FMO DATABASE

FMODB ID: N294Q

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	OptH
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	-3335222.387414
FMO2-HF: Nuclear repulsion	3220791.448413
FMO2-HF: Total energy	-114430.939001
FMO2-MP2: Total energy	-114771.311045

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.
-97.565	-95.4	31.119	-16.079	-17.208	-0.178

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 : 0.786 / q_NPA : 0.880

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	-0.024	-0.025	3.803	-0.862	0.762	-0.018	-0.621	-0.986	0.004
4	A	445	PRO	0	-0.016	0.014	5.532	2.343	2.343	0.000	0.000	0.000	0.000
5	A	446	LYS	1	0.921	0.952	7.970	19.475	19.475	0.000	0.000	0.000	0.000
6	A	447	PRO	0	0.065	0.040	11.636	0.040	0.040	0.000	0.000	0.000	0.000
7	A	448	LEU	0	-0.049	-0.031	14.739	0.098	0.098	0.000	0.000	0.000	0.000
8	A	449	ASN	0	0.024	0.011	16.591	0.874	0.874	0.000	0.000	0.000	0.000
9	A	450	ALA	0	0.008	0.009	19.733	-0.403	-0.403	0.000	0.000	0.000	0.000
10	A	451	PRO	0	0.015	0.012	21.179	0.131	0.131	0.000	0.000	0.000	0.000
11	A	452	ASN	0	-0.046	-0.028	23.333	0.790	0.790	0.000	0.000	0.000	0.000
12	A	453	VAL	0	0.000	0.011	26.688	-0.160	-0.160	0.000	0.000	0.000	0.000
13	A	454	ILE	0	-0.041	-0.025	29.214	0.130	0.130	0.000	0.000	0.000	0.000
14	A	455	ASP	-1	-0.853	-0.921	31.899	-7.946	-7.946	0.000	0.000	0.000	0.000
15	A	456	THR	0	-0.074	-0.044	33.718	-0.256	-0.256	0.000	0.000	0.000	0.000
16	A	457	GLY	0	0.040	0.042	36.172	0.238	0.238	0.000	0.000	0.000	0.000
17	A	458	HIS	0	-0.029	-0.016	38.447	-0.129	-0.129	0.000	0.000	0.000	0.000
18	A	459	ASN	0	0.074	0.036	38.242	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	460	PHE	0	-0.028	-0.003	34.734	-0.154	-0.154	0.000	0.000	0.000	0.000
20	A	461	ALA	0	0.034	0.013	31.109	0.117	0.117	0.000	0.000	0.000	0.000
21	A	462	VAL	0	0.009	0.022	30.290	-0.271	-0.271	0.000	0.000	0.000	0.000
22	A	463	ILE	0	-0.012	-0.020	25.058	0.024	0.024	0.000	0.000	0.000	0.000
23	A	464	ASN	0	0.064	0.013	23.655	-0.525	-0.525	0.000	0.000	0.000	0.000
24	A	465	ILE	0	-0.034	-0.021	18.981	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	466	SER	0	-0.015	-0.005	20.150	-0.161	-0.161	0.000	0.000	0.000	0.000
26	A	467	SER	0	-0.080	-0.043	15.624	-0.790	-0.790	0.000	0.000	0.000	0.000
27	A	468	GLU	-1	-0.952	-0.952	14.266	-19.412	-19.412	0.000	0.000	0.000	0.000
28	A	469	PRO	0	0.005	-0.006	15.112	0.814	0.814	0.000	0.000	0.000	0.000
29	A	470	TYR	0	0.033	-0.014	9.992	-0.322	-0.322	0.000	0.000	0.000	0.000
30	A	471	PHE	0	-0.039	-0.016	9.053	0.190	0.190	0.000	0.000	0.000	0.000
31	A	472	GLY	0	0.047	0.020	6.117	-0.452	-0.452	0.000	0.000	0.000	0.000
32	A	473	ASP	-1	-0.839	-0.917	2.508	-42.040	-38.686	2.095	-2.912	-2.538	-0.031
33	A	474	GLY	0	0.011	0.044	4.731	-1.456	-1.421	-0.001	-0.005	-0.029	0.000
34	A	475	PRO	0	-0.032	-0.037	5.260	-5.402	-5.402	0.000	0.000	0.000	0.000
35	A	476	ILE	0	0.078	0.016	8.263	-2.004	-2.004	0.000	0.000	0.000	0.000
36	A	477	LYS	1	0.888	0.959	10.465	25.747	25.747	0.000	0.000	0.000	0.000
37	A	478	SER	0	0.012	-0.001	12.137	1.466	1.466	0.000	0.000	0.000	0.000
38	A	479	LYS	1	0.927	0.976	13.210	15.666	15.666	0.000	0.000	0.000	0.000
39	A	480	LYS	1	0.924	0.976	15.720	16.539	16.539	0.000	0.000	0.000	0.000
40	A	481	LEU	0	-0.002	0.006	17.918	-0.277	-0.277	0.000	0.000	0.000	0.000
41	A	482	LEU	0	-0.005	-0.025	18.116	0.289	0.289	0.000	0.000	0.000	0.000
42	A	483	TYR	0	-0.019	-0.031	22.161	0.024	0.024	0.000	0.000	0.000	0.000
43	A	484	LYS	1	0.882	0.952	25.825	9.751	9.751	0.000	0.000	0.000	0.000
44	A	485	PRO	0	0.082	0.061	28.692	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	486	VAL	0	0.023	-0.008	31.160	-0.109	-0.109	0.000	0.000	0.000	0.000
46	A	487	ASN	0	-0.042	-0.022	32.858	0.132	0.132	0.000	0.000	0.000	0.000
47	A	488	HIS	0	0.024	0.039	33.319	0.278	0.278	0.000	0.000	0.000	0.000
48	A	489	TYR	0	-0.052	-0.035	32.252	-0.388	-0.388	0.000	0.000	0.000	0.000
49	A	490	GLU	-1	-0.883	-0.948	30.911	-9.118	-9.118	0.000	0.000	0.000	0.000
50	A	491	ALA	0	-0.028	-0.016	26.414	-0.251	-0.251	0.000	0.000	0.000	0.000
51	A	492	TRP	0	0.008	0.003	23.770	0.057	0.057	0.000	0.000	0.000	0.000
52	A	493	GLN	0	0.019	0.018	25.291	-0.100	-0.100	0.000	0.000	0.000	0.000
53	A	494	HIS	0	-0.007	-0.016	21.211	-0.688	-0.688	0.000	0.000	0.000	0.000
54	A	495	ILE	0	0.029	0.020	22.531	0.276	0.276	0.000	0.000	0.000	0.000
55	A	496	GLN	0	-0.006	-0.007	17.099	-0.465	-0.465	0.000	0.000	0.000	0.000
56	A	497	VAL	0	0.017	0.011	19.576	0.598	0.598	0.000	0.000	0.000	0.000
57	A	498	THR	0	-0.005	-0.005	19.198	-0.839	-0.839	0.000	0.000	0.000	0.000
58	A	499	ASN	0	-0.018	-0.025	19.595	-0.268	-0.268	0.000	0.000	0.000	0.000
59	A	500	GLU	-1	-0.779	-0.886	19.499	-15.342	-15.342	0.000	0.000	0.000	0.000
60	A	501	ILE	0	0.008	0.010	22.060	0.162	0.162	0.000	0.000	0.000	0.000
61	A	502	VAL	0	-0.007	0.007	24.559	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	503	THR	0	-0.003	-0.014	26.554	0.309	0.309	0.000	0.000	0.000	0.000
63	A	504	LEU	0	-0.036	0.000	26.523	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	505	ASN	0	0.033	0.000	30.269	0.468	0.468	0.000	0.000	0.000	0.000
65	A	506	TYR	0	-0.048	-0.039	33.226	-0.170	-0.170	0.000	0.000	0.000	0.000
66	A	507	LEU	0	-0.020	0.014	31.831	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	508	GLU	-1	-0.874	-0.932	35.810	-7.771	-7.771	0.000	0.000	0.000	0.000
68	A	509	PRO	0	0.006	0.029	38.169	-0.115	-0.115	0.000	0.000	0.000	0.000
69	A	510	ARG	1	0.744	0.849	39.728	7.365	7.365	0.000	0.000	0.000	0.000
70	A	511	THR	0	0.043	0.025	35.516	0.067	0.067	0.000	0.000	0.000	0.000
71	A	512	GLU	-1	-0.950	-0.977	33.178	-8.701	-8.701	0.000	0.000	0.000	0.000
72	A	513	TYR	0	0.059	0.028	30.080	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	514	GLU	-1	-0.928	-0.971	26.691	-10.319	-10.319	0.000	0.000	0.000	0.000
74	A	515	LEU	0	-0.034	-0.021	24.437	-0.210	-0.210	0.000	0.000	0.000	0.000
75	A	516	CYS	0	-0.014	0.001	19.791	-0.197	-0.197	0.000	0.000	0.000	0.000
76	A	517	VAL	0	0.026	0.021	15.996	0.017	0.017	0.000	0.000	0.000	0.000
77	A	518	GLN	0	0.017	0.010	14.043	0.109	0.109	0.000	0.000	0.000	0.000
78	A	519	LEU	0	-0.027	-0.013	10.847	0.404	0.404	0.000	0.000	0.000	0.000
79	A	520	VAL	0	0.038	0.030	9.331	-1.152	-1.152	0.000	0.000	0.000	0.000
80	A	521	ARG	1	0.908	0.945	2.170	60.134	60.819	3.984	-1.174	-3.495	-0.002
81	A	522	ARG	1	0.824	0.887	7.168	26.442	26.442	0.000	0.000	0.000	0.000
82	A	523	GLY	0	0.002	0.012	3.979	1.079	1.172	-0.001	-0.018	-0.074	0.000
83	A	524	GLU	-1	-0.787	-0.899	1.806	-140.508	-144.134	25.060	-11.349	-10.086	-0.149
84	A	525	GLY	0	0.045	0.024	5.537	5.410	5.410	0.000	0.000	0.000	0.000
85	A	526	GLY	0	0.032	-0.018	6.615	-2.880	-2.880	0.000	0.000	0.000	0.000
86	A	527	GLU	-1	-1.001	-0.973	8.198	-20.251	-20.251	0.000	0.000	0.000	0.000
87	A	528	GLY	0	0.008	0.013	9.436	-0.195	-0.195	0.000	0.000	0.000	0.000
88	A	529	HIS	0	0.002	-0.002	9.961	1.014	1.014	0.000	0.000	0.000	0.000
89	A	530	PRO	0	0.009	0.003	12.987	-0.348	-0.348	0.000	0.000	0.000	0.000
90	A	531	GLY	0	-0.028	-0.005	16.101	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	532	PRO	0	-0.055	-0.027	17.139	0.480	0.480	0.000	0.000	0.000	0.000
92	A	533	VAL	0	0.018	0.008	20.652	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	534	ARG	1	0.865	0.936	23.525	10.732	10.732	0.000	0.000	0.000	0.000
94	A	535	ARG	1	0.953	0.972	26.312	9.921	9.921	0.000	0.000	0.000	0.000
95	A	536	PHE	0	-0.010	-0.006	29.501	0.065	0.065	0.000	0.000	0.000	0.000
96	A	537	THR	0	0.052	0.026	32.421	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	538	THR	0	-0.030	-0.025	35.251	0.085	0.085	0.000	0.000	0.000	0.000
98	A	539	ALA	0	-0.038	-0.020	37.226	0.187	0.187	0.000	0.000	0.000	0.000
99	A	540	SER	0	0.055	0.012	40.723	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	541	ILE	0	-0.006	0.005	44.090	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	542	GLY	0	-0.005	-0.005	46.222	0.046	0.046	0.000	0.000	0.000	0.000
102	A	543	LEU	0	-0.020	-0.009	48.875	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	544	PRO	0	0.053	0.018	51.561	0.075	0.075	0.000	0.000	0.000	0.000
104	A	545	PRO	0	0.018	0.022	54.737	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	546	PRO	0	-0.021	-0.009	58.099	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	547	ARG	1	1.005	1.008	57.788	5.307	5.307	0.000	0.000	0.000	0.000
107	A	548	GLY	0	-0.012	-0.014	61.351	0.025	0.025	0.000	0.000	0.000	0.000
108	A	549	LEU	0	-0.003	0.010	62.987	0.051	0.051	0.000	0.000	0.000	0.000
109	A	550	ASN	0	0.008	-0.001	65.986	0.075	0.075	0.000	0.000	0.000	0.000
110	A	551	LEU	0	0.022	0.022	69.644	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	552	LEU	0	-0.006	-0.009	71.984	0.060	0.060	0.000	0.000	0.000	0.000
112	A	553	PRO	0	0.035	0.027	75.265	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	554	LYS	1	0.864	0.929	75.952	4.102	4.102	0.000	0.000	0.000	0.000
114	A	555	SER	0	-0.006	-0.049	79.098	0.053	0.053	0.000	0.000	0.000	0.000
115	A	556	GLN	0	0.044	0.019	81.571	0.009	0.009	0.000	0.000	0.000	0.000
116	A	557	THR	0	-0.005	0.004	80.435	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	558	THR	0	0.046	0.047	76.689	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	559	LEU	0	0.076	0.043	74.047	0.033	0.033	0.000	0.000	0.000	0.000
119	A	560	ASN	0	-0.025	-0.019	71.269	-0.062	-0.062	0.000	0.000	0.000	0.000
120	A	561	LEU	0	0.011	0.021	65.642	0.018	0.018	0.000	0.000	0.000	0.000
121	A	562	THR	0	-0.060	-0.032	67.042	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	563	TRP	0	0.043	0.007	60.458	0.032	0.032	0.000	0.000	0.000	0.000
123	A	564	GLN	0	-0.011	-0.013	61.491	-0.051	-0.051	0.000	0.000	0.000	0.000
124	A	565	PRO	0	0.008	-0.010	59.470	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	566	ILE	0	-0.007	0.005	54.124	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	567	PHE	0	-0.005	-0.005	52.658	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	568	PRO	0	-0.019	0.009	49.322	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	569	SER	0	-0.003	-0.016	46.100	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	570	SER	0	-0.048	-0.014	43.732	-0.117	-0.117	0.000	0.000	0.000	0.000
130	A	571	GLU	-1	-0.898	-0.952	44.142	-6.410	-6.410	0.000	0.000	0.000	0.000
131	A	572	ASP	-1	-0.878	-0.935	44.381	-6.878	-6.878	0.000	0.000	0.000	0.000
132	A	573	ASP	-1	-0.917	-0.956	46.703	-5.824	-5.824	0.000	0.000	0.000	0.000
133	A	574	PHE	0	-0.046	-0.018	49.707	0.011	0.011	0.000	0.000	0.000	0.000
134	A	575	TYR	0	-0.023	-0.022	52.282	0.138	0.138	0.000	0.000	0.000	0.000
135	A	576	VAL	0	0.019	0.010	55.893	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	577	GLU	-1	-0.852	-0.922	58.664	-5.210	-5.210	0.000	0.000	0.000	0.000
137	A	578	VAL	0	0.025	0.000	60.365	0.008	0.008	0.000	0.000	0.000	0.000
138	A	579	GLU	-1	-0.823	-0.897	63.917	-4.870	-4.870	0.000	0.000	0.000	0.000
139	A	580	ARG	1	0.935	0.967	65.710	4.355	4.355	0.000	0.000	0.000	0.000
140	A	581	ARG	1	0.891	0.935	66.745	4.665	4.665	0.000	0.000	0.000	0.000
141	A	582	SER	0	0.104	0.053	71.314	0.040	0.040	0.000	0.000	0.000	0.000
142	A	583	VAL	0	0.058	0.021	73.585	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	584	GLN	0	0.003	0.000	74.813	-0.044	-0.044	0.000	0.000	0.000	0.000
144	A	585	LYS	1	0.817	0.899	68.984	4.368	4.368	0.000	0.000	0.000	0.000
145	A	586	SER	0	0.008	0.003	72.105	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	587	ASP	-1	-0.925	-0.962	72.365	-4.236	-4.236	0.000	0.000	0.000	0.000
147	A	588	GLN	0	-0.039	-0.003	64.885	0.038	0.038	0.000	0.000	0.000	0.000
148	A	589	GLN	0	0.013	0.014	68.543	0.043	0.043	0.000	0.000	0.000	0.000
149	A	590	ASN	0	-0.026	-0.013	62.600	0.031	0.031	0.000	0.000	0.000	0.000
150	A	591	ILE	0	-0.013	-0.003	64.530	0.015	0.015	0.000	0.000	0.000	0.000
151	A	592	LYS	1	0.898	0.955	57.317	5.241	5.241	0.000	0.000	0.000	0.000
152	A	593	VAL	0	-0.008	-0.002	60.899	0.053	0.053	0.000	0.000	0.000	0.000
153	A	594	PRO	0	0.065	0.024	58.061	-0.083	-0.083	0.000	0.000	0.000	0.000
154	A	595	GLY	0	0.063	0.027	56.104	0.070	0.070	0.000	0.000	0.000	0.000
155	A	596	ASN	0	-0.023	-0.001	57.176	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	597	LEU	0	-0.046	-0.020	58.454	0.083	0.083	0.000	0.000	0.000	0.000
157	A	598	THR	0	0.022	0.009	61.313	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	599	SER	0	-0.039	-0.024	63.705	0.080	0.080	0.000	0.000	0.000	0.000
159	A	600	VAL	0	0.016	0.014	65.758	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	601	LEU	0	-0.008	-0.008	67.849	0.052	0.052	0.000	0.000	0.000	0.000
161	A	602	LEU	0	-0.022	-0.011	68.430	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	603	ASN	0	-0.007	-0.008	72.290	0.037	0.037	0.000	0.000	0.000	0.000
163	A	604	ASN	0	-0.015	-0.006	74.548	0.019	0.019	0.000	0.000	0.000	0.000
164	A	605	LEU	0	-0.030	-0.001	74.818	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	606	HIS	1	0.878	0.938	78.766	3.916	3.916	0.000	0.000	0.000	0.000
166	A	607	PRO	0	0.075	0.043	81.952	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	608	ARG	1	0.882	0.978	84.529	3.563	3.563	0.000	0.000	0.000	0.000
168	A	609	GLU	-1	-0.886	-0.937	80.515	-3.884	-3.884	0.000	0.000	0.000	0.000
169	A	610	GLN	0	-0.014	-0.018	77.937	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	611	TYR	0	0.006	-0.002	74.126	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	612	MET	0	-0.038	-0.008	70.963	0.010	0.010	0.000	0.000	0.000	0.000
172	A	613	VAL	0	-0.017	-0.011	67.737	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	614	ARG	1	0.879	0.942	63.194	4.917	4.917	0.000	0.000	0.000	0.000
174	A	615	ALA	0	-0.014	-0.019	62.105	0.005	0.005	0.000	0.000	0.000	0.000
175	A	616	ARG	1	0.879	0.934	56.696	5.385	5.385	0.000	0.000	0.000	0.000
176	A	617	VAL	0	0.023	0.014	53.600	0.045	0.045	0.000	0.000	0.000	0.000
177	A	618	ASN	0	0.031	0.027	52.809	-0.108	-0.108	0.000	0.000	0.000	0.000
178	A	619	THR	0	0.115	0.050	48.114	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	620	LYS	1	0.935	0.978	43.421	6.970	6.970	0.000	0.000	0.000	0.000
180	A	621	ALA	0	-0.098	-0.049	46.805	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	622	GLN	0	-0.045	-0.036	48.710	0.172	0.172	0.000	0.000	0.000	0.000
182	A	623	GLY	0	0.026	0.020	52.032	-0.083	-0.083	0.000	0.000	0.000	0.000
183	A	624	GLU	-1	-0.980	-0.989	53.999	-5.506	-5.506	0.000	0.000	0.000	0.000
184	A	625	TRP	0	-0.080	-0.053	56.099	0.048	0.048	0.000	0.000	0.000	0.000
185	A	626	SER	0	0.028	0.014	59.773	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	627	GLU	-1	-0.931	-0.956	62.009	-4.901	-4.901	0.000	0.000	0.000	0.000
187	A	628	ASP	-1	-0.846	-0.945	65.147	-4.609	-4.609	0.000	0.000	0.000	0.000
188	A	629	LEU	0	-0.030	-0.004	67.905	0.046	0.046	0.000	0.000	0.000	0.000
189	A	630	THR	0	-0.007	-0.011	70.396	0.010	0.010	0.000	0.000	0.000	0.000
190	A	631	ALA	0	-0.022	-0.004	73.986	0.022	0.022	0.000	0.000	0.000	0.000
191	A	632	TRP	0	0.007	0.021	76.590	0.000	0.000	0.000	0.000	0.000	0.000
192	A	633	THR	0	-0.073	-0.042	79.006	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	634	LEU	0	-0.022	-0.011	80.892	0.036	0.036	0.000	0.000	0.000	0.000
194	A	635	SER	0	-0.025	-0.060	83.954	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	636	ASP	-1	-0.859	-0.935	87.421	-3.554	-3.554	0.000	0.000	0.000	0.000
196	A	637	ILE	0	-0.029	0.000	89.497	0.044	0.044	0.000	0.000	0.000	0.000
197	A	638	LEU	0	0.015	0.030	91.865	-0.039	-0.039	0.000	0.000	0.000	0.000
198	A	639	PRO	0	-0.039	-0.008	92.057	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	640	PRO	0	0.002	-0.012	92.884	0.037	0.037	0.000	0.000	0.000	0.000
200	A	641	GLN	0	-0.013	0.011	95.412	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	642	PRO	0	-0.031	-0.022	95.666	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	643	GLU	-1	-0.874	-0.954	96.298	-3.152	-3.152	0.000	0.000	0.000	0.000
203	A	644	ASN	0	-0.051	-0.038	95.354	0.007	0.007	0.000	0.000	0.000	0.000
204	A	645	ILE	0	0.004	0.023	98.507	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	646	LYS	1	0.936	0.968	99.799	3.185	3.185	0.000	0.000	0.000	0.000
206	A	647	ILE	0	0.042	0.027	100.848	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	648	SER	0	-0.040	-0.020	101.108	0.015	0.015	0.000	0.000	0.000	0.000
208	A	649	ASN	0	-0.027	-0.040	99.641	0.015	0.015	0.000	0.000	0.000	0.000
209	A	650	ILE	0	0.014	0.028	103.661	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	651	THR	0	-0.019	0.003	105.444	0.010	0.010	0.000	0.000	0.000	0.000
211	A	652	HIS	0	0.083	0.041	108.182	0.001	0.001	0.000	0.000	0.000	0.000
212	A	653	SER	0	0.035	0.032	106.641	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	654	SER	0	-0.087	-0.060	103.029	-0.035	-0.035	0.000	0.000	0.000	0.000
214	A	655	ALA	0	0.061	0.024	103.237	0.028	0.028	0.000	0.000	0.000	0.000
215	A	656	MET	0	-0.064	-0.013	95.421	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	657	ILE	0	0.021	0.012	98.907	0.018	0.018	0.000	0.000	0.000	0.000
217	A	658	SER	0	-0.053	-0.029	96.085	-0.043	-0.043	0.000	0.000	0.000	0.000
218	A	659	TRP	0	0.040	0.006	92.915	0.049	0.049	0.000	0.000	0.000	0.000
219	A	660	THR	0	-0.008	-0.003	91.896	-0.051	-0.051	0.000	0.000	0.000	0.000
220	A	661	ILE	0	0.023	0.024	88.578	0.039	0.039	0.000	0.000	0.000	0.000
221	A	662	LEU	0	-0.008	-0.006	90.350	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	663	ASP	-1	-0.875	-0.945	83.795	-3.805	-3.805	0.000	0.000	0.000	0.000
223	A	664	GLY	0	0.033	0.005	84.540	0.018	0.018	0.000	0.000	0.000	0.000
224	A	665	TYR	0	-0.027	-0.022	85.588	0.011	0.011	0.000	0.000	0.000	0.000
225	A	666	SER	0	-0.016	-0.018	84.866	0.008	0.008	0.000	0.000	0.000	0.000
226	A	667	ILE	0	-0.003	0.003	85.832	0.009	0.009	0.000	0.000	0.000	0.000
227	A	668	SER	0	-0.022	-0.009	86.137	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	669	SER	0	-0.055	-0.031	87.370	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	670	ILE	0	0.046	0.036	90.540	0.013	0.013	0.000	0.000	0.000	0.000
230	A	671	THR	0	-0.042	-0.032	93.562	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	672	ILE	0	0.020	0.018	96.668	0.021	0.021	0.000	0.000	0.000	0.000
232	A	673	ARG	1	0.886	0.947	99.470	3.108	3.108	0.000	0.000	0.000	0.000
233	A	674	TYR	0	-0.004	0.007	102.139	0.003	0.003	0.000	0.000	0.000	0.000
234	A	675	LYS	1	0.818	0.915	105.752	2.836	2.836	0.000	0.000	0.000	0.000
235	A	676	VAL	0	0.064	0.038	109.203	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	677	GLN	0	-0.001	0.006	112.419	0.015	0.015	0.000	0.000	0.000	0.000
237	A	678	GLY	0	0.085	0.036	114.558	0.019	0.019	0.000	0.000	0.000	0.000
238	A	679	LYS	1	0.875	0.937	116.463	2.684	2.684	0.000	0.000	0.000	0.000
239	A	680	ASN	0	-0.057	-0.049	116.191	0.011	0.011	0.000	0.000	0.000	0.000
240	A	681	GLU	-1	-0.845	-0.927	113.025	-2.782	-2.782	0.000	0.000	0.000	0.000
241	A	682	ASP	-1	-0.884	-0.932	113.811	-2.774	-2.774	0.000	0.000	0.000	0.000
242	A	683	GLN	0	-0.089	-0.047	109.255	-0.040	-0.040	0.000	0.000	0.000	0.000
243	A	684	HIS	0	-0.047	-0.019	104.480	0.027	0.027	0.000	0.000	0.000	0.000
244	A	685	VAL	0	0.017	0.018	101.935	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	686	ASP	-1	-0.843	-0.926	99.631	-3.142	-3.142	0.000	0.000	0.000	0.000
246	A	687	VAL	0	-0.004	-0.001	96.003	-0.029	-0.029	0.000	0.000	0.000	0.000
247	A	688	LYS	1	0.880	0.935	93.752	3.312	3.312	0.000	0.000	0.000	0.000
248	A	689	ILE	0	0.009	0.005	90.082	-0.033	-0.033	0.000	0.000	0.000	0.000
249	A	690	LYS	1	0.918	0.950	87.054	3.511	3.511	0.000	0.000	0.000	0.000
250	A	691	ASN	0	0.030	0.040	83.560	-0.045	-0.045	0.000	0.000	0.000	0.000
251	A	692	ALA	0	0.027	0.013	86.243	0.033	0.033	0.000	0.000	0.000	0.000
252	A	693	THR	0	-0.017	-0.028	82.916	0.010	0.010	0.000	0.000	0.000	0.000
253	A	694	ILE	0	-0.049	-0.012	86.358	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	695	THR	0	0.006	0.006	89.211	0.022	0.022	0.000	0.000	0.000	0.000
255	A	696	GLN	0	0.010	0.005	90.589	0.023	0.023	0.000	0.000	0.000	0.000
256	A	697	TYR	0	0.029	-0.010	93.599	-0.038	-0.038	0.000	0.000	0.000	0.000
257	A	698	GLN	0	-0.018	0.001	95.939	0.006	0.006	0.000	0.000	0.000	0.000
258	A	699	LEU	0	0.028	0.026	98.162	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	700	LYS	1	0.949	0.942	97.248	3.288	3.288	0.000	0.000	0.000	0.000
260	A	701	GLY	0	-0.027	0.005	102.560	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	702	LEU	0	-0.055	-0.027	105.195	0.005	0.005	0.000	0.000	0.000	0.000
262	A	703	GLU	-1	-0.877	-0.938	108.155	-2.865	-2.865	0.000	0.000	0.000	0.000
263	A	704	PRO	0	0.047	0.040	111.921	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	705	GLU	-1	-0.990	-0.989	113.662	-2.684	-2.684	0.000	0.000	0.000	0.000
265	A	706	THR	0	-0.029	-0.013	113.343	0.024	0.024	0.000	0.000	0.000	0.000
266	A	707	ALA	0	-0.009	-0.004	113.303	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	708	TYR	0	0.016	-0.004	108.757	0.007	0.007	0.000	0.000	0.000	0.000
268	A	709	GLN	0	-0.033	-0.003	108.827	0.029	0.029	0.000	0.000	0.000	0.000
269	A	710	VAL	0	-0.015	-0.022	103.300	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	711	ASP	-1	-0.874	-0.943	103.850	-3.011	-3.011	0.000	0.000	0.000	0.000
271	A	712	ILE	0	-0.017	-0.009	97.634	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	713	PHE	0	-0.011	-0.009	98.002	0.014	0.014	0.000	0.000	0.000	0.000
273	A	714	ALA	0	0.051	0.021	93.438	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	715	GLU	-1	-0.865	-0.924	92.389	-3.341	-3.341	0.000	0.000	0.000	0.000
275	A	716	ASN	0	0.010	-0.022	88.825	-0.018	-0.018	0.000	0.000	0.000	0.000
276	A	717	ASN	0	-0.051	-0.043	86.730	0.013	0.013	0.000	0.000	0.000	0.000
277	A	718	ILE	0	-0.049	-0.001	88.864	0.008	0.008	0.000	0.000	0.000	0.000
278	A	719	GLY	0	0.036	0.010	91.961	0.037	0.037	0.000	0.000	0.000	0.000
279	A	720	SER	0	-0.017	-0.009	93.888	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	721	SER	0	-0.011	0.004	96.246	0.009	0.009	0.000	0.000	0.000	0.000
281	A	722	ASN	0	-0.017	-0.010	97.913	0.023	0.023	0.000	0.000	0.000	0.000
282	A	723	PRO	0	0.002	0.009	100.655	-0.029	-0.029	0.000	0.000	0.000	0.000
283	A	724	ALA	0	0.011	0.008	100.558	0.018	0.018	0.000	0.000	0.000	0.000
284	A	725	PHE	0	0.001	0.010	102.499	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	726	SER	0	-0.006	-0.029	105.169	-0.024	-0.024	0.000	0.000	0.000	0.000
286	A	727	HIS	0	-0.037	-0.016	107.249	0.010	0.010	0.000	0.000	0.000	0.000
287	A	728	GLU	-1	-0.888	-0.950	107.797	-2.921	-2.921	0.000	0.000	0.000	0.000
288	A	729	LEU	0	-0.047	-0.004	105.669	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	730	VAL	0	0.013	-0.001	109.021	0.017	0.017	0.000	0.000	0.000	0.000
290	A	731	THR	0	-0.065	-0.026	109.047	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	732	LEU	0	-0.049	-0.039	110.671	0.027	0.027	0.000	0.000	0.000	0.000
292	A	733	PRO	0	0.067	0.040	113.362	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	734	GLU	-1	-0.889	-0.956	113.160	-2.872	-2.872	0.000	0.000	0.000	0.000
294	A	735	SER	0	-0.070	-0.028	114.192	-0.006	-0.006	0.000	0.000	0.000	0.000

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