.008	0.000	0.000	0.000	0.000
62	A	61	TYR	0	-0.042	-0.054	35.791	0.032	0.032	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.002	0.013	42.301	0.046	0.046	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.937	0.945	45.484	6.195	6.195	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.849	-0.914	42.001	-7.194	-7.194	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.036	-0.002	41.296	-0.233	-0.233	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.001	0.010	39.569	0.166	0.166	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.029	-0.010	40.436	-0.240	-0.240	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.045	0.024	38.776	0.131	0.131	0.000	0.000	0.000	0.000
70	A	69	GLY	0	-0.027	-0.018	36.389	-0.142	-0.142	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.820	-0.900	35.150	-8.683	-8.683	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.897	0.937	36.997	8.357	8.357	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.958	0.992	38.352	7.538	7.538	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.038	0.009	37.616	0.106	0.106	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.036	-0.019	38.522	0.042	0.042	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.895	0.948	41.191	6.800	6.800	0.000	0.000	0.000	0.000
77	A	76	ILE	0	-0.034	-0.003	39.581	0.096	0.096	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.866	-0.929	43.745	-6.445	-6.445	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.031	-0.028	46.999	-0.055	-0.055	0.000	0.000	0.000	0.000
80	A	79	PHE	0	-0.040	-0.024	39.907	-0.077	-0.077	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.813	-0.896	43.802	-6.968	-6.968	0.000	0.000	0.000	0.000
82	A	81	PHE	0	-0.015	-0.008	40.990	0.118	0.118	0.000	0.000	0.000	0.000
83	A	82	SER	0	-0.031	-0.016	40.706	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	83	ASN	0	0.009	-0.003	33.190	-0.215	-0.215	0.000	0.000	0.000	0.000
85	A	84	SER	0	-0.021	-0.035	35.552	-0.211	-0.211	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.026	-0.036	32.947	0.044	0.044	0.000	0.000	0.000	0.000
87	A	86	MET	0	-0.023	-0.014	35.284	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.810	-0.894	38.519	-7.644	-7.644	0.000	0.000	0.000	0.000
89	A	88	TYR	0	-0.011	-0.020	36.392	0.117	0.117	0.000	0.000	0.000	0.000
90	A	89	THR	0	0.030	0.017	37.327	-0.239	-0.239	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.797	-0.894	38.551	-7.981	-7.981	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.972	-0.990	39.611	-6.906	-6.906	0.000	0.000	0.000	0.000
93	A	92	VAL	0	-0.047	0.001	41.290	0.139	0.139	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.028	-0.027	36.557	0.009	0.009	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.889	0.943	38.493	7.711	7.711	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.062	-0.031	38.119	0.205	0.205	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.837	0.927	39.344	7.242	7.242	0.000	0.000	0.000	0.000
98	A	97	THR	0	-0.022	-0.013	36.915	-0.345	-0.345	0.000	0.000	0.000	0.000
99	A	98	LEU	0	0.018	0.013	34.611	0.203	0.203	0.000	0.000	0.000	0.000
100	A	99	ILE	0	-0.017	0.003	35.802	-0.288	-0.288	0.000	0.000	0.000	0.000
101	A	100	MET	0	0.019	0.003	33.169	0.016	0.016	0.000	0.000	0.000	0.000
102	A	101	THR	0	-0.001	-0.003	34.909	-0.152	-0.152	0.000	0.000	0.000	0.000
103	A	102	THR	0	-0.059	-0.029	31.550	0.118	0.118	0.000	0.000	0.000	0.000
104	A	103	THR	0	-0.065	-0.058	33.913	0.041	0.041	0.000	0.000	0.000	0.000
105	A	104	ASN	0	0.012	0.014	29.048	0.068	0.068	0.000	0.000	0.000	0.000
106	A	105	GLY	0	0.036	0.001	27.299	-0.189	-0.189	0.000	0.000	0.000	0.000
107	A	106	THR	0	-0.020	-0.021	27.511	-0.253	-0.253	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.844	0.907	29.335	10.152	10.152	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.045	0.030	24.017	-0.182	-0.182	0.000	0.000	0.000	0.000
110	A	109	ILE	0	-0.015	0.008	24.275	-0.483	-0.483	0.000	0.000	0.000	0.000
111	A	110	LYS	1	0.862	0.933	25.356	10.257	10.257	0.000	0.000	0.000	0.000
112	A	111	GLY	0	0.001	0.009	25.209	0.035	0.035	0.000	0.000	0.000	0.000
113	A	112	SER	0	-0.020	-0.037	21.084	-0.696	-0.696	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.862	-0.912	21.627	-11.824	-11.824	0.000	0.000	0.000	0.000
115	A	114	THR	0	0.001	0.011	21.271	-0.213	-0.213	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.024	-0.003	17.620	-0.755	-0.755	0.000	0.000	0.000	0.000
117	A	116	ARG	1	0.882	0.958	11.608	23.341	23.341	0.000	0.000	0.000	0.000
118	A	117	ASP	-1	-0.836	-0.918	16.186	-17.473	-17.473	0.000	0.000	0.000	0.000
119	A	118	ILE	0	-0.027	-0.004	17.819	-0.633	-0.633	0.000	0.000	0.000	0.000
120	A	119	LEU	0	0.012	0.009	16.055	0.724	0.724	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.024	-0.015	20.018	0.019	0.019	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.058	0.028	20.453	-0.124	-0.124	0.000	0.000	0.000	0.000
123	A	122	SER	0	-0.026	-0.016	21.377	0.712	0.712	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.042	0.000	22.615	-0.424	-0.424	0.000	0.000	0.000	0.000
125	A	124	LEU	0	-0.013	-0.002	24.091	-0.126	-0.126	0.000	0.000	0.000	0.000
126	A	125	ASN	0	0.027	0.010	23.024	0.116	0.116	0.000	0.000	0.000	0.000
127	A	126	GLY	0	0.006	0.011	19.621	-0.535	-0.535	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.779	-0.890	18.084	-16.717	-16.717	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.028	0.021	17.811	-0.798	-0.798	0.000	0.000	0.000	0.000
130	A	129	VAL	0	-0.001	-0.007	16.409	-0.612	-0.612	0.000	0.000	0.000	0.000
131	A	130	ALA	0	-0.002	-0.002	13.978	-1.126	-1.126	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.925	-0.948	13.269	-17.437	-17.437	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.856	0.915	14.457	16.094	16.094	0.000	0.000	0.000	0.000
134	A	133	ILE	0	-0.016	-0.012	10.069	-0.855	-0.855	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.034	-0.025	9.396	-2.257	-2.257	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.884	-0.919	10.605	-18.903	-18.903	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.011	-0.008	12.747	0.050	0.050	0.000	0.000	0.000	0.000
138	A	137	ASN	0	-0.089	-0.038	7.006	-4.022	-4.022	0.000	0.000	0.000	0.000
139	A	138	ASN	0	-0.026	-0.023	8.333	-3.303	-3.303	0.000	0.000	0.000	0.000
140	A	139	ASP	-1	-0.843	-0.912	6.246	-47.424	-47.424	0.000	0.000	0.000	0.000
141	A	140	VAL	0	0.008	-0.003	8.549	3.913	3.913	0.000	0.000	0.000	0.000
142	A	141	VAL	0	-0.056	-0.028	10.915	-0.765	-0.765	0.000	0.000	0.000	0.000
143	A	142	ILE	0	0.016	0.010	13.349	0.905	0.905	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.016	-0.011	15.871	0.246	0.246	0.000	0.000	0.000	0.000
145	A	144	ASN	0	-0.007	-0.011	18.785	0.825	0.825	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.028	0.007	21.804	0.158	0.158	0.000	0.000	0.000	0.000
147	A	146	GLY	0	-0.010	0.007	25.375	0.244	0.244	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.105	-0.082	26.577	0.410	0.410	0.000	0.000	0.000	0.000
149	A	148	TYR	0	-0.047	-0.040	30.387	0.166	0.166	0.000	0.000	0.000	0.000
150	A	149	GLY	0	0.075	0.048	29.081	0.174	0.174	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.900	-0.926	28.364	-9.811	-9.811	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.003	-0.002	21.608	-0.084	-0.084	0.000	0.000	0.000	0.000
153	A	152	SER	0	-0.051	-0.054	25.309	0.622	0.622	0.000	0.000	0.000	0.000
154	A	153	ILE	0	0.005	-0.008	24.722	-0.462	-0.462	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.786	-0.883	24.526	-11.391	-11.391	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.742	-0.876	22.722	-12.614	-12.614	0.000	0.000	0.000	0.000
157	A	156	PHE	0	0.042	0.046	18.765	-0.754	-0.754	0.000	0.000	0.000	0.000
158	A	157	ILE	0	-0.010	-0.007	19.629	-0.740	-0.740	0.000	0.000	0.000	0.000
159	A	158	CYS	0	-0.017	-0.004	20.444	-0.265	-0.265	0.000	0.000	0.000	0.000
160	A	159	SER	0	0.002	-0.014	16.664	-0.678	-0.678	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.005	0.003	15.999	-1.074	-1.074	0.000	0.000	0.000	0.000
162	A	161	TYR	0	-0.059	-0.036	16.162	-0.508	-0.508	0.000	0.000	0.000	0.000
163	A	162	ILE	0	0.022	0.019	14.573	-0.506	-0.506	0.000	0.000	0.000	0.000
164	A	163	ILE	0	-0.004	-0.005	10.617	-1.134	-1.134	0.000	0.000	0.000	0.000
165	A	164	ASN	0	-0.035	-0.017	12.002	-1.516	-1.516	0.000	0.000	0.000	0.000
166	A	165	CYS	0	-0.005	0.012	13.910	-0.333	-0.333	0.000	0.000	0.000	0.000
167	A	166	VAL	0	0.001	0.001	8.838	-0.363	-0.363	0.000	0.000	0.000	0.000
168	A	167	MET	0	-0.064	-0.037	8.781	-1.247	-1.247	0.000	0.000	0.000	0.000
169	A	168	ASP	-1	-0.897	-0.944	10.725	-18.894	-18.894	0.000	0.000	0.000	0.000
170	A	169	ARG	1	0.781	0.883	12.068	18.446	18.446	0.000	0.000	0.000	0.000
171	A	170	MET	0	-0.041	-0.022	5.312	-1.333	-1.333	0.000	0.000	0.000	0.000
172	A	171	LYS	1	1.012	0.992	6.300	24.931	24.931	0.000	0.000	0.000	0.000
177	A	176	THR	0	0.037	0.002	7.891	0.602	0.602	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.850	-0.921	10.993	-20.336	-20.336	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.010	0.009	13.924	0.991	0.991	0.000	0.000	0.000	0.000
180	A	179	ALA	0	0.039	0.021	11.231	0.904	0.904	0.000	0.000	0.000	0.000
181	A	180	THR	0	-0.017	-0.021	11.249	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	181	THR	0	-0.036	-0.033	13.042	1.148	1.148	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.004	0.008	15.798	0.847	0.847	0.000	0.000	0.000	0.000
184	A	183	GLN	0	-0.010	-0.021	12.840	0.810	0.810	0.000	0.000	0.000	0.000
185	A	184	TYR	0	0.004	0.001	15.655	0.809	0.809	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.016	0.013	17.528	0.822	0.822	0.000	0.000	0.000	0.000
187	A	186	TYR	0	0.043	0.030	18.064	0.985	0.985	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.911	0.958	14.886	17.853	17.853	0.000	0.000	0.000	0.000
189	A	188	THR	0	-0.049	-0.034	19.395	0.547	0.547	0.000	0.000	0.000	0.000
190	A	189	ASN	0	-0.075	-0.039	22.670	1.136	1.136	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.862	-0.920	21.063	-13.611	-13.611	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.866	-0.931	24.026	-10.660	-10.660	0.000	0.000	0.000	0.000
193	A	192	ILE	0	0.008	0.021	22.917	0.262	0.262	0.000	0.000	0.000	0.000
194	A	193	LYS	1	0.824	0.879	26.586	9.346	9.346	0.000	0.000	0.000	0.000
195	A	194	GLY	0	-0.018	-0.024	30.126	0.290	0.290	0.000	0.000	0.000	0.000
196	A	195	PHE	0	0.034	0.012	25.262	0.201	0.201	0.000	0.000	0.000	0.000
197	A	196	VAL	0	0.019	0.007	27.384	0.068	0.068	0.000	0.000	0.000	0.000
198	A	197	LYS	1	0.886	0.945	29.229	9.075	9.075	0.000	0.000	0.000	0.000
199	A	198	TYR	0	-0.006	0.009	29.410	0.432	0.432	0.000	0.000	0.000	0.000
200	A	199	ALA	0	-0.008	0.011	29.406	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.859	0.908	30.955	9.627	9.627	0.000	0.000	0.000	0.000
202	A	201	HIS	0	0.030	0.016	30.726	0.476	0.476	0.000	0.000	0.000	0.000
203	A	202	TYR	0	0.049	0.025	32.586	0.292	0.292	0.000	0.000	0.000	0.000
204	A	203	LYS	1	0.972	0.976	34.213	8.477	8.477	0.000	0.000	0.000	0.000
205	A	204	ARG	1	0.847	0.927	36.455	7.918	7.918	0.000	0.000	0.000	0.000
206	A	205	ILE	0	0.001	-0.007	33.758	0.178	0.178	0.000	0.000	0.000	0.000
207	A	206	MET	0	-0.064	-0.027	36.583	0.200	0.200	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.868	-0.921	39.767	-7.265	-7.265	0.000	0.000	0.000	0.000
209	A	208	LEU	0	-0.053	-0.010	39.159	0.174	0.174	0.000	0.000	0.000	0.000
210	A	209	GLY	0	0.023	0.021	42.383	0.058	0.058	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.042	-0.012	37.598	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	211	LYS	1	0.935	0.962	37.536	7.455	7.455	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.939	0.958	37.376	7.152	7.152	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.690	-0.810	34.956	-8.585	-8.585	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.017	0.012	31.386	-0.237	-0.237	0.000	0.000	0.000	0.000
216	A	215	GLU	-1	-0.862	-0.940	32.497	-8.758	-8.758	0.000	0.000	0.000	0.000
217	A	216	TYR	0	-0.046	-0.040	31.831	-0.078	-0.078	0.000	0.000	0.000	0.000
218	A	217	CYS	0	-0.008	-0.012	29.445	-0.233	-0.233	0.000	0.000	0.000	0.000
219	A	218	CYS	0	-0.041	-0.012	27.881	-0.426	-0.426	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.881	0.949	27.940	9.059	9.059	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.920	0.950	22.804	12.803	12.803	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.845	-0.914	23.686	-12.292	-12.292	0.000	0.000	0.000	0.000
223	A	222	ILE	0	-0.031	0.000	25.192	0.284	0.284	0.000	0.000	0.000	0.000
224	A	223	VAL	0	-0.041	-0.008	26.269	0.348	0.348	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.818	0.890	24.467	11.529	11.529	0.000	0.000	0.000	0.000
226	A	225	LEU	0	0.041	0.032	23.907	-0.383	-0.383	0.000	0.000	0.000	0.000
227	A	226	VAL	0	-0.003	-0.006	19.180	-0.179	-0.179	0.000	0.000	0.000	0.000
228	A	227	PRO	0	-0.020	0.008	22.480	-0.028	-0.028	0.000	0.000	0.000	0.000
229	A	228	GLN	0	-0.013	-0.025	19.519	-0.678	-0.678	0.000	0.000	0.000	0.000
230	A	229	TYR	0	-0.073	-0.064	23.398	0.784	0.784	0.000	0.000	0.000	0.000
231	A	230	THR	0	0.031	0.005	23.976	-0.704	-0.704	0.000	0.000	0.000	0.000
232	A	231	ASN	0	-0.035	-0.021	26.221	0.213	0.213	0.000	0.000	0.000	0.000
233	A	232	GLY	0	0.019	0.015	28.886	0.408	0.408	0.000	0.000	0.000	0.000
234	A	233	GLU	-1	-0.812	-0.891	29.953	-9.081	-9.081	0.000	0.000	0.000	0.000
235	A	234	ILE	0	-0.040	-0.023	26.296	-0.473	-0.473	0.000	0.000	0.000	0.000
236	A	235	LEU	-1	-0.788	-0.888	26.411	-11.189	-11.189	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)