FMO DATABASE

FMODB ID: RL1Y8

Calculation Name: 1KV5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-phosphoglycolic acid | sulfate ion | 2,3-dihydroxy-1,4-dithiobutane | glycerol

Ligand 3-letter code: PGA | SO4 | DTT | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KV5

Chain ID: A

ChEMBL ID:

UniProt ID: P04789

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	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3116559.531812
FMO2-HF: Nuclear repulsion	3024103.293598
FMO2-HF: Total energy	-92456.238214
FMO2-MP2: Total energy	-92729.536458

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:SER)

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

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.
-22.708	-20.922	0.023	-0.848	-0.963	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / q_NPA : 0.912

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	4	PRO	0	0.070	0.061	3.598	-2.688	-0.902	0.023	-0.848	-0.963	-0.002
4	A	5	GLN	0	-0.012	-0.013	5.782	2.229	2.229	0.000	0.000	0.000	0.000
5	A	6	PRO	0	0.009	0.019	7.962	1.384	1.384	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.004	-0.015	10.594	1.584	1.584	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.006	0.007	14.429	-0.143	-0.143	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.014	0.006	17.490	0.681	0.681	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.022	0.000	20.511	0.154	0.154	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.006	-0.004	24.057	0.495	0.495	0.000	0.000	0.000	0.000
11	A	12	TRP	0	0.018	-0.005	26.599	0.280	0.280	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.848	0.912	28.601	11.293	11.293	0.000	0.000	0.000	0.000
13	A	14	CYS	0	0.002	0.003	31.880	0.120	0.120	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.050	-0.029	33.331	0.483	0.483	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.042	0.020	35.104	-0.151	-0.151	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.001	-0.007	36.335	0.206	0.206	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.063	-0.002	37.249	-0.094	-0.094	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.005	0.004	37.591	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.049	0.018	35.993	-0.093	-0.093	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.048	-0.018	31.981	-0.235	-0.235	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.010	-0.008	32.560	-0.286	-0.286	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.838	-0.904	33.377	-8.343	-8.343	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.069	-0.018	28.783	-0.190	-0.190	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.003	-0.003	28.781	-0.399	-0.399	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.788	-0.852	28.889	-9.291	-9.291	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.015	0.007	27.360	-0.183	-0.183	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.027	-0.016	24.930	-0.407	-0.407	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.027	-0.004	24.714	-0.769	-0.769	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.069	-0.031	26.312	-0.093	-0.093	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.029	-0.011	21.270	-0.149	-0.149	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.013	0.007	21.409	-0.307	-0.307	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.039	-0.024	15.588	-0.268	-0.268	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.010	-0.011	14.749	-0.769	-0.769	0.000	0.000	0.000	0.000
34	A	35	HIS	1	0.866	0.934	10.384	20.779	20.779	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.848	-0.927	9.377	-22.204	-22.204	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.015	-0.019	10.394	-1.575	-1.575	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.011	0.021	12.739	1.672	1.672	0.000	0.000	0.000	0.000
38	A	39	CYS	0	-0.013	-0.002	15.640	-0.551	-0.551	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.014	0.005	18.666	0.447	0.447	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.011	0.006	21.221	0.093	0.093	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.008	0.015	24.959	0.250	0.250	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.019	0.018	27.048	0.123	0.123	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.005	-0.022	30.614	0.029	0.029	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.042	-0.009	32.959	-0.060	-0.060	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.018	0.018	35.372	0.019	0.019	0.000	0.000	0.000	0.000
46	A	47	HIS	0	0.022	0.031	33.891	-0.119	-0.119	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.005	0.032	30.565	-0.141	-0.141	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.013	-0.001	32.701	-0.163	-0.163	0.000	0.000	0.000	0.000
49	A	50	MET	0	-0.013	0.008	34.152	0.065	0.065	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.011	-0.038	28.918	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.815	0.895	29.817	9.119	9.119	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.935	-0.945	30.821	-8.832	-8.832	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.804	0.880	32.306	8.735	8.735	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.044	-0.020	25.458	-0.146	-0.146	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.024	0.009	27.797	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	57	HIS	0	-0.019	-0.012	19.947	-0.391	-0.391	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.020	-0.005	20.673	-0.291	-0.291	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.838	0.934	14.349	17.306	17.306	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.034	0.010	18.945	-0.520	-0.520	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.016	0.008	20.228	0.401	0.401	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.012	0.009	22.834	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.015	-0.016	24.026	-0.263	-0.263	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.032	0.019	26.126	0.426	0.426	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.060	-0.058	27.388	-0.249	-0.249	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.007	-0.011	29.387	-0.223	-0.223	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.019	0.020	30.847	0.017	0.017	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.005	0.012	32.391	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.037	0.001	32.928	-0.063	-0.063	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.935	0.965	33.968	8.355	8.355	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.072	0.035	37.126	-0.056	-0.056	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.013	-0.004	39.749	0.023	0.023	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.000	0.017	43.198	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.025	-0.014	40.750	0.029	0.029	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.033	0.004	42.364	-0.168	-0.168	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.025	0.022	42.608	0.052	0.052	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.924	-0.957	37.157	-8.891	-8.891	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.002	0.004	35.032	0.128	0.128	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.017	-0.023	35.158	-0.297	-0.297	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.040	0.027	28.785	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	81	PRO	0	-0.022	-0.026	32.088	-0.102	-0.102	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.028	0.029	34.443	0.016	0.016	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.007	-0.005	30.137	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.888	0.937	29.298	10.495	10.495	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.957	-0.960	31.320	-8.613	-8.613	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.013	0.003	33.204	0.013	0.013	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.041	0.030	30.181	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.068	-0.030	27.900	-0.366	-0.366	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.024	0.005	24.109	0.055	0.055	0.000	0.000	0.000	0.000
89	A	90	TRP	0	0.033	0.013	16.149	-0.853	-0.853	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.039	-0.027	23.163	0.666	0.666	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.001	0.018	23.325	-0.682	-0.682	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.007	-0.007	24.642	0.624	0.624	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.069	0.011	25.435	-0.474	-0.474	0.000	0.000	0.000	0.000
94	A	95	HIS	0	-0.032	-0.021	25.890	0.202	0.202	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.031	0.018	27.694	0.506	0.506	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.751	-0.868	29.292	-10.249	-10.249	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.866	0.922	31.394	9.869	9.869	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.809	0.895	25.632	12.109	12.109	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.027	-0.004	32.469	0.246	0.246	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.027	-0.018	34.879	0.211	0.211	0.000	0.000	0.000	0.000
101	A	102	TYR	0	-0.030	-0.020	35.348	0.141	0.141	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.040	0.035	36.998	0.018	0.018	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.839	-0.907	31.865	-10.107	-10.107	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.035	-0.003	32.125	-0.292	-0.292	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.050	0.011	28.397	-0.393	-0.393	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.865	-0.924	28.862	-10.544	-10.544	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.032	0.030	31.055	-0.132	-0.132	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.008	0.009	26.182	-0.139	-0.139	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.018	-0.001	26.503	-0.306	-0.306	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.826	-0.902	27.562	-10.406	-10.406	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.799	0.902	29.434	10.031	10.031	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.019	0.002	22.933	-0.146	-0.146	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.020	0.016	25.439	-0.297	-0.297	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.012	-0.005	26.988	0.009	0.009	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.001	0.004	25.855	0.135	0.135	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.012	0.002	21.868	-0.070	-0.070	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.014	-0.003	24.342	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.053	-0.026	27.379	0.409	0.409	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.004	0.008	24.639	0.274	0.274	0.000	0.000	0.000	0.000
120	A	121	PHE	0	-0.017	-0.010	23.660	-0.380	-0.380	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.057	-0.004	16.089	-0.273	-0.273	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.006	-0.018	19.994	0.604	0.604	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.028	0.008	18.917	-0.791	-0.791	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.016	0.010	20.448	0.921	0.921	0.000	0.000	0.000	0.000
125	A	126	CYS	0	-0.065	-0.019	20.851	-0.753	-0.753	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.012	-0.003	18.838	0.599	0.599	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.013	-0.002	22.372	-0.517	-0.517	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.720	-0.806	24.133	-12.710	-12.710	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.000	-0.030	26.897	0.086	0.086	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.004	-0.002	29.765	-0.259	-0.259	0.000	0.000	0.000	0.000
131	A	132	GLN	0	0.080	0.028	31.503	-0.206	-0.206	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.853	-0.883	28.983	-10.414	-10.414	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.835	0.913	21.665	13.254	13.254	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.910	-0.970	28.405	-9.651	-9.651	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.038	-0.030	31.500	0.211	0.211	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.024	0.015	28.260	0.058	0.058	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.878	0.934	27.939	9.546	9.546	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.023	-0.016	22.551	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.043	0.013	22.397	-0.320	-0.320	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.049	0.023	23.324	-0.321	-0.321	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.007	0.016	26.066	-0.053	-0.053	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.029	0.008	20.064	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.011	-0.004	18.828	-0.370	-0.370	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.043	-0.034	22.475	0.115	0.115	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.038	-0.020	24.106	-0.324	-0.324	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.023	0.020	17.579	0.035	0.035	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.015	-0.006	22.088	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.013	-0.010	23.963	0.216	0.216	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.018	-0.005	21.775	0.234	0.234	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.009	0.001	21.206	0.043	0.043	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.864	0.941	22.874	11.523	11.523	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.809	0.900	25.929	10.914	10.914	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.003	0.019	21.071	0.063	0.063	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.945	0.964	22.740	11.805	11.805	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.943	0.966	14.515	19.989	19.989	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.002	-0.002	17.516	-0.971	-0.971	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.803	-0.892	18.369	-14.495	-14.495	0.000	0.000	0.000	0.000
158	A	159	TRP	0	0.032	-0.012	15.458	-0.252	-0.252	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.010	0.020	14.446	-0.965	-0.965	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.834	0.901	15.518	14.750	14.750	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.040	-0.003	16.987	0.814	0.814	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.009	0.000	14.919	-1.492	-1.492	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.009	-0.001	15.681	1.288	1.288	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.019	0.008	16.646	-0.892	-0.892	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.034	-0.046	17.798	0.756	0.756	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.861	-0.933	19.477	-13.371	-13.371	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.010	0.013	21.555	0.564	0.564	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.043	0.010	24.511	0.263	0.263	0.000	0.000	0.000	0.000
169	A	170	TRP	0	-0.070	-0.035	24.054	0.387	0.387	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.041	0.040	25.278	0.297	0.297	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.062	-0.015	26.518	-0.102	-0.102	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.035	-0.013	28.540	0.363	0.363	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.020	-0.030	30.194	0.193	0.193	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.017	0.018	29.511	0.235	0.235	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.896	0.958	28.571	9.800	9.800	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.038	-0.020	22.230	-0.204	-0.204	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.011	0.008	20.990	0.220	0.220	0.000	0.000	0.000	0.000
178	A	179	THR	0	0.010	-0.016	21.442	-0.545	-0.545	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.034	-0.002	16.486	-0.379	-0.379	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.025	0.019	16.552	-1.108	-1.108	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.076	0.053	17.785	-0.592	-0.592	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.006	0.006	16.533	-0.125	-0.125	0.000	0.000	0.000	0.000
183	A	184	GLN	0	0.020	-0.006	10.354	-1.519	-1.519	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.901	-0.944	14.042	-15.661	-15.661	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.014	0.009	16.409	-0.312	-0.312	0.000	0.000	0.000	0.000
186	A	187	HIS	0	-0.013	-0.032	12.228	1.424	1.424	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.009	0.008	11.776	-1.342	-1.342	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.019	0.021	12.792	-0.230	-0.230	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.002	-0.004	14.579	0.235	0.235	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.005	-0.002	8.873	0.397	0.397	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.013	-0.032	11.960	-0.648	-0.648	0.000	0.000	0.000	0.000
192	A	193	TRP	0	0.002	0.005	13.502	0.691	0.691	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.008	-0.004	13.230	0.865	0.865	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.006	0.001	11.474	0.666	0.666	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.037	-0.015	13.183	0.816	0.816	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.899	0.960	16.764	14.676	14.676	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.051	-0.026	15.692	1.036	1.036	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.039	0.011	14.609	0.520	0.520	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.023	0.009	10.032	-0.910	-0.910	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.890	-0.950	8.769	-29.763	-29.763	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.073	-0.041	9.313	-1.379	-1.379	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.019	-0.015	9.890	0.274	0.274	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.035	0.002	5.866	-1.987	-1.987	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.894	-0.967	6.097	-49.854	-49.854	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.067	-0.015	8.529	2.909	2.909	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.834	0.914	9.758	23.582	23.582	0.000	0.000	0.000	0.000
207	A	208	ILE	0	0.021	-0.001	11.209	2.715	2.715	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.040	-0.009	12.887	-1.059	-1.059	0.000	0.000	0.000	0.000
209	A	210	TYR	0	0.032	0.004	15.371	0.712	0.712	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.044	0.004	17.533	0.080	0.080	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.036	0.025	21.184	0.200	0.200	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.048	-0.050	23.742	-0.161	-0.161	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.019	0.028	19.940	0.052	0.052	0.000	0.000	0.000	0.000
214	A	215	ASN	0	0.004	-0.012	22.588	0.258	0.258	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.028	0.005	22.156	-0.599	-0.599	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.918	0.966	22.282	10.562	10.562	0.000	0.000	0.000	0.000
217	A	218	ASN	0	0.007	0.001	21.307	-0.792	-0.792	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.077	0.055	17.956	-0.760	-0.760	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.806	0.868	11.332	21.083	21.083	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.033	-0.027	14.778	-0.941	-0.941	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.001	-0.001	15.570	-0.753	-0.753	0.000	0.000	0.000	0.000
222	A	223	TYR	0	0.038	0.014	8.136	-1.531	-1.531	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.044	-0.029	10.294	-1.901	-1.901	0.000	0.000	0.000	0.000
224	A	225	GLN	0	-0.037	0.007	10.467	-1.556	-1.556	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.875	0.914	6.124	31.958	31.958	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.760	-0.854	6.823	-38.671	-38.671	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.014	0.035	8.985	1.998	1.998	0.000	0.000	0.000	0.000
228	A	229	ASN	0	0.014	0.018	7.462	0.807	0.807	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.047	0.017	10.410	0.468	0.468	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.046	-0.034	13.637	0.321	0.321	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.001	0.019	17.364	0.139	0.139	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.024	-0.011	20.653	0.248	0.248	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.059	0.036	23.317	0.352	0.352	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.047	0.018	27.069	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.004	-0.005	25.178	0.224	0.224	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.010	-0.012	24.855	-0.070	-0.070	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.017	0.003	26.334	0.095	0.095	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.915	0.969	28.502	10.358	10.358	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.078	0.017	27.595	-0.395	-0.395	0.000	0.000	0.000	0.000
240	A	241	GLU	-1	-0.835	-0.921	25.487	-11.705	-11.705	0.000	0.000	0.000	0.000
241	A	242	PHE	0	0.032	0.016	21.264	-0.610	-0.610	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.029	0.016	21.431	-0.781	-0.781	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.866	-0.937	20.645	-13.227	-13.227	0.000	0.000	0.000	0.000
244	A	245	ILE	0	-0.038	-0.023	18.625	-0.820	-0.820	0.000	0.000	0.000	0.000
245	A	246	ILE	0	0.024	0.013	17.011	-1.163	-1.163	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.861	0.940	15.611	12.009	12.009	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.025	-0.012	15.061	-0.995	-0.995	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.014	-0.005	11.954	-1.238	-1.238	0.000	0.000	0.000	0.000
249	A	250	GLN	-1	-0.817	-0.859	9.072	-27.548	-27.548	0.000	0.000	0.000	0.000

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