FMO DATABASE

FMODB ID: 2G5RR

Calculation Name: 5FDH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: lysine nz-carboxylic acid | sulfate ion | glycerol

Ligand 3-letter code: KCX | SO4 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5FDH

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F6

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	242
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3362650.488988
FMO2-HF: Nuclear repulsion	3264552.262652
FMO2-HF: Total energy	-98098.226336
FMO2-MP2: Total energy	-98385.702634

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:22:MET)

Summations of interaction energy for fragment #1(A:22: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.
-58.592	-50.66	2.836	-4.725	-6.045	-0.058

Interaction energy analysis for fragmet #1(A:22:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.918

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	24	GLU	-1	-0.826	-0.901	2.522	-77.070	-69.302	2.837	-4.709	-5.897	-0.058
4	A	25	TRP	0	0.007	-0.005	4.329	6.047	6.211	-0.001	-0.016	-0.148	0.000
5	A	26	GLN	0	0.009	0.010	7.013	1.472	1.472	0.000	0.000	0.000	0.000
6	A	27	GLU	-1	-0.841	-0.931	9.877	-17.040	-17.040	0.000	0.000	0.000	0.000
7	A	28	ASN	0	0.053	0.057	12.649	1.360	1.360	0.000	0.000	0.000	0.000
8	A	29	LYS	1	0.933	0.955	15.686	15.572	15.572	0.000	0.000	0.000	0.000
9	A	30	SER	0	0.010	-0.004	18.296	0.731	0.731	0.000	0.000	0.000	0.000
10	A	31	TRP	0	-0.025	-0.030	16.212	0.356	0.356	0.000	0.000	0.000	0.000
11	A	32	ASN	0	-0.022	-0.013	19.546	0.288	0.288	0.000	0.000	0.000	0.000
12	A	33	ALA	0	0.014	0.042	22.978	0.400	0.400	0.000	0.000	0.000	0.000
13	A	34	HIS	1	0.936	0.959	23.709	11.958	11.958	0.000	0.000	0.000	0.000
14	A	35	PHE	0	-0.028	-0.009	21.815	0.309	0.309	0.000	0.000	0.000	0.000
15	A	36	THR	0	-0.001	-0.012	26.680	0.409	0.409	0.000	0.000	0.000	0.000
16	A	37	GLU	-1	-0.920	-0.964	29.010	-9.832	-9.832	0.000	0.000	0.000	0.000
17	A	38	HIS	1	0.770	0.861	29.469	10.162	10.162	0.000	0.000	0.000	0.000
18	A	39	LYS	1	0.933	0.975	31.953	8.276	8.276	0.000	0.000	0.000	0.000
19	A	40	SER	0	-0.008	-0.002	28.960	0.114	0.114	0.000	0.000	0.000	0.000
20	A	41	GLN	0	-0.039	-0.033	25.678	-0.114	-0.114	0.000	0.000	0.000	0.000
21	A	42	GLY	0	0.017	-0.010	23.710	0.216	0.216	0.000	0.000	0.000	0.000
22	A	43	VAL	0	-0.090	-0.033	17.143	-0.244	-0.244	0.000	0.000	0.000	0.000
23	A	44	VAL	0	0.063	0.023	18.833	0.402	0.402	0.000	0.000	0.000	0.000
24	A	45	VAL	0	-0.026	-0.004	13.443	-0.700	-0.700	0.000	0.000	0.000	0.000
25	A	46	LEU	0	0.037	0.018	14.714	0.739	0.739	0.000	0.000	0.000	0.000
26	A	47	TRP	0	-0.044	-0.032	6.319	-2.988	-2.988	0.000	0.000	0.000	0.000
27	A	48	ASN	0	-0.009	0.020	12.295	1.440	1.440	0.000	0.000	0.000	0.000
28	A	49	GLU	-1	-0.716	-0.830	12.308	-28.085	-28.085	0.000	0.000	0.000	0.000
29	A	50	ASN	0	-0.016	-0.027	12.098	-2.177	-2.177	0.000	0.000	0.000	0.000
30	A	51	LYS	1	0.900	0.953	11.420	20.607	20.607	0.000	0.000	0.000	0.000
31	A	52	GLN	0	-0.013	0.004	7.016	-0.850	-0.850	0.000	0.000	0.000	0.000
32	A	53	GLN	0	-0.005	0.003	7.076	-2.885	-2.885	0.000	0.000	0.000	0.000
33	A	54	GLY	0	0.034	0.013	8.115	2.935	2.935	0.000	0.000	0.000	0.000
34	A	55	PHE	0	-0.038	-0.020	9.962	-0.479	-0.479	0.000	0.000	0.000	0.000
35	A	56	THR	0	0.014	-0.014	12.188	0.773	0.773	0.000	0.000	0.000	0.000
36	A	57	ASN	0	0.015	0.011	14.727	-0.524	-0.524	0.000	0.000	0.000	0.000
37	A	58	ASN	0	0.006	-0.008	16.017	0.088	0.088	0.000	0.000	0.000	0.000
38	A	59	LEU	0	0.086	0.027	9.317	-0.169	-0.169	0.000	0.000	0.000	0.000
39	A	60	LYS	1	0.943	0.987	13.055	13.650	13.650	0.000	0.000	0.000	0.000
40	A	61	ARG	1	0.808	0.872	15.513	13.003	13.003	0.000	0.000	0.000	0.000
41	A	62	ALA	0	0.021	0.016	13.587	0.160	0.160	0.000	0.000	0.000	0.000
42	A	63	ASN	0	-0.006	-0.011	10.917	-1.540	-1.540	0.000	0.000	0.000	0.000
43	A	64	GLN	0	-0.005	0.017	14.502	0.190	0.190	0.000	0.000	0.000	0.000
44	A	65	ALA	0	0.005	-0.001	18.234	0.012	0.012	0.000	0.000	0.000	0.000
45	A	66	PHE	0	-0.034	-0.021	19.951	0.835	0.835	0.000	0.000	0.000	0.000
46	A	67	LEU	0	0.044	0.028	23.161	-0.403	-0.403	0.000	0.000	0.000	0.000
47	A	68	PRO	0	0.040	0.037	23.454	0.153	0.153	0.000	0.000	0.000	0.000
48	A	69	ALA	0	0.066	0.048	25.116	0.105	0.105	0.000	0.000	0.000	0.000
49	A	70	SER	0	-0.069	-0.048	28.700	0.033	0.033	0.000	0.000	0.000	0.000
50	A	71	THR	0	-0.015	-0.021	24.058	-0.108	-0.108	0.000	0.000	0.000	0.000
51	A	72	PHE	0	0.082	0.035	24.742	-0.260	-0.260	0.000	0.000	0.000	0.000
52	A	73	LYS	1	0.873	0.956	26.384	9.960	9.960	0.000	0.000	0.000	0.000
53	A	74	ILE	0	0.016	0.030	22.642	0.242	0.242	0.000	0.000	0.000	0.000
54	A	75	PRO	0	0.004	0.009	22.817	0.178	0.178	0.000	0.000	0.000	0.000
55	A	76	ASN	0	0.012	0.001	24.707	0.330	0.330	0.000	0.000	0.000	0.000
56	A	77	SER	0	0.018	-0.005	28.176	0.457	0.457	0.000	0.000	0.000	0.000
57	A	78	LEU	0	-0.040	-0.012	22.700	0.193	0.193	0.000	0.000	0.000	0.000
58	A	79	ILE	0	0.028	0.010	24.908	0.191	0.191	0.000	0.000	0.000	0.000
59	A	80	ALA	0	0.026	0.009	28.166	0.295	0.295	0.000	0.000	0.000	0.000
60	A	81	LEU	0	-0.062	-0.029	29.249	0.258	0.258	0.000	0.000	0.000	0.000
61	A	82	ASP	-1	-0.930	-0.963	27.672	-11.161	-11.161	0.000	0.000	0.000	0.000
62	A	83	LEU	0	-0.027	-0.022	29.879	0.252	0.252	0.000	0.000	0.000	0.000
63	A	84	GLY	0	-0.027	-0.002	32.584	0.312	0.312	0.000	0.000	0.000	0.000
64	A	85	VAL	0	-0.057	-0.008	34.523	0.243	0.243	0.000	0.000	0.000	0.000
65	A	86	VAL	0	-0.051	-0.022	33.784	0.206	0.206	0.000	0.000	0.000	0.000
66	A	87	LYS	1	0.940	0.969	34.833	7.695	7.695	0.000	0.000	0.000	0.000
67	A	88	ASP	-1	-0.855	-0.943	35.422	-8.340	-8.340	0.000	0.000	0.000	0.000
68	A	89	GLU	-1	-0.817	-0.911	34.283	-9.157	-9.157	0.000	0.000	0.000	0.000
69	A	90	HIS	0	-0.006	-0.007	35.934	0.148	0.148	0.000	0.000	0.000	0.000
70	A	91	GLN	0	0.005	0.016	39.061	0.051	0.051	0.000	0.000	0.000	0.000
71	A	92	VAL	0	-0.017	-0.010	40.363	-0.124	-0.124	0.000	0.000	0.000	0.000
72	A	93	PHE	0	-0.023	-0.013	37.898	0.097	0.097	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.959	0.968	42.530	6.640	6.640	0.000	0.000	0.000	0.000
74	A	95	TRP	0	-0.032	-0.013	45.234	-0.061	-0.061	0.000	0.000	0.000	0.000
75	A	96	ASP	-1	-0.752	-0.853	46.812	-6.868	-6.868	0.000	0.000	0.000	0.000
76	A	97	GLY	0	0.006	0.009	48.531	0.119	0.119	0.000	0.000	0.000	0.000
77	A	98	GLN	0	-0.063	-0.031	47.432	0.110	0.110	0.000	0.000	0.000	0.000
78	A	99	THR	0	-0.022	-0.009	48.103	-0.141	-0.141	0.000	0.000	0.000	0.000
79	A	100	ARG	1	0.813	0.867	43.550	7.169	7.169	0.000	0.000	0.000	0.000
80	A	101	ASP	-1	-0.839	-0.913	44.329	-7.046	-7.046	0.000	0.000	0.000	0.000
81	A	102	ILE	0	-0.031	-0.008	40.199	0.005	0.005	0.000	0.000	0.000	0.000
82	A	103	ALA	0	0.072	0.036	43.504	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	104	THR	0	-0.052	-0.031	40.662	0.102	0.102	0.000	0.000	0.000	0.000
84	A	105	TRP	0	0.011	-0.027	37.591	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	106	ASN	0	-0.016	0.018	43.038	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	107	ARG	1	0.892	0.941	43.816	7.323	7.323	0.000	0.000	0.000	0.000
87	A	108	ASP	-1	-0.812	-0.902	44.933	-6.942	-6.942	0.000	0.000	0.000	0.000
88	A	109	HIS	0	-0.062	-0.016	39.763	-0.222	-0.222	0.000	0.000	0.000	0.000
89	A	110	ASN	0	0.057	0.043	38.586	-0.072	-0.072	0.000	0.000	0.000	0.000
90	A	111	LEU	0	0.050	0.023	31.476	-0.093	-0.093	0.000	0.000	0.000	0.000
91	A	112	ILE	0	0.020	0.019	33.544	-0.250	-0.250	0.000	0.000	0.000	0.000
92	A	113	THR	0	-0.029	-0.034	35.215	-0.118	-0.118	0.000	0.000	0.000	0.000
93	A	114	ALA	0	0.044	0.017	35.869	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	115	MET	0	-0.018	0.012	28.151	-0.225	-0.225	0.000	0.000	0.000	0.000
95	A	116	LYS	1	0.961	0.987	32.927	8.462	8.462	0.000	0.000	0.000	0.000
96	A	117	TYR	0	-0.030	-0.034	34.450	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	118	SER	0	-0.007	0.005	33.254	-0.046	-0.046	0.000	0.000	0.000	0.000
98	A	119	VAL	0	0.006	0.004	34.640	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	120	VAL	0	0.014	0.006	35.201	-0.145	-0.145	0.000	0.000	0.000	0.000
100	A	121	PRO	0	0.038	0.020	36.909	-0.117	-0.117	0.000	0.000	0.000	0.000
101	A	122	VAL	0	0.020	0.015	36.826	0.055	0.055	0.000	0.000	0.000	0.000
102	A	123	TYR	0	0.003	-0.023	31.108	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	124	GLN	0	-0.053	-0.034	34.368	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	125	GLU	-1	-0.797	-0.867	36.643	-7.841	-7.841	0.000	0.000	0.000	0.000
105	A	126	PHE	0	-0.028	-0.025	32.949	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	127	ALA	0	0.016	0.006	32.826	-0.068	-0.068	0.000	0.000	0.000	0.000
107	A	128	ARG	1	0.822	0.890	33.917	7.924	7.924	0.000	0.000	0.000	0.000
108	A	129	GLN	0	-0.043	-0.024	37.085	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	130	ILE	0	-0.046	-0.010	30.347	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	131	GLY	0	0.054	0.031	33.696	0.028	0.028	0.000	0.000	0.000	0.000
111	A	132	GLU	-1	-0.888	-0.962	32.067	-9.344	-9.344	0.000	0.000	0.000	0.000
112	A	133	ALA	0	0.018	0.002	30.403	-0.376	-0.376	0.000	0.000	0.000	0.000
113	A	134	ARG	1	0.844	0.915	29.340	8.931	8.931	0.000	0.000	0.000	0.000
114	A	135	MET	0	0.033	0.028	27.780	-0.569	-0.569	0.000	0.000	0.000	0.000
115	A	136	SER	0	0.013	0.010	26.120	-0.665	-0.665	0.000	0.000	0.000	0.000
116	A	137	LYS	1	0.978	0.988	24.453	10.835	10.835	0.000	0.000	0.000	0.000
117	A	138	MET	0	-0.020	-0.015	23.482	-0.523	-0.523	0.000	0.000	0.000	0.000
118	A	139	LEU	0	-0.018	-0.007	21.970	-0.564	-0.564	0.000	0.000	0.000	0.000
119	A	140	HIS	0	-0.036	-0.018	18.780	-0.567	-0.567	0.000	0.000	0.000	0.000
120	A	141	ALA	0	-0.014	-0.002	18.621	-0.848	-0.848	0.000	0.000	0.000	0.000
121	A	142	PHE	0	-0.045	-0.039	17.974	-0.338	-0.338	0.000	0.000	0.000	0.000
122	A	143	ASP	-1	-0.880	-0.919	14.230	-22.246	-22.246	0.000	0.000	0.000	0.000
123	A	144	TYR	0	-0.041	-0.024	15.795	-0.476	-0.476	0.000	0.000	0.000	0.000
124	A	145	GLY	0	0.002	-0.002	16.988	0.992	0.992	0.000	0.000	0.000	0.000
125	A	146	ASN	0	-0.001	-0.021	17.942	-0.370	-0.370	0.000	0.000	0.000	0.000
126	A	147	GLU	-1	-0.871	-0.925	17.600	-16.436	-16.436	0.000	0.000	0.000	0.000
127	A	148	ASP	-1	-0.815	-0.871	21.907	-10.817	-10.817	0.000	0.000	0.000	0.000
128	A	149	ILE	0	-0.034	-0.034	25.363	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	150	SER	0	-0.069	-0.025	28.402	0.551	0.551	0.000	0.000	0.000	0.000
130	A	151	GLY	0	-0.009	-0.021	30.778	-0.173	-0.173	0.000	0.000	0.000	0.000
131	A	152	ASN	0	0.060	0.010	33.906	0.036	0.036	0.000	0.000	0.000	0.000
132	A	153	VAL	0	0.055	0.025	33.143	-0.227	-0.227	0.000	0.000	0.000	0.000
133	A	154	ASP	-1	-0.845	-0.922	33.449	-8.613	-8.613	0.000	0.000	0.000	0.000
134	A	155	SER	0	0.025	0.005	34.811	0.035	0.035	0.000	0.000	0.000	0.000
135	A	156	PHE	0	0.001	0.029	27.191	-0.221	-0.221	0.000	0.000	0.000	0.000
136	A	157	TRP	0	-0.016	-0.017	28.463	-0.313	-0.313	0.000	0.000	0.000	0.000
137	A	158	LEU	0	-0.096	-0.059	29.682	-0.158	-0.158	0.000	0.000	0.000	0.000
138	A	159	ASP	-1	-0.904	-0.968	32.696	-9.057	-9.057	0.000	0.000	0.000	0.000
139	A	160	GLY	0	0.032	0.042	31.346	0.131	0.131	0.000	0.000	0.000	0.000
140	A	161	GLY	0	0.030	0.023	28.222	-0.152	-0.152	0.000	0.000	0.000	0.000
141	A	162	ILE	0	-0.022	0.023	22.903	-0.500	-0.500	0.000	0.000	0.000	0.000
142	A	163	ARG	1	0.762	0.842	22.053	12.048	12.048	0.000	0.000	0.000	0.000
143	A	164	ILE	0	0.010	0.019	17.707	-0.533	-0.533	0.000	0.000	0.000	0.000
144	A	165	SER	0	-0.026	-0.022	15.372	0.292	0.292	0.000	0.000	0.000	0.000
145	A	166	ALA	0	0.001	-0.010	16.739	-0.075	-0.075	0.000	0.000	0.000	0.000
146	A	167	THR	0	-0.017	-0.029	11.163	0.041	0.041	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.784	-0.854	12.499	-20.904	-20.904	0.000	0.000	0.000	0.000
148	A	169	GLN	0	0.020	-0.003	14.282	-0.110	-0.110	0.000	0.000	0.000	0.000
149	A	170	ILE	0	-0.001	0.003	12.524	0.049	0.049	0.000	0.000	0.000	0.000
150	A	171	SER	0	-0.070	-0.054	10.738	-1.929	-1.929	0.000	0.000	0.000	0.000
151	A	172	PHE	0	0.023	0.017	12.424	-0.112	-0.112	0.000	0.000	0.000	0.000
152	A	173	LEU	0	-0.012	-0.009	15.741	0.525	0.525	0.000	0.000	0.000	0.000
153	A	174	ARG	1	0.831	0.893	9.465	28.648	28.648	0.000	0.000	0.000	0.000
154	A	175	LYS	1	0.822	0.911	12.356	22.339	22.339	0.000	0.000	0.000	0.000
155	A	176	LEU	0	0.046	0.036	15.502	0.732	0.732	0.000	0.000	0.000	0.000
156	A	177	TYR	0	0.014	0.012	17.274	0.868	0.868	0.000	0.000	0.000	0.000
157	A	178	HIS	0	-0.066	-0.063	13.796	1.566	1.566	0.000	0.000	0.000	0.000
158	A	179	ASN	0	-0.014	0.004	17.799	0.329	0.329	0.000	0.000	0.000	0.000
159	A	180	LYS	1	0.903	0.961	12.840	22.278	22.278	0.000	0.000	0.000	0.000
160	A	181	LEU	0	-0.020	0.006	16.921	-0.643	-0.643	0.000	0.000	0.000	0.000
161	A	182	HIS	0	0.008	0.015	17.067	1.035	1.035	0.000	0.000	0.000	0.000
162	A	183	VAL	0	0.016	0.003	21.185	0.537	0.537	0.000	0.000	0.000	0.000
163	A	184	SER	0	0.032	0.027	23.876	-0.324	-0.324	0.000	0.000	0.000	0.000
164	A	185	GLU	-1	-0.793	-0.888	24.235	-12.300	-12.300	0.000	0.000	0.000	0.000
165	A	186	ARG	1	0.892	0.928	25.714	9.361	9.361	0.000	0.000	0.000	0.000
166	A	187	SER	0	0.032	0.014	26.767	0.281	0.281	0.000	0.000	0.000	0.000
167	A	188	GLN	0	0.025	0.006	20.729	-0.602	-0.602	0.000	0.000	0.000	0.000
168	A	189	ARG	1	0.828	0.886	24.892	11.677	11.677	0.000	0.000	0.000	0.000
169	A	190	ILE	0	0.014	0.016	27.181	0.087	0.087	0.000	0.000	0.000	0.000
170	A	191	VAL	0	0.000	-0.004	25.652	0.183	0.183	0.000	0.000	0.000	0.000
171	A	192	LYS	1	0.798	0.886	21.645	14.276	14.276	0.000	0.000	0.000	0.000
172	A	193	GLN	0	-0.061	-0.026	26.419	0.257	0.257	0.000	0.000	0.000	0.000
173	A	194	ALA	0	-0.010	-0.015	29.924	0.173	0.173	0.000	0.000	0.000	0.000
174	A	195	MET	0	-0.008	-0.009	22.518	0.036	0.036	0.000	0.000	0.000	0.000
175	A	196	LEU	0	-0.043	0.004	28.226	-0.276	-0.276	0.000	0.000	0.000	0.000
176	A	197	THR	0	-0.083	-0.038	29.057	0.319	0.319	0.000	0.000	0.000	0.000
177	A	198	GLU	-1	-0.806	-0.871	30.206	-10.040	-10.040	0.000	0.000	0.000	0.000
178	A	199	ALA	0	0.000	-0.003	30.408	-0.403	-0.403	0.000	0.000	0.000	0.000
179	A	200	ASN	0	0.002	0.005	31.523	0.228	0.228	0.000	0.000	0.000	0.000
180	A	201	GLY	0	0.012	0.007	32.905	-0.107	-0.107	0.000	0.000	0.000	0.000
181	A	202	ASP	-1	-0.901	-0.936	29.983	-10.068	-10.068	0.000	0.000	0.000	0.000
182	A	203	TYR	0	-0.062	-0.066	26.807	-0.569	-0.569	0.000	0.000	0.000	0.000
183	A	204	ILE	0	-0.007	0.001	27.070	0.517	0.517	0.000	0.000	0.000	0.000
184	A	205	ILE	0	-0.048	-0.017	25.396	-0.639	-0.639	0.000	0.000	0.000	0.000
185	A	206	ARG	1	0.819	0.893	24.145	12.627	12.627	0.000	0.000	0.000	0.000
186	A	207	ALA	0	-0.011	-0.017	23.838	-0.755	-0.755	0.000	0.000	0.000	0.000
187	A	208	LYS	1	0.826	0.922	25.133	11.317	11.317	0.000	0.000	0.000	0.000
188	A	209	THR	0	-0.008	0.004	26.067	-0.375	-0.375	0.000	0.000	0.000	0.000
189	A	210	GLY	0	0.014	-0.005	27.710	0.121	0.121	0.000	0.000	0.000	0.000
190	A	211	TYR	0	-0.026	-0.030	28.642	0.067	0.067	0.000	0.000	0.000	0.000
191	A	212	SER	0	0.021	0.028	30.892	0.238	0.238	0.000	0.000	0.000	0.000
192	A	213	PRO	0	0.041	0.024	31.733	-0.215	-0.215	0.000	0.000	0.000	0.000
193	A	214	LYS	1	0.978	0.986	30.896	9.692	9.692	0.000	0.000	0.000	0.000
194	A	219	ILE	0	-0.040	0.005	26.143	-0.227	-0.227	0.000	0.000	0.000	0.000
195	A	220	GLY	0	0.022	0.006	28.203	0.276	0.276	0.000	0.000	0.000	0.000
196	A	221	TRP	0	-0.040	-0.033	20.042	-0.606	-0.606	0.000	0.000	0.000	0.000
197	A	222	TRP	0	0.001	-0.015	24.257	0.538	0.538	0.000	0.000	0.000	0.000
198	A	223	VAL	0	0.010	0.014	20.643	-0.527	-0.527	0.000	0.000	0.000	0.000
199	A	224	GLY	0	0.035	0.006	20.803	0.752	0.752	0.000	0.000	0.000	0.000
200	A	225	TRP	0	-0.044	-0.034	19.319	-1.337	-1.337	0.000	0.000	0.000	0.000
201	A	226	VAL	0	0.008	0.006	21.096	0.833	0.833	0.000	0.000	0.000	0.000
202	A	227	GLU	-1	-0.803	-0.891	21.582	-13.970	-13.970	0.000	0.000	0.000	0.000
203	A	228	LEU	0	0.018	-0.002	21.881	0.482	0.482	0.000	0.000	0.000	0.000
204	A	229	ASP	-1	-0.895	-0.937	23.697	-11.916	-11.916	0.000	0.000	0.000	0.000
205	A	230	ASP	-1	-0.888	-0.934	22.003	-13.525	-13.525	0.000	0.000	0.000	0.000
206	A	231	ASN	0	-0.066	-0.046	16.661	-1.701	-1.701	0.000	0.000	0.000	0.000
207	A	232	VAL	0	0.002	0.011	17.540	0.704	0.704	0.000	0.000	0.000	0.000
208	A	233	TRP	0	0.039	0.015	15.224	-2.052	-2.052	0.000	0.000	0.000	0.000
209	A	234	PHE	0	0.015	-0.002	15.218	0.887	0.887	0.000	0.000	0.000	0.000
210	A	235	PHE	0	-0.002	-0.010	16.696	-0.589	-0.589	0.000	0.000	0.000	0.000
211	A	236	ALA	0	-0.018	-0.009	17.432	0.427	0.427	0.000	0.000	0.000	0.000
212	A	237	MET	0	-0.055	0.017	18.678	-0.312	-0.312	0.000	0.000	0.000	0.000
213	A	238	ASN	0	0.036	0.005	20.491	0.634	0.634	0.000	0.000	0.000	0.000
214	A	239	MET	0	0.020	0.010	23.513	-0.234	-0.234	0.000	0.000	0.000	0.000
215	A	240	ASP	-1	-0.776	-0.863	26.232	-11.342	-11.342	0.000	0.000	0.000	0.000
216	A	241	MET	0	-0.085	-0.034	28.894	0.219	0.219	0.000	0.000	0.000	0.000
217	A	242	PRO	0	-0.007	-0.008	32.259	0.078	0.078	0.000	0.000	0.000	0.000
218	A	243	THR	0	0.000	-0.027	35.005	0.120	0.120	0.000	0.000	0.000	0.000
219	A	244	SER	0	0.013	-0.001	35.711	-0.242	-0.242	0.000	0.000	0.000	0.000
220	A	245	ASP	-1	-0.843	-0.890	37.330	-8.008	-8.008	0.000	0.000	0.000	0.000
221	A	246	GLY	0	0.007	-0.002	34.284	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	247	LEU	0	0.013	0.000	32.636	-0.379	-0.379	0.000	0.000	0.000	0.000
223	A	248	GLY	0	0.004	0.017	32.348	-0.270	-0.270	0.000	0.000	0.000	0.000
224	A	249	LEU	0	0.002	-0.009	30.586	-0.205	-0.205	0.000	0.000	0.000	0.000
225	A	250	ARG	1	0.907	0.928	27.385	10.161	10.161	0.000	0.000	0.000	0.000
226	A	251	GLN	0	0.020	0.012	26.576	-0.459	-0.459	0.000	0.000	0.000	0.000
227	A	252	ALA	0	0.021	0.028	28.037	-0.216	-0.216	0.000	0.000	0.000	0.000
228	A	253	ILE	0	0.008	0.002	24.513	-0.119	-0.119	0.000	0.000	0.000	0.000
229	A	254	THR	0	-0.035	-0.025	22.419	-0.540	-0.540	0.000	0.000	0.000	0.000
230	A	255	LYS	1	0.903	0.919	24.122	10.099	10.099	0.000	0.000	0.000	0.000
231	A	256	GLU	-1	-0.809	-0.870	26.694	-10.474	-10.474	0.000	0.000	0.000	0.000
232	A	257	VAL	0	-0.023	-0.007	20.003	-0.054	-0.054	0.000	0.000	0.000	0.000
233	A	258	LEU	0	-0.005	-0.010	20.992	-0.313	-0.313	0.000	0.000	0.000	0.000
234	A	259	LYS	1	0.812	0.907	23.247	10.136	10.136	0.000	0.000	0.000	0.000
235	A	260	GLN	0	-0.057	-0.017	21.006	0.564	0.564	0.000	0.000	0.000	0.000
236	A	261	GLU	-1	-0.874	-0.948	17.950	-15.627	-15.627	0.000	0.000	0.000	0.000
237	A	262	LYS	1	0.901	0.947	21.014	11.500	11.500	0.000	0.000	0.000	0.000
238	A	263	ILE	0	-0.040	0.001	18.659	-0.085	-0.085	0.000	0.000	0.000	0.000
239	A	264	ILE	0	-0.011	-0.005	22.833	0.077	0.077	0.000	0.000	0.000	0.000
240	A	265	PRO	0	0.044	0.022	26.471	-0.050	-0.050	0.000	0.000	0.000	0.000
241	A	266	LEU	0	-0.055	-0.043	29.373	-0.098	-0.098	0.000	0.000	0.000	0.000
242	A	267	GLU	-2	-1.761	-1.846	31.902	-18.373	-18.373	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:MET)