FMO DATABASE

FMODB ID: QL17Y

Calculation Name: 1OTH-A-Xray547

Preferred Name: Ornithine carbamoyltransferase

Target Type: SINGLE PROTEIN

Ligand Name: n-(phosphonoacetyl)-l-ornithine

Ligand 3-letter code: PAO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OTH

Chain ID: A

ChEMBL ID: CHEMBL2222

UniProt ID: P00480

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	321
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5070197.293903
FMO2-HF: Nuclear repulsion	4943613.467513
FMO2-HF: Total energy	-126583.82639
FMO2-MP2: Total energy	-126952.741208

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:34:LYS)

Summations of interaction energy for fragment #1(A:34:LYS)

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.
-117.469	-115.392	20.518	-12.089	-10.507	-0.15

Interaction energy analysis for fragmet #1(A:34:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.725 / q_NPA : 1.837

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	36	GLN	0	0.025	-0.003	2.047	-45.527	-40.748	3.472	-4.325	-3.926	-0.056
4	A	37	LEU	0	0.010	-0.002	5.250	4.777	4.873	-0.001	-0.007	-0.089	0.000
18	A	51	GLU	-1	-0.851	-0.917	1.764	-151.883	-155.009	17.046	-7.607	-6.312	-0.094
318	A	351	LYS	1	0.873	0.939	3.107	93.734	94.062	0.001	-0.150	-0.180	0.000
5	A	38	LYS	1	0.868	0.936	8.766	46.511	46.511	0.000	0.000	0.000	0.000
6	A	39	GLY	0	-0.003	-0.005	10.760	-1.128	-1.128	0.000	0.000	0.000	0.000
7	A	40	ARG	1	0.813	0.917	9.514	53.039	53.039	0.000	0.000	0.000	0.000
8	A	41	ASP	-1	-0.762	-0.879	13.592	-31.325	-31.325	0.000	0.000	0.000	0.000
9	A	42	LEU	0	-0.089	-0.055	15.659	-2.000	-2.000	0.000	0.000	0.000	0.000
10	A	43	LEU	0	0.063	0.032	17.674	1.443	1.443	0.000	0.000	0.000	0.000
11	A	44	THR	0	-0.011	-0.018	18.668	1.008	1.008	0.000	0.000	0.000	0.000
12	A	45	LEU	0	0.043	0.018	14.809	-1.643	-1.643	0.000	0.000	0.000	0.000
13	A	46	LYS	1	0.945	0.971	15.055	28.463	28.463	0.000	0.000	0.000	0.000
14	A	47	ASN	0	-0.011	0.002	15.097	-0.303	-0.303	0.000	0.000	0.000	0.000
15	A	48	PHE	0	-0.004	0.027	10.624	-2.465	-2.465	0.000	0.000	0.000	0.000
16	A	49	THR	0	0.035	0.004	6.856	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	50	GLY	0	0.085	0.033	8.886	0.210	0.210	0.000	0.000	0.000	0.000
19	A	52	GLU	-1	-0.811	-0.912	5.521	-68.301	-68.301	0.000	0.000	0.000	0.000
20	A	53	ILE	0	0.030	0.018	7.296	3.185	3.185	0.000	0.000	0.000	0.000
21	A	54	LYS	1	0.904	0.972	6.670	57.278	57.278	0.000	0.000	0.000	0.000
22	A	55	TYR	0	-0.007	0.000	5.813	-0.356	-0.356	0.000	0.000	0.000	0.000
23	A	56	MET	0	0.023	0.018	7.836	4.743	4.743	0.000	0.000	0.000	0.000
24	A	57	LEU	0	-0.006	0.024	11.334	3.311	3.311	0.000	0.000	0.000	0.000
25	A	58	TRP	0	-0.038	-0.031	5.132	-2.526	-2.526	0.000	0.000	0.000	0.000
26	A	59	LEU	0	-0.005	-0.001	11.137	2.671	2.671	0.000	0.000	0.000	0.000
27	A	60	SER	0	0.009	-0.024	12.690	3.582	3.582	0.000	0.000	0.000	0.000
28	A	61	ALA	0	0.009	0.009	14.407	2.390	2.390	0.000	0.000	0.000	0.000
29	A	62	ASP	-1	-0.802	-0.869	14.069	-36.588	-36.588	0.000	0.000	0.000	0.000
30	A	63	LEU	0	0.054	0.017	16.067	2.085	2.085	0.000	0.000	0.000	0.000
31	A	64	LYS	1	0.774	0.866	18.629	28.820	28.820	0.000	0.000	0.000	0.000
32	A	65	PHE	0	-0.007	-0.016	18.929	1.640	1.640	0.000	0.000	0.000	0.000
33	A	66	ARG	1	0.823	0.871	17.523	32.838	32.838	0.000	0.000	0.000	0.000
34	A	67	ILE	0	-0.003	0.004	21.316	1.191	1.191	0.000	0.000	0.000	0.000
35	A	68	LYS	1	0.801	0.889	23.662	24.044	24.044	0.000	0.000	0.000	0.000
36	A	69	GLN	0	-0.034	-0.011	23.408	1.628	1.628	0.000	0.000	0.000	0.000
37	A	70	LYS	1	0.822	0.903	21.547	28.333	28.333	0.000	0.000	0.000	0.000
38	A	71	GLY	0	0.017	0.033	25.917	0.609	0.609	0.000	0.000	0.000	0.000
39	A	72	GLU	-1	-0.797	-0.868	22.204	-27.572	-27.572	0.000	0.000	0.000	0.000
40	A	73	TYR	0	0.024	0.003	25.064	-0.392	-0.392	0.000	0.000	0.000	0.000
41	A	74	LEU	0	0.003	-0.006	19.176	-0.404	-0.404	0.000	0.000	0.000	0.000
42	A	75	PRO	0	0.012	0.021	21.909	-0.597	-0.597	0.000	0.000	0.000	0.000
43	A	76	LEU	0	-0.035	-0.032	16.353	-0.120	-0.120	0.000	0.000	0.000	0.000
44	A	77	LEU	0	-0.027	-0.019	17.667	-1.217	-1.217	0.000	0.000	0.000	0.000
45	A	78	GLN	0	0.009	0.007	20.881	1.431	1.431	0.000	0.000	0.000	0.000
46	A	79	GLY	0	-0.041	-0.011	23.363	-0.365	-0.365	0.000	0.000	0.000	0.000
47	A	80	LYS	1	0.850	0.953	18.779	28.461	28.461	0.000	0.000	0.000	0.000
48	A	81	SER	0	0.002	-0.007	23.614	1.000	1.000	0.000	0.000	0.000	0.000
49	A	82	LEU	0	-0.011	-0.002	22.784	-0.829	-0.829	0.000	0.000	0.000	0.000
50	A	83	GLY	0	0.048	0.032	25.470	0.978	0.978	0.000	0.000	0.000	0.000
51	A	84	MET	0	-0.072	-0.043	26.746	-1.069	-1.069	0.000	0.000	0.000	0.000
52	A	85	ILE	0	0.060	0.034	28.872	0.809	0.809	0.000	0.000	0.000	0.000
53	A	86	PHE	0	-0.046	-0.038	29.364	-0.712	-0.712	0.000	0.000	0.000	0.000
54	A	87	GLU	-1	-0.799	-0.893	33.141	-18.103	-18.103	0.000	0.000	0.000	0.000
55	A	88	LYS	1	0.769	0.882	32.492	19.662	19.662	0.000	0.000	0.000	0.000
56	A	89	ARG	1	0.990	0.987	34.761	15.198	15.198	0.000	0.000	0.000	0.000
57	A	90	SER	0	0.016	-0.001	31.392	-0.658	-0.658	0.000	0.000	0.000	0.000
58	A	91	THR	0	0.010	0.010	32.814	0.496	0.496	0.000	0.000	0.000	0.000
59	A	92	ARG	1	0.961	0.993	28.540	19.447	19.447	0.000	0.000	0.000	0.000
60	A	93	THR	0	0.026	0.041	26.433	-0.592	-0.592	0.000	0.000	0.000	0.000
61	A	94	ARG	1	0.830	0.940	28.125	18.112	18.112	0.000	0.000	0.000	0.000
62	A	95	LEU	0	0.065	0.022	29.752	-0.298	-0.298	0.000	0.000	0.000	0.000
63	A	96	SER	0	-0.053	-0.031	25.120	-0.364	-0.364	0.000	0.000	0.000	0.000
64	A	97	THR	0	0.026	-0.004	24.252	-0.938	-0.938	0.000	0.000	0.000	0.000
65	A	98	GLU	-1	-0.794	-0.875	25.872	-19.495	-19.495	0.000	0.000	0.000	0.000
66	A	99	THR	0	-0.026	-0.040	28.157	-0.180	-0.180	0.000	0.000	0.000	0.000
67	A	100	GLY	0	0.020	-0.010	24.500	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	101	PHE	0	-0.003	-0.003	21.139	-0.717	-0.717	0.000	0.000	0.000	0.000
69	A	102	ALA	0	0.048	0.028	24.338	-0.146	-0.146	0.000	0.000	0.000	0.000
70	A	103	LEU	0	-0.076	-0.031	25.208	0.285	0.285	0.000	0.000	0.000	0.000
71	A	104	LEU	0	-0.001	-0.001	19.584	-0.479	-0.479	0.000	0.000	0.000	0.000
72	A	105	GLY	0	0.001	-0.001	22.915	-0.518	-0.518	0.000	0.000	0.000	0.000
73	A	106	GLY	0	0.021	0.029	24.354	0.340	0.340	0.000	0.000	0.000	0.000
74	A	107	HIS	0	0.010	-0.018	25.206	0.449	0.449	0.000	0.000	0.000	0.000
75	A	108	PRO	0	-0.052	-0.020	27.521	-0.419	-0.419	0.000	0.000	0.000	0.000
76	A	109	CYS	0	-0.002	-0.010	28.566	1.020	1.020	0.000	0.000	0.000	0.000
77	A	110	PHE	0	-0.016	-0.015	30.801	-0.365	-0.365	0.000	0.000	0.000	0.000
78	A	111	LEU	0	0.022	0.013	31.431	0.525	0.525	0.000	0.000	0.000	0.000
79	A	112	THR	0	-0.037	-0.048	34.201	-0.279	-0.279	0.000	0.000	0.000	0.000
80	A	113	THR	0	0.042	0.000	36.980	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	114	GLN	0	-0.037	-0.017	38.750	0.151	0.151	0.000	0.000	0.000	0.000
82	A	115	ASP	-1	-0.870	-0.895	38.517	-15.473	-15.473	0.000	0.000	0.000	0.000
83	A	116	ILE	0	-0.035	-0.013	34.583	0.001	0.001	0.000	0.000	0.000	0.000
84	A	117	HIS	1	0.888	0.933	38.535	15.361	15.361	0.000	0.000	0.000	0.000
85	A	118	LEU	0	0.042	0.027	32.789	0.201	0.201	0.000	0.000	0.000	0.000
86	A	119	GLY	0	-0.009	0.007	37.212	0.139	0.139	0.000	0.000	0.000	0.000
87	A	120	VAL	0	-0.033	-0.014	38.938	0.348	0.348	0.000	0.000	0.000	0.000
88	A	121	ASN	0	-0.059	-0.036	41.699	0.170	0.170	0.000	0.000	0.000	0.000
89	A	122	GLU	-1	-0.870	-0.936	36.536	-16.468	-16.468	0.000	0.000	0.000	0.000
90	A	123	SER	0	-0.027	-0.033	35.622	-0.388	-0.388	0.000	0.000	0.000	0.000
91	A	124	LEU	0	0.030	0.012	30.298	-0.162	-0.162	0.000	0.000	0.000	0.000
92	A	125	THR	0	0.021	0.008	30.708	-0.488	-0.488	0.000	0.000	0.000	0.000
93	A	126	ASP	-1	-0.841	-0.891	30.982	-17.605	-17.605	0.000	0.000	0.000	0.000
94	A	127	THR	0	0.003	-0.012	31.134	-0.197	-0.197	0.000	0.000	0.000	0.000
95	A	128	ALA	0	-0.004	0.002	27.061	-0.345	-0.345	0.000	0.000	0.000	0.000
96	A	129	ARG	1	0.874	0.942	27.397	19.042	19.042	0.000	0.000	0.000	0.000
97	A	130	VAL	0	0.017	0.013	29.028	-0.252	-0.252	0.000	0.000	0.000	0.000
98	A	131	LEU	0	0.010	0.001	27.445	-0.173	-0.173	0.000	0.000	0.000	0.000
99	A	132	SER	0	-0.006	-0.020	24.919	-0.792	-0.792	0.000	0.000	0.000	0.000
100	A	133	SER	0	-0.095	-0.043	25.527	-0.208	-0.208	0.000	0.000	0.000	0.000
101	A	134	MET	0	-0.072	-0.041	28.146	0.547	0.547	0.000	0.000	0.000	0.000
102	A	135	ALA	0	-0.020	0.011	25.638	0.230	0.230	0.000	0.000	0.000	0.000
103	A	136	ASP	-1	-0.790	-0.905	20.534	-26.501	-26.501	0.000	0.000	0.000	0.000
104	A	137	ALA	0	0.004	-0.009	20.005	-1.581	-1.581	0.000	0.000	0.000	0.000
105	A	138	VAL	0	0.014	0.007	21.884	1.443	1.443	0.000	0.000	0.000	0.000
106	A	139	LEU	0	-0.038	-0.008	23.107	-1.110	-1.110	0.000	0.000	0.000	0.000
107	A	140	ALA	0	0.034	0.012	24.850	1.099	1.099	0.000	0.000	0.000	0.000
108	A	141	ARG	1	0.773	0.893	27.115	20.523	20.523	0.000	0.000	0.000	0.000
109	A	142	VAL	0	0.045	0.014	28.772	0.639	0.639	0.000	0.000	0.000	0.000
110	A	143	TYR	0	0.009	0.004	31.474	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	144	LYS	1	0.985	1.000	31.388	17.166	17.166	0.000	0.000	0.000	0.000
112	A	145	GLN	0	0.024	0.017	23.349	0.021	0.021	0.000	0.000	0.000	0.000
113	A	146	SER	0	0.045	0.013	27.308	-0.395	-0.395	0.000	0.000	0.000	0.000
114	A	147	ASP	-1	-0.874	-0.925	29.103	-19.391	-19.391	0.000	0.000	0.000	0.000
115	A	148	LEU	0	0.003	-0.007	24.650	-0.371	-0.371	0.000	0.000	0.000	0.000
116	A	149	ASP	-1	-0.882	-0.952	24.134	-25.781	-25.781	0.000	0.000	0.000	0.000
117	A	150	THR	0	-0.067	-0.047	24.929	-0.218	-0.218	0.000	0.000	0.000	0.000
118	A	151	LEU	0	-0.029	-0.018	25.850	0.067	0.067	0.000	0.000	0.000	0.000
119	A	152	ALA	0	0.030	0.006	20.894	-0.165	-0.165	0.000	0.000	0.000	0.000
120	A	153	LYS	1	0.868	0.952	22.353	21.966	21.966	0.000	0.000	0.000	0.000
121	A	154	GLU	-1	-0.869	-0.938	24.099	-20.771	-20.771	0.000	0.000	0.000	0.000
122	A	155	ALA	0	-0.003	0.009	23.238	0.733	0.733	0.000	0.000	0.000	0.000
123	A	156	SER	0	-0.033	-0.016	21.016	-0.397	-0.397	0.000	0.000	0.000	0.000
124	A	157	ILE	0	-0.052	-0.014	19.716	-0.888	-0.888	0.000	0.000	0.000	0.000
125	A	158	PRO	0	-0.037	-0.004	16.251	0.377	0.377	0.000	0.000	0.000	0.000
126	A	159	ILE	0	0.037	0.026	18.698	1.227	1.227	0.000	0.000	0.000	0.000
127	A	160	ILE	0	-0.039	-0.034	18.832	-1.743	-1.743	0.000	0.000	0.000	0.000
128	A	161	ASN	0	0.008	-0.006	21.289	2.207	2.207	0.000	0.000	0.000	0.000
129	A	162	GLY	0	0.030	0.004	23.122	-0.772	-0.772	0.000	0.000	0.000	0.000
130	A	163	LEU	0	-0.116	-0.043	25.767	0.909	0.909	0.000	0.000	0.000	0.000
131	A	164	SER	0	0.088	0.037	26.438	0.648	0.648	0.000	0.000	0.000	0.000
132	A	165	ASP	-1	-0.821	-0.925	28.614	-18.986	-18.986	0.000	0.000	0.000	0.000
133	A	166	LEU	0	-0.044	-0.002	26.068	0.175	0.175	0.000	0.000	0.000	0.000
134	A	167	TYR	0	0.045	0.001	22.746	-0.831	-0.831	0.000	0.000	0.000	0.000
135	A	168	HIS	0	0.066	0.038	24.160	0.105	0.105	0.000	0.000	0.000	0.000
136	A	169	PRO	0	-0.014	0.013	18.749	-0.273	-0.273	0.000	0.000	0.000	0.000
137	A	170	ILE	0	0.015	-0.006	19.269	-0.853	-0.853	0.000	0.000	0.000	0.000
138	A	171	GLN	0	-0.032	-0.012	20.798	0.636	0.636	0.000	0.000	0.000	0.000
139	A	172	ILE	0	0.046	0.021	17.733	-0.356	-0.356	0.000	0.000	0.000	0.000
140	A	173	LEU	0	-0.029	-0.005	14.936	-1.173	-1.173	0.000	0.000	0.000	0.000
141	A	174	ALA	0	0.011	0.004	17.561	-0.661	-0.661	0.000	0.000	0.000	0.000
142	A	175	ASP	-1	-0.773	-0.865	20.303	-25.936	-25.936	0.000	0.000	0.000	0.000
143	A	176	TYR	0	-0.007	-0.036	15.129	0.696	0.696	0.000	0.000	0.000	0.000
144	A	177	LEU	0	-0.008	0.003	15.807	-0.750	-0.750	0.000	0.000	0.000	0.000
145	A	178	THR	0	0.002	-0.016	17.474	0.520	0.520	0.000	0.000	0.000	0.000
146	A	179	LEU	0	0.004	0.016	19.167	0.624	0.624	0.000	0.000	0.000	0.000
147	A	180	GLN	0	-0.074	-0.036	13.977	0.836	0.836	0.000	0.000	0.000	0.000
148	A	181	GLU	-1	-0.806	-0.888	17.344	-27.492	-27.492	0.000	0.000	0.000	0.000
149	A	182	HIS	0	-0.047	-0.008	19.965	1.524	1.524	0.000	0.000	0.000	0.000
150	A	183	TYR	0	-0.019	-0.020	19.984	0.584	0.584	0.000	0.000	0.000	0.000
151	A	184	SER	0	-0.040	-0.008	18.003	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	185	SER	0	-0.078	-0.058	15.040	-1.643	-1.643	0.000	0.000	0.000	0.000
153	A	186	LEU	0	-0.020	-0.018	13.721	0.900	0.900	0.000	0.000	0.000	0.000
154	A	187	LYS	1	0.936	0.965	12.517	39.215	39.215	0.000	0.000	0.000	0.000
155	A	188	GLY	0	-0.035	-0.022	15.304	0.933	0.933	0.000	0.000	0.000	0.000
156	A	189	LEU	0	-0.008	0.017	18.777	1.328	1.328	0.000	0.000	0.000	0.000
157	A	190	THR	0	-0.021	-0.014	20.578	-0.908	-0.908	0.000	0.000	0.000	0.000
158	A	191	LEU	0	-0.027	-0.016	19.892	0.561	0.561	0.000	0.000	0.000	0.000
159	A	192	SER	0	0.026	-0.018	24.145	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	193	TRP	0	-0.034	-0.011	27.218	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	194	ILE	0	0.028	0.013	28.987	0.455	0.455	0.000	0.000	0.000	0.000
162	A	195	GLY	0	0.030	0.022	32.775	0.115	0.115	0.000	0.000	0.000	0.000
163	A	196	ASP	-1	-0.796	-0.905	33.407	-17.600	-17.600	0.000	0.000	0.000	0.000
164	A	197	GLY	0	0.036	0.036	31.242	-0.654	-0.654	0.000	0.000	0.000	0.000
165	A	198	ASN	0	-0.076	-0.052	29.619	-0.747	-0.747	0.000	0.000	0.000	0.000
166	A	199	ASN	0	-0.004	-0.022	27.010	-0.589	-0.589	0.000	0.000	0.000	0.000
167	A	200	ILE	0	0.004	0.007	25.326	-1.335	-1.335	0.000	0.000	0.000	0.000
168	A	201	LEU	0	0.062	0.037	24.424	-1.278	-1.278	0.000	0.000	0.000	0.000
169	A	202	HIS	0	0.028	0.000	24.209	-0.633	-0.633	0.000	0.000	0.000	0.000
170	A	203	SER	0	-0.032	-0.029	20.863	-1.240	-1.240	0.000	0.000	0.000	0.000
171	A	204	ILE	0	0.024	0.042	19.592	-1.899	-1.899	0.000	0.000	0.000	0.000
172	A	205	MET	0	-0.024	0.005	19.853	-1.126	-1.126	0.000	0.000	0.000	0.000
173	A	206	MET	0	-0.054	-0.013	18.157	-1.132	-1.132	0.000	0.000	0.000	0.000
174	A	207	SER	0	-0.028	-0.048	15.330	-2.395	-2.395	0.000	0.000	0.000	0.000
175	A	208	ALA	0	0.055	0.034	15.180	-2.045	-2.045	0.000	0.000	0.000	0.000
176	A	209	ALA	0	0.051	0.033	15.900	-1.288	-1.288	0.000	0.000	0.000	0.000
177	A	210	LYS	1	0.794	0.926	11.453	38.791	38.791	0.000	0.000	0.000	0.000
178	A	211	PHE	0	-0.037	-0.040	10.749	-5.640	-5.640	0.000	0.000	0.000	0.000
179	A	212	GLY	0	-0.035	-0.011	12.663	-0.197	-0.197	0.000	0.000	0.000	0.000
180	A	213	MET	0	-0.046	-0.002	14.511	1.721	1.721	0.000	0.000	0.000	0.000
181	A	214	HIS	0	0.040	0.023	17.800	-0.239	-0.239	0.000	0.000	0.000	0.000
182	A	215	LEU	0	-0.025	-0.012	21.125	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	216	GLN	0	-0.019	0.001	23.594	0.339	0.339	0.000	0.000	0.000	0.000
184	A	217	ALA	0	-0.001	-0.012	27.421	-0.098	-0.098	0.000	0.000	0.000	0.000
185	A	218	ALA	0	-0.017	0.006	29.467	0.302	0.302	0.000	0.000	0.000	0.000
186	A	219	THR	0	0.011	0.004	32.418	-0.362	-0.362	0.000	0.000	0.000	0.000
187	A	220	PRO	0	0.020	0.017	35.107	0.286	0.286	0.000	0.000	0.000	0.000
188	A	221	LYS	1	0.931	0.965	37.676	14.510	14.510	0.000	0.000	0.000	0.000
189	A	222	GLY	0	-0.056	-0.031	38.715	0.427	0.427	0.000	0.000	0.000	0.000
190	A	223	TYR	0	-0.072	-0.042	36.607	0.267	0.267	0.000	0.000	0.000	0.000
191	A	224	GLU	-1	-0.774	-0.884	33.071	-17.125	-17.125	0.000	0.000	0.000	0.000
192	A	225	PRO	0	-0.002	-0.003	28.189	-0.058	-0.058	0.000	0.000	0.000	0.000
193	A	226	ASP	-1	-0.840	-0.909	28.090	-20.598	-20.598	0.000	0.000	0.000	0.000
194	A	227	ALA	0	0.026	0.009	28.408	-0.648	-0.648	0.000	0.000	0.000	0.000
195	A	228	SER	0	-0.096	-0.062	26.583	-0.742	-0.742	0.000	0.000	0.000	0.000
196	A	229	VAL	0	-0.014	-0.018	23.386	-1.126	-1.126	0.000	0.000	0.000	0.000
197	A	230	THR	0	0.017	-0.002	23.824	-0.926	-0.926	0.000	0.000	0.000	0.000
198	A	231	LYS	1	0.984	0.999	24.855	21.408	21.408	0.000	0.000	0.000	0.000
199	A	232	LEU	0	-0.020	-0.009	18.563	-0.530	-0.530	0.000	0.000	0.000	0.000
200	A	233	ALA	0	0.036	0.021	20.076	-1.500	-1.500	0.000	0.000	0.000	0.000
201	A	234	GLU	-1	-0.923	-0.968	21.090	-22.733	-22.733	0.000	0.000	0.000	0.000
202	A	235	GLN	0	-0.112	-0.054	17.633	0.974	0.974	0.000	0.000	0.000	0.000
203	A	236	TYR	0	0.025	-0.001	15.651	-1.075	-1.075	0.000	0.000	0.000	0.000
204	A	237	ALA	0	0.028	0.023	16.817	-1.559	-1.559	0.000	0.000	0.000	0.000
205	A	238	LYS	1	0.941	0.970	18.768	24.808	24.808	0.000	0.000	0.000	0.000
206	A	239	GLU	-1	-0.917	-0.959	14.728	-35.998	-35.998	0.000	0.000	0.000	0.000
207	A	240	ASN	0	-0.098	-0.062	12.219	-4.312	-4.312	0.000	0.000	0.000	0.000
208	A	241	GLY	0	-0.021	0.008	14.855	-0.230	-0.230	0.000	0.000	0.000	0.000
209	A	242	THR	0	-0.066	-0.029	16.701	0.722	0.722	0.000	0.000	0.000	0.000
210	A	243	LYS	1	0.901	0.940	19.479	21.704	21.704	0.000	0.000	0.000	0.000
211	A	244	LEU	0	0.023	0.004	22.833	-0.550	-0.550	0.000	0.000	0.000	0.000
212	A	245	LEU	0	-0.044	-0.017	24.530	0.560	0.560	0.000	0.000	0.000	0.000
213	A	246	LEU	0	0.020	0.017	27.666	-0.146	-0.146	0.000	0.000	0.000	0.000
214	A	247	THR	0	0.023	0.009	30.382	0.626	0.626	0.000	0.000	0.000	0.000
215	A	248	ASN	0	-0.018	-0.013	33.917	0.127	0.127	0.000	0.000	0.000	0.000
216	A	249	ASP	-1	-0.826	-0.897	36.503	-15.547	-15.547	0.000	0.000	0.000	0.000
217	A	250	PRO	0	0.037	-0.012	35.434	-0.537	-0.537	0.000	0.000	0.000	0.000
218	A	251	LEU	0	-0.027	-0.013	34.884	-0.414	-0.414	0.000	0.000	0.000	0.000
219	A	252	GLU	-1	-0.924	-0.964	34.129	-17.221	-17.221	0.000	0.000	0.000	0.000
220	A	253	ALA	0	-0.047	-0.010	30.907	-0.577	-0.577	0.000	0.000	0.000	0.000
221	A	254	ALA	0	0.004	0.004	30.169	-0.757	-0.757	0.000	0.000	0.000	0.000
222	A	255	HIS	0	0.021	0.014	31.487	-0.222	-0.222	0.000	0.000	0.000	0.000
223	A	256	GLY	0	-0.009	0.005	29.974	-0.520	-0.520	0.000	0.000	0.000	0.000
224	A	257	GLY	0	-0.002	0.007	27.157	-0.774	-0.774	0.000	0.000	0.000	0.000
225	A	258	ASN	0	-0.014	-0.030	24.063	-0.024	-0.024	0.000	0.000	0.000	0.000
226	A	259	VAL	0	0.001	0.002	22.899	0.044	0.044	0.000	0.000	0.000	0.000
227	A	260	LEU	0	0.004	0.016	26.246	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	261	ILE	0	-0.018	-0.018	24.036	-0.251	-0.251	0.000	0.000	0.000	0.000
229	A	262	THR	0	-0.021	-0.031	28.608	0.506	0.506	0.000	0.000	0.000	0.000
230	A	263	ASP	-1	-0.760	-0.891	30.230	-20.245	-20.245	0.000	0.000	0.000	0.000
231	A	264	THR	0	-0.089	-0.061	32.272	0.811	0.811	0.000	0.000	0.000	0.000
232	A	265	TRP	0	0.050	0.025	35.443	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	266	ILE	0	-0.037	-0.006	37.782	0.254	0.254	0.000	0.000	0.000	0.000
234	A	267	SER	0	0.035	0.042	34.009	-0.309	-0.309	0.000	0.000	0.000	0.000
235	A	268	MET	0	-0.066	-0.042	33.447	0.489	0.489	0.000	0.000	0.000	0.000
236	A	269	GLY	0	0.047	0.023	36.081	-0.428	-0.428	0.000	0.000	0.000	0.000
237	A	270	ARG	1	0.873	0.924	35.213	17.071	17.071	0.000	0.000	0.000	0.000
238	A	271	GLU	-1	-0.854	-0.941	39.958	-15.700	-15.700	0.000	0.000	0.000	0.000
239	A	272	GLU	-1	-0.916	-0.954	42.878	-13.505	-13.505	0.000	0.000	0.000	0.000
240	A	273	GLU	-1	-0.800	-0.871	40.500	-15.515	-15.515	0.000	0.000	0.000	0.000
241	A	274	LYS	1	0.956	0.988	43.749	14.026	14.026	0.000	0.000	0.000	0.000
242	A	275	LYS	1	0.961	0.973	44.680	12.179	12.179	0.000	0.000	0.000	0.000
243	A	276	LYS	1	0.978	0.992	45.160	13.610	13.610	0.000	0.000	0.000	0.000
244	A	277	ARG	1	0.795	0.870	36.802	16.491	16.491	0.000	0.000	0.000	0.000
245	A	278	LEU	0	0.014	-0.001	43.125	-0.078	-0.078	0.000	0.000	0.000	0.000
246	A	279	GLN	0	-0.044	-0.007	45.158	0.084	0.084	0.000	0.000	0.000	0.000
247	A	280	ALA	0	0.000	-0.009	42.841	0.072	0.072	0.000	0.000	0.000	0.000
248	A	281	PHE	0	0.002	0.005	36.543	-0.203	-0.203	0.000	0.000	0.000	0.000
249	A	282	GLN	0	-0.058	-0.023	41.624	0.062	0.062	0.000	0.000	0.000	0.000
250	A	283	GLY	0	0.009	0.005	42.627	0.018	0.018	0.000	0.000	0.000	0.000
251	A	284	TYR	0	-0.055	-0.053	36.684	-0.116	-0.116	0.000	0.000	0.000	0.000
252	A	285	GLN	0	-0.072	-0.016	37.552	-0.161	-0.161	0.000	0.000	0.000	0.000
253	A	286	VAL	0	-0.021	-0.015	33.483	0.072	0.072	0.000	0.000	0.000	0.000
254	A	287	THR	0	0.065	0.018	36.779	0.254	0.254	0.000	0.000	0.000	0.000
255	A	288	MET	0	0.024	0.003	37.183	-0.506	-0.506	0.000	0.000	0.000	0.000
256	A	289	LYS	1	0.879	0.938	39.486	13.695	13.695	0.000	0.000	0.000	0.000
257	A	290	THR	0	0.053	0.029	34.547	0.039	0.039	0.000	0.000	0.000	0.000
258	A	291	ALA	0	0.032	0.015	34.539	-0.330	-0.330	0.000	0.000	0.000	0.000
259	A	292	LYS	1	0.879	0.950	35.238	14.064	14.064	0.000	0.000	0.000	0.000
260	A	293	VAL	0	-0.005	0.007	34.682	0.195	0.195	0.000	0.000	0.000	0.000
261	A	294	ALA	0	0.015	0.027	31.028	-0.377	-0.377	0.000	0.000	0.000	0.000
262	A	295	ALA	0	0.003	0.012	28.589	0.430	0.430	0.000	0.000	0.000	0.000
263	A	296	SER	0	0.016	-0.012	30.640	-0.033	-0.033	0.000	0.000	0.000	0.000
264	A	297	ASP	-1	-0.865	-0.922	25.749	-21.686	-21.686	0.000	0.000	0.000	0.000
265	A	298	TRP	0	-0.005	0.015	27.885	-0.609	-0.609	0.000	0.000	0.000	0.000
266	A	299	THR	0	0.018	0.001	25.938	0.253	0.253	0.000	0.000	0.000	0.000
267	A	300	PHE	0	0.000	-0.012	28.434	0.137	0.137	0.000	0.000	0.000	0.000
268	A	301	LEU	0	-0.003	0.009	23.374	-0.376	-0.376	0.000	0.000	0.000	0.000
269	A	302	HIS	0	0.001	-0.017	27.989	0.120	0.120	0.000	0.000	0.000	0.000
270	A	303	CYS	0	0.037	0.036	27.111	0.083	0.083	0.000	0.000	0.000	0.000
271	A	304	LEU	0	-0.057	-0.019	28.740	0.226	0.226	0.000	0.000	0.000	0.000
272	A	305	PRO	0	-0.100	-0.059	31.980	-0.381	-0.381	0.000	0.000	0.000	0.000
273	A	306	ARG	1	0.804	0.878	34.799	15.892	15.892	0.000	0.000	0.000	0.000
274	A	307	LYS	1	0.793	0.905	36.397	17.028	17.028	0.000	0.000	0.000	0.000
275	A	308	PRO	0	0.018	0.001	39.353	-0.273	-0.273	0.000	0.000	0.000	0.000
276	A	309	GLU	-1	-0.884	-0.946	40.991	-14.436	-14.436	0.000	0.000	0.000	0.000
277	A	310	GLU	-1	-0.760	-0.873	35.675	-16.723	-16.723	0.000	0.000	0.000	0.000
278	A	311	VAL	0	-0.006	-0.002	35.189	-0.329	-0.329	0.000	0.000	0.000	0.000
279	A	312	ASP	-1	-0.788	-0.870	37.793	-15.082	-15.082	0.000	0.000	0.000	0.000
280	A	313	ASP	-1	-0.793	-0.920	38.946	-15.275	-15.275	0.000	0.000	0.000	0.000
281	A	314	GLU	-1	-0.963	-0.971	39.879	-14.637	-14.637	0.000	0.000	0.000	0.000
282	A	315	VAL	0	-0.001	-0.011	34.446	-0.308	-0.308	0.000	0.000	0.000	0.000
283	A	316	PHE	0	-0.022	-0.007	34.047	-0.545	-0.545	0.000	0.000	0.000	0.000
284	A	317	TYR	0	-0.025	-0.014	35.217	-0.577	-0.577	0.000	0.000	0.000	0.000
285	A	318	SER	0	0.029	0.041	34.667	0.156	0.156	0.000	0.000	0.000	0.000
286	A	319	PRO	0	-0.022	-0.019	34.247	-0.429	-0.429	0.000	0.000	0.000	0.000
287	A	320	ARG	1	0.805	0.900	30.995	18.110	18.110	0.000	0.000	0.000	0.000
288	A	321	SER	0	-0.032	-0.024	30.029	-0.955	-0.955	0.000	0.000	0.000	0.000
289	A	322	LEU	0	-0.003	-0.009	24.549	-0.038	-0.038	0.000	0.000	0.000	0.000
290	A	323	VAL	0	0.042	0.024	27.353	-0.609	-0.609	0.000	0.000	0.000	0.000
291	A	324	PHE	0	-0.011	-0.008	29.246	-0.210	-0.210	0.000	0.000	0.000	0.000
292	A	325	PRO	0	0.019	-0.001	25.645	-0.314	-0.314	0.000	0.000	0.000	0.000
293	A	326	GLU	-1	-0.770	-0.883	24.272	-23.528	-23.528	0.000	0.000	0.000	0.000
294	A	327	ALA	0	-0.056	-0.043	24.986	-0.635	-0.635	0.000	0.000	0.000	0.000
295	A	328	GLU	-1	-0.818	-0.878	25.741	-23.522	-23.522	0.000	0.000	0.000	0.000
296	A	329	ASN	0	0.012	-0.007	21.097	-0.914	-0.914	0.000	0.000	0.000	0.000
297	A	330	ARG	1	0.851	0.938	21.478	23.805	23.805	0.000	0.000	0.000	0.000
298	A	331	LYS	1	0.889	0.943	22.895	22.296	22.296	0.000	0.000	0.000	0.000
299	A	332	TRP	0	0.008	-0.025	19.935	-0.754	-0.754	0.000	0.000	0.000	0.000
300	A	333	THR	0	0.017	-0.007	17.194	-1.279	-1.279	0.000	0.000	0.000	0.000
301	A	334	ILE	0	-0.035	-0.007	17.974	-1.700	-1.700	0.000	0.000	0.000	0.000
302	A	335	MET	0	-0.042	0.011	19.480	-0.117	-0.117	0.000	0.000	0.000	0.000
303	A	336	ALA	0	0.032	0.022	14.666	-0.847	-0.847	0.000	0.000	0.000	0.000
304	A	337	VAL	0	-0.027	-0.008	14.558	-2.455	-2.455	0.000	0.000	0.000	0.000
305	A	338	MET	0	0.032	0.015	15.084	-1.575	-1.575	0.000	0.000	0.000	0.000
306	A	339	VAL	0	0.026	0.019	13.403	-0.449	-0.449	0.000	0.000	0.000	0.000
307	A	340	SER	0	-0.080	-0.031	10.596	-2.088	-2.088	0.000	0.000	0.000	0.000
308	A	341	LEU	0	-0.018	-0.007	10.922	-2.964	-2.964	0.000	0.000	0.000	0.000
309	A	342	LEU	0	0.022	0.015	13.530	0.389	0.389	0.000	0.000	0.000	0.000
310	A	343	THR	0	-0.069	-0.044	13.302	0.997	0.997	0.000	0.000	0.000	0.000
311	A	344	ASP	-1	-0.841	-0.908	9.522	-48.943	-48.943	0.000	0.000	0.000	0.000
312	A	345	TYR	0	-0.063	-0.049	9.959	-0.917	-0.917	0.000	0.000	0.000	0.000
313	A	346	SER	0	-0.013	-0.008	8.646	-5.265	-5.265	0.000	0.000	0.000	0.000
314	A	347	PRO	0	-0.050	-0.029	9.051	3.783	3.783	0.000	0.000	0.000	0.000
315	A	348	GLN	0	-0.002	-0.003	11.869	-0.236	-0.236	0.000	0.000	0.000	0.000
316	A	349	LEU	0	-0.043	-0.012	13.793	0.662	0.662	0.000	0.000	0.000	0.000
317	A	350	GLN	0	0.016	0.013	12.133	-3.396	-3.396	0.000	0.000	0.000	0.000
319	A	352	PRO	0	0.007	0.017	9.755	1.028	1.028	0.000	0.000	0.000	0.000
320	A	353	LYS	1	0.937	0.972	10.446	30.154	30.154	0.000	0.000	0.000	0.000
321	A	354	PHE	-1	-0.744	-0.882	8.647	-41.115	-41.115	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:LYS)