FMO DATABASE

FMODB ID: 55Z2Z

Calculation Name: 1FV9-A-Xray547

Preferred Name: Urokinase-type plasminogen activator

Target Type: SINGLE PROTEIN

Ligand Name: 2-amino-5-hydroxy-benzimidazole

Ligand 3-letter code: 172

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FV9

Chain ID: A

ChEMBL ID: CHEMBL3286

UniProt ID: P00749

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3269729.958949
FMO2-HF: Nuclear repulsion	3170716.930519
FMO2-HF: Total energy	-99013.028431
FMO2-MP2: Total energy	-99293.812716

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:ILE)

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

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.
-98.154	-83.831	40.729	-22.594	-32.452	-0.243

Interaction energy analysis for fragmet #1(A:1:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.717 / q_NPA : 0.854

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	GLY	0	0.059	0.016	1.944	8.979	11.382	2.116	-2.060	-2.459	-0.005
4	A	4	GLY	0	-0.093	-0.043	3.095	-5.192	-4.377	0.174	-0.464	-0.525	-0.006
5	A	5	GLU	-1	-0.889	-0.922	4.855	-22.933	-22.870	-0.001	-0.005	-0.057	0.000
135	A	136	ILE	0	-0.034	-0.015	2.283	0.222	1.127	0.999	-0.339	-1.564	0.000
136	A	137	THR	0	0.016	-0.024	2.895	-5.057	-3.463	1.081	-0.893	-1.782	-0.008
137	A	138	GLY	0	-0.017	-0.014	2.904	2.176	2.316	0.667	0.268	-1.075	-0.003
138	A	139	PHE	0	0.006	0.008	3.947	-1.570	-1.284	0.003	-0.019	-0.271	0.000
139	A	140	GLY	0	0.032	0.022	3.051	6.326	6.891	0.071	-0.208	-0.428	-0.001
140	A	141	LYS	1	0.829	0.913	2.276	11.190	12.305	4.173	-2.717	-2.570	-0.030
141	A	142	GLU	-1	-0.816	-0.885	1.879	-80.359	-81.425	8.130	-3.958	-3.106	-0.052
142	A	143	ASN	0	-0.008	-0.019	4.360	3.056	3.087	-0.001	-0.019	-0.010	0.000
149	A	150	PRO	0	0.031	0.032	3.807	5.843	5.965	-0.001	-0.019	-0.102	0.000
153	A	154	LYS	1	0.857	0.921	2.584	58.819	60.668	0.862	-0.688	-2.022	-0.003
154	A	155	MET	0	-0.005	0.007	2.542	-3.386	-1.920	0.991	-0.910	-1.548	-0.009
155	A	156	THR	0	0.025	0.002	2.487	-0.754	-0.226	2.383	-0.322	-2.589	-0.002
156	A	157	VAL	0	0.002	0.004	3.975	1.183	1.343	0.001	-0.004	-0.157	0.000
188	A	190	THR	0	0.010	0.015	4.193	-4.430	-4.284	0.001	-0.035	-0.111	0.000
189	A	191	ASP	-1	-0.777	-0.879	3.550	-32.809	-32.401	0.003	-0.095	-0.316	0.000
190	A	192	SER	0	-0.003	-0.005	2.338	-19.646	-17.088	4.337	-3.171	-3.724	-0.033
191	A	193	CYS	0	-0.081	-0.024	3.098	7.497	8.087	0.054	0.111	-0.754	-0.001
192	A	194	GLN	0	0.026	-0.022	4.670	2.565	2.663	-0.001	-0.005	-0.092	0.000
193	A	195	GLY	0	0.038	0.020	5.200	-6.575	-6.535	-0.001	-0.001	-0.037	0.000
194	A	196	ASP	-1	-0.760	-0.879	1.823	-121.527	-122.069	14.689	-7.033	-7.113	-0.090
195	A	197	SER	0	-0.021	-0.016	5.001	4.404	4.453	-0.001	-0.008	-0.040	0.000
6	A	6	PHE	0	-0.048	-0.027	5.613	-4.788	-4.788	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.008	0.003	6.421	3.311	3.311	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.023	-0.041	8.970	-0.468	-0.468	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.002	0.001	11.109	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.863	-0.924	12.135	-17.410	-17.410	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.056	-0.022	10.555	1.584	1.584	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.003	0.028	7.385	-1.699	-1.699	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.037	0.026	10.385	-0.390	-0.390	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.009	0.013	9.163	1.833	1.833	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.024	-0.017	6.346	-0.278	-0.278	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.008	-0.004	10.498	1.118	1.118	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.004	0.006	11.132	-1.621	-1.621	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.011	-0.007	12.208	2.287	2.287	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.034	-0.043	13.541	-1.609	-1.609	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.936	0.979	16.086	16.550	16.550	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.796	0.880	18.794	12.678	12.678	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.024	0.021	18.760	0.257	0.257	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.980	0.982	23.606	10.794	10.794	0.000	0.000	0.000	0.000
24	A	23	GLY	0	0.001	0.009	27.366	0.179	0.179	0.000	0.000	0.000	0.000
25	A	24	GLY	0	0.013	0.007	24.708	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.016	-0.012	22.361	-0.538	-0.538	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.023	-0.025	17.936	0.072	0.072	0.000	0.000	0.000	0.000
28	A	27	THR	0	0.032	0.021	15.531	-0.104	-0.104	0.000	0.000	0.000	0.000
29	A	28	TYR	0	0.011	0.001	7.632	1.356	1.356	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.050	-0.021	12.662	0.005	0.005	0.000	0.000	0.000	0.000
31	A	30	CYS	0	-0.112	-0.042	9.645	-2.934	-2.934	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.073	0.055	8.016	0.686	0.686	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.043	0.017	9.037	1.867	1.867	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.029	-0.005	10.379	-1.362	-1.362	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.021	-0.004	12.371	1.020	1.020	0.000	0.000	0.000	0.000
36	A	35	MET	0	0.000	0.001	15.828	-0.159	-0.159	0.000	0.000	0.000	0.000
37	A	36	SER	0	0.005	-0.014	18.361	0.743	0.743	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.051	0.021	20.840	-0.385	-0.385	0.000	0.000	0.000	0.000
39	A	38	CYS	0	-0.079	-0.047	22.655	-0.288	-0.288	0.000	0.000	0.000	0.000
40	A	39	TRP	0	0.005	0.002	20.497	0.014	0.014	0.000	0.000	0.000	0.000
41	A	40	VAL	0	0.030	0.022	14.440	-0.282	-0.282	0.000	0.000	0.000	0.000
42	A	41	ILE	0	-0.034	-0.007	13.896	0.611	0.611	0.000	0.000	0.000	0.000
43	A	42	SER	0	0.017	-0.016	12.037	-1.308	-1.308	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.050	0.025	12.882	0.937	0.937	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.049	-0.018	14.532	0.292	0.292	0.000	0.000	0.000	0.000
46	A	45	HIS	1	0.881	0.941	11.414	23.932	23.932	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.036	-0.012	14.779	0.207	0.207	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.011	-0.002	18.658	0.764	0.764	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.890	-0.934	19.578	-14.871	-14.871	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.039	-0.018	18.609	0.744	0.744	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.031	0.035	22.314	-0.250	-0.250	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.885	0.926	23.942	11.934	11.934	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.893	0.942	23.838	10.327	10.327	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.831	-0.918	24.034	-11.431	-11.431	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.887	-0.922	22.767	-12.493	-12.493	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.066	-0.048	17.808	-1.012	-1.012	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.065	-0.027	19.307	0.933	0.933	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.009	0.006	16.088	-1.098	-1.098	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.010	-0.009	15.573	1.391	1.391	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.031	0.017	14.786	-1.079	-1.079	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.073	0.028	15.433	0.640	0.640	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.789	0.903	13.453	19.314	19.314	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.034	0.001	11.491	-0.909	-0.909	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.900	0.944	11.088	19.785	19.785	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.007	0.028	9.062	1.564	1.564	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.040	-0.036	11.858	1.911	1.911	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.004	0.001	15.163	1.538	1.538	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.057	-0.039	16.801	-0.656	-0.656	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.028	-0.017	15.862	-0.401	-0.401	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.006	-0.014	16.738	1.143	1.143	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.019	19.392	-0.298	-0.298	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.808	-0.864	18.279	-16.356	-16.356	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.046	-0.017	19.314	0.900	0.900	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.946	0.979	19.477	12.407	12.407	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.041	-0.033	19.581	0.751	0.751	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.784	-0.879	21.445	-12.743	-12.743	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.017	-0.017	20.460	-0.191	-0.191	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.892	-0.955	23.425	-10.400	-10.400	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.024	-0.035	24.803	0.341	0.341	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.005	0.019	19.838	-0.503	-0.503	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.045	-0.006	22.307	0.435	0.435	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.051	0.020	20.047	-0.742	-0.742	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.015	-0.011	21.349	0.912	0.912	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.829	0.895	23.167	10.562	10.562	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.825	-0.895	25.478	-10.685	-10.685	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.048	-0.043	17.853	-0.059	-0.059	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.019	-0.009	22.193	0.342	0.342	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.010	-0.010	19.603	-0.740	-0.740	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.824	-0.891	20.809	-12.550	-12.550	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.003	-0.018	20.036	-0.830	-0.830	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.085	-0.035	16.096	-0.234	-0.234	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.025	0.010	16.051	-1.300	-1.300	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.055	0.043	15.491	0.968	0.968	0.000	0.000	0.000	0.000
94	A	94	HIS	1	0.804	0.902	17.560	13.946	13.946	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.017	-0.009	20.273	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.716	-0.839	14.763	-19.425	-19.425	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.049	-0.010	15.846	-0.889	-0.889	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.019	-0.005	16.778	0.813	0.813	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.025	0.000	17.271	-0.670	-0.670	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.011	0.003	16.274	0.393	0.393	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.908	0.968	20.060	10.794	10.794	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.015	0.006	19.238	0.171	0.171	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.853	0.932	22.476	11.553	11.553	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.010	-0.007	24.991	-0.306	-0.306	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.986	0.969	26.248	11.168	11.168	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.907	-0.913	29.236	-10.134	-10.134	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.006	0.002	30.081	0.235	0.235	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.942	0.976	27.832	9.963	9.963	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.064	0.033	21.451	0.271	0.271	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.017	-0.024	23.359	0.080	0.080	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.004	-0.006	21.701	-0.369	-0.369	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.034	0.029	20.725	0.334	0.334	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.965	0.994	19.370	14.057	14.057	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.007	-0.006	16.638	-0.214	-0.214	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.018	0.009	16.249	-0.896	-0.896	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.000	-0.027	16.579	0.543	0.543	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.013	0.008	16.357	-0.635	-0.635	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.002	0.003	12.565	0.008	0.008	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.023	-0.003	15.875	0.553	0.553	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.029	0.008	16.829	-0.809	-0.809	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.011	0.015	17.071	0.365	0.365	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.000	-0.002	19.533	0.535	0.535	0.000	0.000	0.000	0.000
123	A	124	MET	0	0.019	-0.008	22.685	-0.421	-0.421	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.011	-0.010	24.619	0.152	0.152	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.040	-0.023	22.900	0.197	0.197	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.803	-0.866	17.892	-14.996	-14.996	0.000	0.000	0.000	0.000
127	A	128	PRO	0	-0.004	0.001	16.143	0.541	0.541	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.027	0.020	18.473	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.020	0.007	17.621	-0.749	-0.749	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.028	-0.024	16.722	0.587	0.587	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.004	-0.015	14.722	0.225	0.225	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.012	-0.011	11.993	-0.787	-0.787	0.000	0.000	0.000	0.000
133	A	134	CYS	0	-0.047	-0.009	10.048	0.905	0.905	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.819	-0.919	6.612	-25.941	-25.941	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.002	-0.021	6.784	0.216	0.216	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.006	-0.016	7.935	1.143	1.143	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.797	-0.865	7.043	-35.424	-35.424	0.000	0.000	0.000	0.000
146	A	147	TYR	0	-0.020	-0.036	9.451	-0.884	-0.884	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.018	0.000	10.113	1.343	1.343	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.012	-0.009	6.796	-3.809	-3.809	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.773	-0.891	7.080	-22.511	-22.511	0.000	0.000	0.000	0.000
151	A	152	GLN	0	-0.052	-0.027	8.706	3.603	3.603	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.002	0.014	5.922	-4.447	-4.447	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.027	0.007	6.284	-0.091	-0.091	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.917	0.965	8.272	18.919	18.919	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.028	0.019	11.910	-0.747	-0.747	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.008	-0.004	13.121	1.089	1.089	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.003	0.004	16.007	0.484	0.484	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.003	-0.005	19.651	0.031	0.031	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.982	0.977	21.292	10.822	10.822	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.859	-0.911	18.032	-15.251	-15.251	0.000	0.000	0.000	0.000
165	A	166	CYS	0	-0.003	-0.009	13.284	-1.355	-1.355	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.001	-0.003	19.089	-0.151	-0.151	0.000	0.000	0.000	0.000
167	A	168	GLN	0	0.028	0.029	21.212	0.816	0.816	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.010	0.003	22.212	-0.526	-0.526	0.000	0.000	0.000	0.000
169	A	170	HIS	1	0.880	0.931	21.963	12.250	12.250	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.057	-0.036	17.059	-0.562	-0.562	0.000	0.000	0.000	0.000
171	A	172	TYR	0	0.034	-0.009	12.590	-0.241	-0.241	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.008	0.019	19.638	0.361	0.361	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.028	-0.035	22.554	-0.298	-0.298	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.771	-0.869	20.354	-13.605	-13.605	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.015	-0.004	17.058	-0.565	-0.565	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.027	0.000	19.829	0.843	0.843	0.000	0.000	0.000	0.000
177	A	178	THR	0	0.023	0.003	20.682	-0.644	-0.644	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.901	0.945	20.819	12.696	12.696	0.000	0.000	0.000	0.000
179	A	180	MET	0	-0.046	-0.004	16.552	-0.757	-0.757	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.009	0.012	13.901	0.781	0.781	0.000	0.000	0.000	0.000
181	A	183	ALA	0	0.018	0.012	9.492	1.074	1.074	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.032	-0.001	8.655	-1.641	-1.641	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.817	-0.911	8.040	-22.880	-22.880	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.104	-0.061	9.791	0.681	0.681	0.000	0.000	0.000	0.000
185	A	187	GLN	0	0.045	0.003	12.542	-0.093	-0.093	0.000	0.000	0.000	0.000
186	A	188	TRP	0	0.004	0.006	11.531	1.334	1.334	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.915	0.971	9.189	21.884	21.884	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.003	-0.016	8.487	0.411	0.411	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.007	0.010	5.832	1.887	1.887	0.000	0.000	0.000	0.000
198	A	200	PRO	0	-0.034	-0.005	5.648	1.461	1.461	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.001	0.005	6.028	-2.759	-2.759	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.029	-0.016	8.433	2.366	2.366	0.000	0.000	0.000	0.000
201	A	204	SER	0	0.051	0.014	13.231	0.295	0.295	0.000	0.000	0.000	0.000
202	A	205	LEU	0	0.009	0.006	16.279	0.328	0.328	0.000	0.000	0.000	0.000
203	A	206	GLN	0	-0.013	-0.014	19.341	0.360	0.360	0.000	0.000	0.000	0.000
204	A	207	GLY	0	0.034	0.019	20.529	0.418	0.418	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.846	0.938	16.815	14.236	14.236	0.000	0.000	0.000	0.000
206	A	209	MET	0	0.014	0.013	11.906	0.336	0.336	0.000	0.000	0.000	0.000
207	A	210	THR	0	-0.008	-0.005	14.827	0.712	0.712	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.001	-0.002	11.164	-0.922	-0.922	0.000	0.000	0.000	0.000
209	A	212	THR	0	0.006	-0.009	12.825	0.949	0.949	0.000	0.000	0.000	0.000
210	A	213	GLY	0	0.003	-0.017	11.745	0.803	0.803	0.000	0.000	0.000	0.000
211	A	214	ILE	0	-0.032	0.003	9.827	-0.476	-0.476	0.000	0.000	0.000	0.000
212	A	215	VAL	0	0.010	0.012	5.071	1.426	1.426	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.040	-0.041	8.459	0.571	0.571	0.000	0.000	0.000	0.000
214	A	217	TRP	0	0.024	0.003	11.163	-0.775	-0.775	0.000	0.000	0.000	0.000
215	A	218	GLY	0	0.088	0.042	10.287	-0.739	-0.739	0.000	0.000	0.000	0.000
216	A	219	ARG	1	0.924	0.977	11.284	20.260	20.260	0.000	0.000	0.000	0.000
217	A	220	GLY	0	-0.023	-0.017	10.729	0.936	0.936	0.000	0.000	0.000	0.000
218	A	222	ALA	0	0.043	0.030	6.616	1.118	1.118	0.000	0.000	0.000	0.000
219	A	223	LEU	0	-0.004	-0.005	8.225	2.700	2.700	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.878	0.941	11.892	15.737	15.737	0.000	0.000	0.000	0.000
221	A	225	ASP	-1	-0.861	-0.921	15.007	-15.115	-15.115	0.000	0.000	0.000	0.000
222	A	226	LYS	1	0.741	0.857	12.719	18.402	18.402	0.000	0.000	0.000	0.000
223	A	227	PRO	0	0.004	0.013	11.271	-1.625	-1.625	0.000	0.000	0.000	0.000
224	A	228	GLY	0	0.104	0.091	8.538	0.075	0.075	0.000	0.000	0.000	0.000
225	A	229	VAL	0	-0.027	-0.035	9.523	2.243	2.243	0.000	0.000	0.000	0.000
226	A	230	TYR	0	0.002	-0.002	6.034	-0.609	-0.609	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.030	-0.015	12.013	1.409	1.409	0.000	0.000	0.000	0.000
228	A	232	ARG	1	0.920	0.973	14.265	13.977	13.977	0.000	0.000	0.000	0.000
229	A	233	VAL	0	0.017	0.006	14.432	0.887	0.887	0.000	0.000	0.000	0.000
230	A	234	SER	0	-0.035	-0.048	17.327	0.629	0.629	0.000	0.000	0.000	0.000
231	A	235	HIS	0	0.011	-0.007	20.506	0.212	0.212	0.000	0.000	0.000	0.000
232	A	236	PHE	0	-0.024	-0.011	19.123	0.441	0.441	0.000	0.000	0.000	0.000
233	A	237	LEU	0	0.018	0.023	20.598	0.207	0.207	0.000	0.000	0.000	0.000
234	A	238	PRO	0	0.045	0.013	23.209	0.212	0.212	0.000	0.000	0.000	0.000
235	A	239	TRP	0	-0.023	0.004	20.680	0.245	0.245	0.000	0.000	0.000	0.000
236	A	240	ILE	0	0.046	0.008	18.742	0.132	0.132	0.000	0.000	0.000	0.000
237	A	241	ARG	1	0.853	0.932	22.954	10.585	10.585	0.000	0.000	0.000	0.000
238	A	242	SER	0	0.001	-0.007	26.374	0.230	0.230	0.000	0.000	0.000	0.000
239	A	243	HIS	1	0.834	0.909	24.846	11.210	11.210	0.000	0.000	0.000	0.000
240	A	244	THR	-1	-0.848	-0.901	23.611	-10.912	-10.912	0.000	0.000	0.000	0.000

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