FMO DATABASE

FMODB ID: 3796L

Calculation Name: 5UTK-A-Xray372

Preferred Name: Tyrosine-protein kinase TIE-2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5UTK

Chain ID: A

ChEMBL ID: CHEMBL4128

UniProt ID: Q02763

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3344163.72884
FMO2-HF: Nuclear repulsion	3229730.637654
FMO2-HF: Total energy	-114433.091186
FMO2-MP2: Total energy	-114773.583509

3D Structure

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:442:LYS)

Summations of interaction energy for fragment #1(A:442: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.
-95.345	-94.748	31.022	-15.761	-15.857	-0.164

Interaction energy analysis for fragmet #1(A:442:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.906

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	444	LEU	0	0.000	-0.009	3.864	-0.918	0.858	-0.009	-0.766	-1.000	0.004
4	A	445	PRO	0	-0.048	-0.003	5.287	2.663	2.663	0.000	0.000	0.000	0.000
5	A	446	LYS	1	0.952	0.972	7.891	20.060	20.060	0.000	0.000	0.000	0.000
6	A	447	PRO	0	0.015	0.013	11.573	0.041	0.041	0.000	0.000	0.000	0.000
7	A	448	LEU	0	-0.066	-0.037	14.770	0.153	0.153	0.000	0.000	0.000	0.000
8	A	449	ASN	0	0.007	0.001	16.612	0.967	0.967	0.000	0.000	0.000	0.000
9	A	450	ALA	0	0.021	0.018	19.492	-0.414	-0.414	0.000	0.000	0.000	0.000
10	A	451	PRO	0	0.011	0.007	21.000	0.134	0.134	0.000	0.000	0.000	0.000
11	A	452	ASN	0	-0.032	-0.017	23.093	0.773	0.773	0.000	0.000	0.000	0.000
12	A	453	VAL	0	0.009	0.013	26.417	-0.131	-0.131	0.000	0.000	0.000	0.000
13	A	454	ILE	0	-0.056	-0.036	28.915	0.083	0.083	0.000	0.000	0.000	0.000
14	A	455	ASP	-1	-0.826	-0.908	31.661	-8.045	-8.045	0.000	0.000	0.000	0.000
15	A	456	THR	0	-0.104	-0.062	33.477	-0.304	-0.304	0.000	0.000	0.000	0.000
16	A	457	GLY	0	0.043	0.048	35.947	0.247	0.247	0.000	0.000	0.000	0.000
17	A	458	HIS	0	-0.012	-0.021	38.178	-0.132	-0.132	0.000	0.000	0.000	0.000
18	A	459	ASN	0	0.055	0.022	38.056	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	460	PHE	0	-0.030	-0.006	34.517	-0.155	-0.155	0.000	0.000	0.000	0.000
20	A	461	ALA	0	0.034	0.013	31.527	0.154	0.154	0.000	0.000	0.000	0.000
21	A	462	VAL	0	-0.020	0.005	29.829	-0.297	-0.297	0.000	0.000	0.000	0.000
22	A	463	ILE	0	0.007	-0.009	24.908	0.044	0.044	0.000	0.000	0.000	0.000
23	A	464	ASN	0	0.052	0.023	23.266	-0.699	-0.699	0.000	0.000	0.000	0.000
24	A	465	ILE	0	-0.012	-0.019	18.676	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	466	SER	0	-0.025	-0.009	19.987	-0.176	-0.176	0.000	0.000	0.000	0.000
26	A	467	SER	0	-0.054	-0.050	15.231	-0.654	-0.654	0.000	0.000	0.000	0.000
27	A	468	GLU	-1	-0.858	-0.901	13.772	-20.804	-20.804	0.000	0.000	0.000	0.000
28	A	469	PRO	0	0.012	-0.003	15.233	0.863	0.863	0.000	0.000	0.000	0.000
29	A	470	TYR	0	-0.056	-0.058	10.014	-0.391	-0.391	0.000	0.000	0.000	0.000
30	A	471	PHE	0	-0.028	-0.002	9.241	-0.238	-0.238	0.000	0.000	0.000	0.000
31	A	472	GLY	0	0.053	0.008	6.156	-0.095	-0.095	0.000	0.000	0.000	0.000
32	A	473	ASP	-1	-0.850	-0.911	2.411	-48.887	-46.030	3.173	-3.123	-2.907	-0.034
33	A	474	GLY	0	0.033	0.039	4.616	-2.131	-2.048	-0.001	-0.013	-0.069	0.000
34	A	475	PRO	0	-0.002	-0.014	5.338	-5.123	-5.123	0.000	0.000	0.000	0.000
35	A	476	ILE	0	0.049	0.012	8.338	-2.536	-2.536	0.000	0.000	0.000	0.000
36	A	477	LYS	1	0.812	0.917	9.427	29.597	29.597	0.000	0.000	0.000	0.000
37	A	478	SER	0	0.023	0.006	12.170	1.423	1.423	0.000	0.000	0.000	0.000
38	A	479	LYS	1	0.847	0.929	13.497	15.455	15.455	0.000	0.000	0.000	0.000
39	A	480	LYS	1	0.844	0.920	15.768	17.165	17.165	0.000	0.000	0.000	0.000
40	A	481	LEU	0	0.008	0.009	17.944	-0.302	-0.302	0.000	0.000	0.000	0.000
41	A	482	LEU	0	0.004	-0.013	17.961	0.301	0.301	0.000	0.000	0.000	0.000
42	A	483	TYR	0	-0.045	-0.051	22.092	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	484	LYS	1	0.866	0.934	25.799	9.850	9.850	0.000	0.000	0.000	0.000
44	A	485	PRO	0	0.078	0.058	28.629	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	486	VAL	0	0.011	0.003	31.038	-0.151	-0.151	0.000	0.000	0.000	0.000
46	A	487	ASN	0	-0.047	-0.026	32.806	0.152	0.152	0.000	0.000	0.000	0.000
47	A	488	HIS	0	-0.002	0.013	33.589	0.271	0.271	0.000	0.000	0.000	0.000
48	A	489	TYR	0	-0.041	-0.027	32.542	-0.363	-0.363	0.000	0.000	0.000	0.000
49	A	490	GLU	-1	-0.845	-0.916	30.449	-9.386	-9.386	0.000	0.000	0.000	0.000
50	A	491	ALA	0	-0.022	-0.019	26.351	-0.243	-0.243	0.000	0.000	0.000	0.000
51	A	492	TRP	0	-0.004	-0.006	23.613	0.071	0.071	0.000	0.000	0.000	0.000
52	A	493	GLN	0	0.003	0.018	24.917	-0.338	-0.338	0.000	0.000	0.000	0.000
53	A	494	HIS	0	-0.017	-0.029	21.262	-0.718	-0.718	0.000	0.000	0.000	0.000
54	A	495	ILE	0	0.020	0.021	22.489	0.335	0.335	0.000	0.000	0.000	0.000
55	A	496	GLN	0	0.012	0.003	16.670	-0.433	-0.433	0.000	0.000	0.000	0.000
56	A	497	VAL	0	-0.008	-0.010	19.275	0.624	0.624	0.000	0.000	0.000	0.000
57	A	498	THR	0	-0.002	-0.005	18.843	-0.867	-0.867	0.000	0.000	0.000	0.000
58	A	499	ASN	0	-0.001	-0.008	19.534	-0.260	-0.260	0.000	0.000	0.000	0.000
59	A	500	GLU	-1	-0.736	-0.842	19.065	-15.979	-15.979	0.000	0.000	0.000	0.000
60	A	501	ILE	0	-0.005	0.002	21.819	0.168	0.168	0.000	0.000	0.000	0.000
61	A	502	VAL	0	-0.005	0.008	24.171	-0.110	-0.110	0.000	0.000	0.000	0.000
62	A	503	THR	0	0.010	0.001	26.537	0.084	0.084	0.000	0.000	0.000	0.000
63	A	504	LEU	0	0.003	0.023	26.534	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	505	ASN	0	-0.002	-0.027	30.212	0.514	0.514	0.000	0.000	0.000	0.000
65	A	506	TYR	0	-0.022	-0.015	33.312	-0.178	-0.178	0.000	0.000	0.000	0.000
66	A	507	LEU	0	-0.017	0.019	31.732	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	508	GLU	-1	-0.807	-0.871	35.805	-8.098	-8.098	0.000	0.000	0.000	0.000
68	A	509	PRO	0	0.015	0.011	38.354	-0.091	-0.091	0.000	0.000	0.000	0.000
69	A	510	ARG	1	0.777	0.872	40.126	7.318	7.318	0.000	0.000	0.000	0.000
70	A	511	THR	0	0.039	0.036	35.728	0.085	0.085	0.000	0.000	0.000	0.000
71	A	512	GLU	-1	-0.913	-0.972	33.194	-8.932	-8.932	0.000	0.000	0.000	0.000
72	A	513	TYR	0	-0.015	-0.041	30.312	-0.081	-0.081	0.000	0.000	0.000	0.000
73	A	514	GLU	-1	-0.830	-0.912	27.203	-10.194	-10.194	0.000	0.000	0.000	0.000
74	A	515	LEU	0	-0.005	-0.004	24.524	-0.170	-0.170	0.000	0.000	0.000	0.000
75	A	516	CYS	0	-0.044	-0.010	19.779	-0.205	-0.205	0.000	0.000	0.000	0.000
76	A	517	VAL	0	0.039	0.020	16.161	0.036	0.036	0.000	0.000	0.000	0.000
77	A	518	GLN	0	0.006	0.006	13.661	0.364	0.364	0.000	0.000	0.000	0.000
78	A	519	LEU	0	-0.015	-0.013	10.507	0.573	0.573	0.000	0.000	0.000	0.000
79	A	520	VAL	0	0.028	0.035	9.805	-1.505	-1.505	0.000	0.000	0.000	0.000
80	A	521	ARG	1	0.883	0.929	2.322	59.804	61.376	2.804	-1.101	-3.275	-0.005
81	A	522	ARG	1	0.870	0.917	7.331	24.863	24.863	0.000	0.000	0.000	0.000
82	A	523	GLY	0	0.013	0.009	4.540	2.544	2.593	-0.001	-0.003	-0.045	0.000
83	A	524	GLU	-1	-0.785	-0.883	1.722	-130.804	-136.544	25.056	-10.755	-8.561	-0.129
84	A	525	GLY	0	0.017	0.018	5.749	3.237	3.237	0.000	0.000	0.000	0.000
85	A	526	GLY	0	0.078	-0.005	6.883	-1.860	-1.860	0.000	0.000	0.000	0.000
86	A	527	GLU	-1	-0.918	-0.912	8.374	-19.424	-19.424	0.000	0.000	0.000	0.000
87	A	528	GLY	0	0.028	0.023	9.296	-0.525	-0.525	0.000	0.000	0.000	0.000
88	A	529	HIS	0	0.008	-0.001	9.789	0.827	0.827	0.000	0.000	0.000	0.000
89	A	530	PRO	0	0.013	0.002	12.862	-0.384	-0.384	0.000	0.000	0.000	0.000
90	A	531	GLY	0	-0.035	-0.012	15.887	-0.205	-0.205	0.000	0.000	0.000	0.000
91	A	532	PRO	0	-0.047	-0.029	17.065	0.474	0.474	0.000	0.000	0.000	0.000
92	A	533	VAL	0	0.010	0.005	20.496	0.033	0.033	0.000	0.000	0.000	0.000
93	A	534	ARG	1	0.842	0.920	23.357	10.900	10.900	0.000	0.000	0.000	0.000
94	A	535	ARG	1	0.856	0.917	26.077	9.970	9.970	0.000	0.000	0.000	0.000
95	A	536	PHE	0	-0.009	-0.009	29.542	0.003	0.003	0.000	0.000	0.000	0.000
96	A	537	THR	0	0.026	0.013	32.516	0.017	0.017	0.000	0.000	0.000	0.000
97	A	538	THR	0	-0.013	-0.007	35.353	0.058	0.058	0.000	0.000	0.000	0.000
98	A	539	ALA	0	-0.027	-0.024	37.288	0.183	0.183	0.000	0.000	0.000	0.000
99	A	540	SER	0	0.005	-0.028	40.711	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	541	ILE	0	0.008	0.012	43.957	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	542	GLY	0	0.009	0.006	46.122	0.037	0.037	0.000	0.000	0.000	0.000
102	A	543	LEU	0	-0.012	-0.007	48.578	-0.052	-0.052	0.000	0.000	0.000	0.000
103	A	544	PRO	0	0.055	0.021	51.653	0.077	0.077	0.000	0.000	0.000	0.000
104	A	545	PRO	0	0.017	0.024	54.820	0.002	0.002	0.000	0.000	0.000	0.000
105	A	546	PRO	0	-0.029	-0.011	58.215	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	547	ARG	1	0.961	0.980	57.507	5.346	5.346	0.000	0.000	0.000	0.000
107	A	548	GLY	0	-0.036	-0.022	60.922	0.035	0.035	0.000	0.000	0.000	0.000
108	A	549	LEU	0	0.003	0.017	63.630	0.055	0.055	0.000	0.000	0.000	0.000
109	A	550	ASN	0	0.006	-0.016	65.681	0.086	0.086	0.000	0.000	0.000	0.000
110	A	551	LEU	0	0.005	0.013	69.434	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	552	LEU	0	-0.003	0.006	71.941	0.058	0.058	0.000	0.000	0.000	0.000
112	A	553	PRO	0	0.026	0.013	75.352	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	554	LYS	1	0.867	0.922	75.982	4.079	4.079	0.000	0.000	0.000	0.000
114	A	555	SER	0	0.034	0.035	79.115	0.029	0.029	0.000	0.000	0.000	0.000
115	A	556	GLN	0	0.062	0.026	81.413	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	557	THR	0	-0.030	-0.010	80.522	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	558	THR	0	-0.031	-0.041	76.630	-0.062	-0.062	0.000	0.000	0.000	0.000
118	A	559	LEU	0	0.063	0.047	74.016	0.040	0.040	0.000	0.000	0.000	0.000
119	A	560	ASN	0	-0.044	-0.032	70.600	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	561	LEU	0	0.004	0.020	65.921	0.026	0.026	0.000	0.000	0.000	0.000
121	A	562	THR	0	-0.007	-0.006	66.915	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	563	TRP	0	0.007	-0.005	60.860	0.033	0.033	0.000	0.000	0.000	0.000
123	A	564	GLN	0	0.025	0.003	61.216	-0.060	-0.060	0.000	0.000	0.000	0.000
124	A	565	PRO	0	0.003	-0.013	59.216	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	566	ILE	0	-0.012	0.011	54.211	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	567	PHE	0	0.008	-0.002	52.635	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	568	PRO	0	-0.004	0.014	48.974	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	569	SER	0	-0.023	-0.022	46.245	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	570	SER	0	0.008	-0.002	43.487	-0.118	-0.118	0.000	0.000	0.000	0.000
130	A	571	GLU	-1	-0.903	-0.941	43.776	-6.473	-6.473	0.000	0.000	0.000	0.000
131	A	572	ASP	-1	-0.820	-0.866	44.865	-6.879	-6.879	0.000	0.000	0.000	0.000
132	A	573	ASP	-1	-0.913	-0.955	46.264	-5.914	-5.914	0.000	0.000	0.000	0.000
133	A	574	PHE	0	-0.039	-0.018	49.160	0.005	0.005	0.000	0.000	0.000	0.000
134	A	575	TYR	0	-0.036	-0.021	52.078	0.140	0.140	0.000	0.000	0.000	0.000
135	A	576	VAL	0	0.012	0.017	55.707	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	577	GLU	-1	-0.795	-0.886	58.445	-5.262	-5.262	0.000	0.000	0.000	0.000
137	A	578	VAL	0	0.015	-0.002	60.251	0.004	0.004	0.000	0.000	0.000	0.000
138	A	579	GLU	-1	-0.790	-0.881	63.418	-4.920	-4.920	0.000	0.000	0.000	0.000
139	A	580	ARG	1	0.819	0.907	65.786	4.350	4.350	0.000	0.000	0.000	0.000
140	A	581	ARG	1	0.842	0.904	66.053	4.690	4.690	0.000	0.000	0.000	0.000
141	A	582	SER	0	0.086	0.050	71.574	0.030	0.030	0.000	0.000	0.000	0.000
142	A	583	VAL	0	0.054	0.027	73.719	-0.059	-0.059	0.000	0.000	0.000	0.000
143	A	584	GLN	0	-0.003	-0.009	74.577	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	585	LYS	1	0.855	0.918	69.102	4.376	4.376	0.000	0.000	0.000	0.000
145	A	586	SER	0	-0.003	0.001	71.541	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	587	ASP	-1	-0.806	-0.893	72.715	-4.267	-4.267	0.000	0.000	0.000	0.000
147	A	588	GLN	0	-0.055	-0.023	64.587	0.031	0.031	0.000	0.000	0.000	0.000
148	A	589	GLN	0	0.031	0.019	68.351	0.038	0.038	0.000	0.000	0.000	0.000
149	A	590	ASN	0	-0.052	-0.022	62.027	0.050	0.050	0.000	0.000	0.000	0.000
150	A	591	ILE	0	-0.023	-0.008	64.292	0.021	0.021	0.000	0.000	0.000	0.000
151	A	592	LYS	1	0.868	0.923	57.400	5.249	5.249	0.000	0.000	0.000	0.000
152	A	593	VAL	0	0.013	0.004	60.504	0.061	0.061	0.000	0.000	0.000	0.000
153	A	594	PRO	0	0.041	0.023	57.574	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	595	GLY	0	0.063	0.022	55.615	0.075	0.075	0.000	0.000	0.000	0.000
155	A	596	ASN	0	-0.028	-0.010	56.697	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	597	LEU	0	-0.036	-0.007	58.294	0.086	0.086	0.000	0.000	0.000	0.000
157	A	598	THR	0	0.021	0.006	61.098	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	599	SER	0	0.024	0.004	63.620	0.085	0.085	0.000	0.000	0.000	0.000
159	A	600	VAL	0	-0.025	-0.005	65.796	-0.041	-0.041	0.000	0.000	0.000	0.000
160	A	601	LEU	0	0.005	0.012	67.766	0.046	0.046	0.000	0.000	0.000	0.000
161	A	602	LEU	0	-0.028	-0.014	68.416	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	603	ASN	0	0.033	-0.001	72.312	0.030	0.030	0.000	0.000	0.000	0.000
163	A	604	ASN	0	-0.036	-0.015	74.819	0.020	0.020	0.000	0.000	0.000	0.000
164	A	605	LEU	0	0.009	0.029	74.740	0.012	0.012	0.000	0.000	0.000	0.000
165	A	606	HIS	1	0.839	0.912	78.690	3.969	3.969	0.000	0.000	0.000	0.000
166	A	607	PRO	0	0.083	0.050	82.130	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	608	ARG	1	0.821	0.918	84.589	3.566	3.566	0.000	0.000	0.000	0.000
168	A	609	GLU	-1	-0.818	-0.874	80.367	-3.898	-3.898	0.000	0.000	0.000	0.000
169	A	610	GLN	0	-0.041	-0.027	77.599	-0.063	-0.063	0.000	0.000	0.000	0.000
170	A	611	TYR	0	-0.032	-0.066	74.071	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	612	MET	0	-0.028	0.009	70.374	0.009	0.009	0.000	0.000	0.000	0.000
172	A	613	VAL	0	-0.019	-0.026	67.848	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	614	ARG	1	0.833	0.927	62.070	4.963	4.963	0.000	0.000	0.000	0.000
174	A	615	ALA	0	-0.006	-0.018	62.137	0.009	0.009	0.000	0.000	0.000	0.000
175	A	616	ARG	1	0.840	0.919	55.652	5.480	5.480	0.000	0.000	0.000	0.000
176	A	617	VAL	0	0.023	0.011	53.650	0.053	0.053	0.000	0.000	0.000	0.000
177	A	618	ASN	0	-0.014	-0.008	52.840	-0.095	-0.095	0.000	0.000	0.000	0.000
178	A	619	THR	0	0.059	0.003	47.135	0.011	0.011	0.000	0.000	0.000	0.000
179	A	620	LYS	1	0.867	0.945	43.876	6.931	6.931	0.000	0.000	0.000	0.000
180	A	621	ALA	0	-0.085	-0.038	46.975	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	622	GLN	0	-0.009	-0.007	48.700	0.216	0.216	0.000	0.000	0.000	0.000
182	A	623	GLY	0	0.031	0.019	51.969	-0.079	-0.079	0.000	0.000	0.000	0.000
183	A	624	GLU	-1	-0.949	-0.988	54.066	-5.563	-5.563	0.000	0.000	0.000	0.000
184	A	625	TRP	0	-0.063	-0.048	55.910	0.057	0.057	0.000	0.000	0.000	0.000
185	A	626	SER	0	0.008	-0.008	59.669	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	627	GLU	-1	-0.890	-0.941	62.217	-4.908	-4.908	0.000	0.000	0.000	0.000
187	A	628	ASP	-1	-0.836	-0.909	65.426	-4.689	-4.689	0.000	0.000	0.000	0.000
188	A	629	LEU	0	0.007	0.023	67.853	0.075	0.075	0.000	0.000	0.000	0.000
189	A	630	THR	0	-0.011	-0.016	70.281	0.001	0.001	0.000	0.000	0.000	0.000
190	A	631	ALA	0	-0.024	-0.007	73.741	0.031	0.031	0.000	0.000	0.000	0.000
191	A	632	TRP	0	-0.003	0.021	76.632	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	633	THR	0	-0.058	-0.044	79.149	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	634	LEU	0	-0.053	-0.023	80.908	0.035	0.035	0.000	0.000	0.000	0.000
194	A	635	SER	0	0.020	-0.015	83.947	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	636	ASP	-1	-0.836	-0.920	87.479	-3.566	-3.566	0.000	0.000	0.000	0.000
196	A	637	ILE	0	-0.027	0.003	89.604	0.042	0.042	0.000	0.000	0.000	0.000
197	A	638	LEU	0	0.045	0.040	91.935	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	639	PRO	0	-0.037	-0.001	91.940	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	640	PRO	0	-0.002	-0.016	92.732	0.039	0.039	0.000	0.000	0.000	0.000
200	A	641	GLN	0	-0.041	-0.024	95.380	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	642	PRO	0	-0.028	-0.011	95.458	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	643	GLU	-1	-0.824	-0.927	96.229	-3.152	-3.152	0.000	0.000	0.000	0.000
203	A	644	ASN	0	-0.064	-0.049	95.125	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	645	ILE	0	-0.013	0.013	98.772	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	646	LYS	1	0.935	0.962	99.445	3.194	3.194	0.000	0.000	0.000	0.000
206	A	647	ILE	0	0.035	0.029	100.725	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	648	SER	0	-0.042	-0.026	100.955	0.012	0.012	0.000	0.000	0.000	0.000
208	A	649	ASN	0	0.000	-0.019	99.455	0.010	0.010	0.000	0.000	0.000	0.000
209	A	650	ILE	0	0.022	0.023	103.576	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	651	THR	0	-0.014	-0.008	105.587	0.004	0.004	0.000	0.000	0.000	0.000
211	A	652	HIS	0	0.006	0.008	108.266	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	653	SER	0	0.041	0.023	107.321	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	654	SER	0	-0.097	-0.060	102.912	-0.044	-0.044	0.000	0.000	0.000	0.000
214	A	655	ALA	0	0.042	0.025	103.348	0.028	0.028	0.000	0.000	0.000	0.000
215	A	656	MET	0	-0.054	-0.010	95.294	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	657	ILE	0	0.006	0.001	99.126	0.027	0.027	0.000	0.000	0.000	0.000
217	A	658	SER	0	-0.023	-0.017	95.957	-0.043	-0.043	0.000	0.000	0.000	0.000
218	A	659	TRP	0	0.025	0.019	92.576	0.053	0.053	0.000	0.000	0.000	0.000
219	A	660	THR	0	-0.024	-0.003	91.693	-0.044	-0.044	0.000	0.000	0.000	0.000
220	A	661	ILE	0	0.032	0.017	88.531	0.039	0.039	0.000	0.000	0.000	0.000
221	A	662	LEU	0	-0.005	0.000	90.211	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	663	ASP	-1	-0.789	-0.899	83.291	-3.822	-3.822	0.000	0.000	0.000	0.000
223	A	664	GLY	0	0.010	-0.014	84.302	0.022	0.022	0.000	0.000	0.000	0.000
224	A	665	TYR	0	-0.039	-0.025	85.303	0.008	0.008	0.000	0.000	0.000	0.000
225	A	666	SER	0	0.005	-0.010	84.434	0.041	0.041	0.000	0.000	0.000	0.000
226	A	667	ILE	0	-0.023	-0.004	86.002	0.006	0.006	0.000	0.000	0.000	0.000
227	A	668	SER	0	-0.024	-0.012	86.158	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	669	SER	0	-0.071	-0.050	87.241	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	670	ILE	0	0.034	0.026	90.441	0.013	0.013	0.000	0.000	0.000	0.000
230	A	671	THR	0	-0.026	-0.015	93.515	0.002	0.002	0.000	0.000	0.000	0.000
231	A	672	ILE	0	0.004	-0.001	96.564	0.016	0.016	0.000	0.000	0.000	0.000
232	A	673	ARG	1	0.834	0.892	99.389	3.119	3.119	0.000	0.000	0.000	0.000
233	A	674	TYR	0	-0.001	-0.010	102.022	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	675	LYS	1	0.789	0.887	105.680	2.838	2.838	0.000	0.000	0.000	0.000
235	A	676	VAL	0	0.093	0.057	109.261	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	677	GLN	0	-0.014	-0.007	112.445	0.010	0.010	0.000	0.000	0.000	0.000
237	A	678	GLY	0	0.049	0.020	114.546	0.024	0.024	0.000	0.000	0.000	0.000
238	A	679	LYS	1	0.866	0.934	116.359	2.692	2.692	0.000	0.000	0.000	0.000
239	A	680	ASN	0	-0.035	-0.040	116.037	0.011	0.011	0.000	0.000	0.000	0.000
240	A	681	GLU	-1	-0.791	-0.876	112.560	-2.791	-2.791	0.000	0.000	0.000	0.000
241	A	682	ASP	-1	-0.940	-0.958	113.716	-2.778	-2.778	0.000	0.000	0.000	0.000
242	A	683	GLN	0	-0.056	-0.037	109.076	-0.044	-0.044	0.000	0.000	0.000	0.000
243	A	684	HIS	0	-0.050	-0.019	104.103	0.027	0.027	0.000	0.000	0.000	0.000
244	A	685	VAL	0	0.018	0.021	101.870	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	686	ASP	-1	-0.733	-0.845	99.735	-3.162	-3.162	0.000	0.000	0.000	0.000
246	A	687	VAL	0	0.004	0.014	95.678	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	688	LYS	1	0.823	0.891	93.683	3.274	3.274	0.000	0.000	0.000	0.000
248	A	689	ILE	0	0.046	0.026	90.211	-0.038	-0.038	0.000	0.000	0.000	0.000
249	A	690	LYS	1	0.839	0.922	87.647	3.479	3.479	0.000	0.000	0.000	0.000
250	A	691	ASN	0	0.045	0.025	84.568	-0.064	-0.064	0.000	0.000	0.000	0.000
251	A	692	ALA	0	0.031	0.019	86.397	0.028	0.028	0.000	0.000	0.000	0.000
252	A	693	THR	0	-0.027	-0.026	82.774	0.011	0.011	0.000	0.000	0.000	0.000
253	A	694	ILE	0	-0.062	-0.013	86.255	0.004	0.004	0.000	0.000	0.000	0.000
254	A	695	THR	0	0.036	0.006	89.201	0.020	0.020	0.000	0.000	0.000	0.000
255	A	696	GLN	0	-0.015	-0.013	90.525	0.020	0.020	0.000	0.000	0.000	0.000
256	A	697	TYR	0	0.016	0.000	93.436	-0.043	-0.043	0.000	0.000	0.000	0.000
257	A	698	GLN	0	-0.003	0.001	95.962	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	699	LEU	0	0.015	0.022	98.550	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	700	LYS	1	0.940	0.946	96.939	3.296	3.296	0.000	0.000	0.000	0.000
260	A	701	GLY	0	0.008	0.019	102.919	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	702	LEU	0	-0.068	-0.018	105.662	0.007	0.007	0.000	0.000	0.000	0.000
262	A	703	GLU	-1	-0.835	-0.914	108.215	-2.869	-2.869	0.000	0.000	0.000	0.000
263	A	704	PRO	0	0.045	0.033	111.973	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	705	GLU	-1	-0.998	-1.001	113.758	-2.687	-2.687	0.000	0.000	0.000	0.000
265	A	706	THR	0	-0.020	-0.006	113.367	0.028	0.028	0.000	0.000	0.000	0.000
266	A	707	ALA	0	-0.014	-0.005	113.184	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	708	TYR	0	-0.017	-0.018	109.124	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	709	GLN	0	-0.066	-0.027	108.623	0.036	0.036	0.000	0.000	0.000	0.000
269	A	710	VAL	0	-0.023	-0.031	103.109	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	711	ASP	-1	-0.836	-0.912	103.968	-3.000	-3.000	0.000	0.000	0.000	0.000
271	A	712	ILE	0	-0.021	-0.011	97.593	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	713	PHE	0	-0.008	-0.004	98.033	0.019	0.019	0.000	0.000	0.000	0.000
273	A	714	ALA	0	0.052	0.029	92.933	-0.031	-0.031	0.000	0.000	0.000	0.000
274	A	715	GLU	-1	-0.816	-0.886	92.127	-3.383	-3.383	0.000	0.000	0.000	0.000
275	A	716	ASN	0	0.036	-0.006	88.952	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	717	ASN	0	-0.032	-0.025	86.552	0.004	0.004	0.000	0.000	0.000	0.000
277	A	718	ILE	0	-0.057	-0.013	88.689	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	719	GLY	0	0.023	0.009	91.968	0.042	0.042	0.000	0.000	0.000	0.000
279	A	720	SER	0	-0.063	-0.039	93.710	-0.021	-0.021	0.000	0.000	0.000	0.000
280	A	721	SER	0	0.007	0.006	96.284	0.005	0.005	0.000	0.000	0.000	0.000
281	A	722	ASN	0	0.006	0.000	97.882	0.026	0.026	0.000	0.000	0.000	0.000
282	A	723	PRO	0	-0.014	0.010	100.493	-0.033	-0.033	0.000	0.000	0.000	0.000
283	A	724	ALA	0	0.034	0.014	100.452	0.025	0.025	0.000	0.000	0.000	0.000
284	A	725	PHE	0	-0.010	0.002	102.426	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	726	SER	0	-0.046	-0.033	105.227	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	727	HIS	0	0.002	-0.010	107.292	0.012	0.012	0.000	0.000	0.000	0.000
287	A	728	GLU	-1	-0.866	-0.929	108.161	-2.925	-2.925	0.000	0.000	0.000	0.000
288	A	729	LEU	0	-0.049	-0.010	105.699	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	730	VAL	0	0.005	-0.009	108.916	0.019	0.019	0.000	0.000	0.000	0.000
290	A	731	THR	0	-0.059	-0.031	109.240	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	732	LEU	0	-0.008	-0.009	110.738	0.027	0.027	0.000	0.000	0.000	0.000
292	A	733	PRO	0	0.077	0.044	113.485	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	734	GLU	-1	-0.860	-0.939	112.959	-2.880	-2.880	0.000	0.000	0.000	0.000
294	A	735	SER	0	-0.108	-0.047	114.393	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:442:LYS)