FMO DATABASE

FMODB ID: J2L19

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	OptHSide
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	-3336354.656331
FMO2-HF: Nuclear repulsion	3221922.288946
FMO2-HF: Total energy	-114432.367385
FMO2-MP2: Total energy	-114772.688711

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.
-99.276	-97.566	32.136	-16.758	-17.087	-0.177

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 : 0.819 / q_NPA : 0.897

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	-0.015	-0.022	3.803	0.208	2.197	-0.020	-0.839	-1.131	0.005
4	A	445	PRO	0	-0.027	0.009	5.476	2.201	2.201	0.000	0.000	0.000	0.000
5	A	446	LYS	1	0.935	0.954	7.998	20.163	20.163	0.000	0.000	0.000	0.000
6	A	447	PRO	0	0.063	0.038	11.677	-0.075	-0.075	0.000	0.000	0.000	0.000
7	A	448	LEU	0	-0.069	-0.034	14.766	0.061	0.061	0.000	0.000	0.000	0.000
8	A	449	ASN	0	0.014	0.005	16.610	0.917	0.917	0.000	0.000	0.000	0.000
9	A	450	ALA	0	0.016	0.013	19.759	-0.410	-0.410	0.000	0.000	0.000	0.000
10	A	451	PRO	0	0.013	0.012	21.340	0.126	0.126	0.000	0.000	0.000	0.000
11	A	452	ASN	0	-0.035	-0.020	23.355	0.738	0.738	0.000	0.000	0.000	0.000
12	A	453	VAL	0	0.011	0.018	26.699	-0.149	-0.149	0.000	0.000	0.000	0.000
13	A	454	ILE	0	-0.047	-0.030	29.228	0.123	0.123	0.000	0.000	0.000	0.000
14	A	455	ASP	-1	-0.838	-0.917	31.901	-7.977	-7.977	0.000	0.000	0.000	0.000
15	A	456	THR	0	-0.080	-0.050	33.735	-0.269	-0.269	0.000	0.000	0.000	0.000
16	A	457	GLY	0	0.046	0.050	36.194	0.237	0.237	0.000	0.000	0.000	0.000
17	A	458	HIS	0	-0.025	-0.018	38.482	-0.124	-0.124	0.000	0.000	0.000	0.000
18	A	459	ASN	0	0.058	0.026	38.285	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	460	PHE	0	-0.041	-0.006	34.638	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	461	ALA	0	0.042	0.019	31.218	0.112	0.112	0.000	0.000	0.000	0.000
21	A	462	VAL	0	0.002	0.018	30.161	-0.259	-0.259	0.000	0.000	0.000	0.000
22	A	463	ILE	0	-0.003	-0.016	25.139	0.020	0.020	0.000	0.000	0.000	0.000
23	A	464	ASN	0	0.045	0.014	23.431	-0.616	-0.616	0.000	0.000	0.000	0.000
24	A	465	ILE	0	-0.005	-0.011	18.776	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	466	SER	0	-0.018	-0.008	20.162	-0.158	-0.158	0.000	0.000	0.000	0.000
26	A	467	SER	0	-0.045	-0.043	15.475	-0.769	-0.769	0.000	0.000	0.000	0.000
27	A	468	GLU	-1	-0.883	-0.915	14.000	-19.868	-19.868	0.000	0.000	0.000	0.000
28	A	469	PRO	0	-0.001	-0.010	15.129	0.831	0.831	0.000	0.000	0.000	0.000
29	A	470	TYR	0	-0.043	-0.051	9.738	-0.466	-0.466	0.000	0.000	0.000	0.000
30	A	471	PHE	0	-0.043	-0.013	9.118	0.147	0.147	0.000	0.000	0.000	0.000
31	A	472	GLY	0	0.052	0.021	6.121	-0.441	-0.441	0.000	0.000	0.000	0.000
32	A	473	ASP	-1	-0.842	-0.909	2.405	-47.215	-44.541	3.096	-3.176	-2.593	-0.034
33	A	474	GLY	0	0.025	0.044	4.751	-1.027	-0.986	-0.001	-0.005	-0.034	0.000
34	A	475	PRO	0	-0.036	-0.039	5.288	-5.017	-5.017	0.000	0.000	0.000	0.000
35	A	476	ILE	0	0.089	0.022	8.200	-1.977	-1.977	0.000	0.000	0.000	0.000
36	A	477	LYS	1	0.870	0.954	10.432	26.222	26.222	0.000	0.000	0.000	0.000
37	A	478	SER	0	0.024	0.002	12.114	1.392	1.392	0.000	0.000	0.000	0.000
38	A	479	LYS	1	0.874	0.934	13.224	15.227	15.227	0.000	0.000	0.000	0.000
39	A	480	LYS	1	0.839	0.916	15.736	17.295	17.295	0.000	0.000	0.000	0.000
40	A	481	LEU	0	0.007	0.004	17.961	-0.302	-0.302	0.000	0.000	0.000	0.000
41	A	482	LEU	0	-0.001	-0.021	18.108	0.336	0.336	0.000	0.000	0.000	0.000
42	A	483	TYR	0	-0.032	-0.045	22.230	0.011	0.011	0.000	0.000	0.000	0.000
43	A	484	LYS	1	0.889	0.954	25.895	9.845	9.845	0.000	0.000	0.000	0.000
44	A	485	PRO	0	0.082	0.060	28.774	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	486	VAL	0	0.019	-0.001	31.127	-0.114	-0.114	0.000	0.000	0.000	0.000
46	A	487	ASN	0	-0.042	-0.020	32.946	0.138	0.138	0.000	0.000	0.000	0.000
47	A	488	HIS	0	0.008	0.022	33.572	0.308	0.308	0.000	0.000	0.000	0.000
48	A	489	TYR	0	-0.046	-0.032	32.498	-0.370	-0.370	0.000	0.000	0.000	0.000
49	A	490	GLU	-1	-0.867	-0.941	30.808	-9.252	-9.252	0.000	0.000	0.000	0.000
50	A	491	ALA	0	-0.031	-0.019	26.570	-0.251	-0.251	0.000	0.000	0.000	0.000
51	A	492	TRP	0	0.009	-0.003	23.891	0.082	0.082	0.000	0.000	0.000	0.000
52	A	493	GLN	0	0.016	0.029	25.385	-0.268	-0.268	0.000	0.000	0.000	0.000
53	A	494	HIS	0	-0.007	-0.017	21.248	-0.697	-0.697	0.000	0.000	0.000	0.000
54	A	495	ILE	0	0.023	0.021	22.577	0.294	0.294	0.000	0.000	0.000	0.000
55	A	496	GLN	0	0.009	-0.001	16.986	-0.500	-0.500	0.000	0.000	0.000	0.000
56	A	497	VAL	0	0.005	0.005	19.595	0.599	0.599	0.000	0.000	0.000	0.000
57	A	498	THR	0	-0.012	-0.007	19.193	-0.788	-0.788	0.000	0.000	0.000	0.000
58	A	499	ASN	0	-0.001	-0.015	19.564	-0.352	-0.352	0.000	0.000	0.000	0.000
59	A	500	GLU	-1	-0.761	-0.845	19.300	-15.631	-15.631	0.000	0.000	0.000	0.000
60	A	501	ILE	0	0.001	0.002	22.037	0.138	0.138	0.000	0.000	0.000	0.000
61	A	502	VAL	0	-0.007	0.008	24.382	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	503	THR	0	0.017	-0.003	26.560	0.131	0.131	0.000	0.000	0.000	0.000
63	A	504	LEU	0	-0.026	0.006	26.488	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	505	ASN	0	0.012	-0.012	30.303	0.516	0.516	0.000	0.000	0.000	0.000
65	A	506	TYR	0	-0.031	-0.026	33.273	-0.170	-0.170	0.000	0.000	0.000	0.000
66	A	507	LEU	0	-0.008	0.020	31.772	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	508	GLU	-1	-0.820	-0.891	35.864	-8.008	-8.008	0.000	0.000	0.000	0.000
68	A	509	PRO	0	0.013	0.021	38.226	-0.116	-0.116	0.000	0.000	0.000	0.000
69	A	510	ARG	1	0.724	0.838	40.074	7.326	7.326	0.000	0.000	0.000	0.000
70	A	511	THR	0	0.043	0.033	35.454	0.074	0.074	0.000	0.000	0.000	0.000
71	A	512	GLU	-1	-0.920	-0.968	33.109	-8.903	-8.903	0.000	0.000	0.000	0.000
72	A	513	TYR	0	0.001	-0.021	30.208	-0.097	-0.097	0.000	0.000	0.000	0.000
73	A	514	GLU	-1	-0.870	-0.934	26.902	-10.321	-10.321	0.000	0.000	0.000	0.000
74	A	515	LEU	0	-0.017	-0.004	24.473	-0.194	-0.194	0.000	0.000	0.000	0.000
75	A	516	CYS	0	-0.024	-0.009	19.884	-0.215	-0.215	0.000	0.000	0.000	0.000
76	A	517	VAL	0	0.030	0.024	16.072	0.032	0.032	0.000	0.000	0.000	0.000
77	A	518	GLN	0	0.010	0.006	13.903	0.284	0.284	0.000	0.000	0.000	0.000
78	A	519	LEU	0	-0.022	-0.011	10.759	0.466	0.466	0.000	0.000	0.000	0.000
79	A	520	VAL	0	0.028	0.022	9.388	-1.225	-1.225	0.000	0.000	0.000	0.000
80	A	521	ARG	1	0.898	0.941	2.132	58.736	59.381	4.166	-1.295	-3.515	-0.003
81	A	522	ARG	1	0.826	0.885	7.179	25.339	25.339	0.000	0.000	0.000	0.000
82	A	523	GLY	0	0.009	0.018	4.086	1.208	1.290	-0.001	-0.014	-0.067	0.000
83	A	524	GLU	-1	-0.787	-0.891	1.762	-136.267	-139.988	24.896	-11.429	-9.747	-0.145
84	A	525	GLY	0	0.051	0.022	5.689	5.168	5.168	0.000	0.000	0.000	0.000
85	A	526	GLY	0	0.029	-0.016	6.687	-2.599	-2.599	0.000	0.000	0.000	0.000
86	A	527	GLU	-1	-0.916	-0.914	8.290	-19.632	-19.632	0.000	0.000	0.000	0.000
87	A	528	GLY	0	0.015	0.018	9.544	-0.251	-0.251	0.000	0.000	0.000	0.000
88	A	529	HIS	0	0.005	0.001	10.060	0.791	0.791	0.000	0.000	0.000	0.000
89	A	530	PRO	0	0.015	0.009	13.085	-0.333	-0.333	0.000	0.000	0.000	0.000
90	A	531	GLY	0	-0.027	-0.006	16.184	-0.113	-0.113	0.000	0.000	0.000	0.000
91	A	532	PRO	0	-0.047	-0.028	17.196	0.487	0.487	0.000	0.000	0.000	0.000
92	A	533	VAL	0	0.019	0.008	20.691	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	534	ARG	1	0.835	0.920	23.588	10.795	10.795	0.000	0.000	0.000	0.000
94	A	535	ARG	1	0.862	0.921	26.361	10.039	10.039	0.000	0.000	0.000	0.000
95	A	536	PHE	0	-0.010	-0.009	29.766	0.072	0.072	0.000	0.000	0.000	0.000
96	A	537	THR	0	0.029	0.016	32.469	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	538	THR	0	-0.027	-0.022	35.212	0.080	0.080	0.000	0.000	0.000	0.000
98	A	539	ALA	0	-0.023	-0.031	37.272	0.176	0.176	0.000	0.000	0.000	0.000
99	A	540	SER	0	-0.013	-0.032	40.763	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	541	ILE	0	0.031	0.019	44.076	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	542	GLY	0	-0.003	-0.004	46.266	0.042	0.042	0.000	0.000	0.000	0.000
102	A	543	LEU	0	-0.019	-0.005	48.869	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	544	PRO	0	0.058	0.021	51.655	0.071	0.071	0.000	0.000	0.000	0.000
104	A	545	PRO	0	0.008	0.019	54.792	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	546	PRO	0	-0.016	-0.010	58.158	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	547	ARG	1	0.993	1.007	57.827	5.312	5.312	0.000	0.000	0.000	0.000
107	A	548	GLY	0	-0.027	-0.024	61.419	0.024	0.024	0.000	0.000	0.000	0.000
108	A	549	LEU	0	-0.015	0.002	63.799	0.051	0.051	0.000	0.000	0.000	0.000
109	A	550	ASN	0	0.008	-0.006	66.049	0.082	0.082	0.000	0.000	0.000	0.000
110	A	551	LEU	0	0.023	0.029	69.707	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	552	LEU	0	0.003	-0.001	72.042	0.061	0.061	0.000	0.000	0.000	0.000
112	A	553	PRO	0	0.024	0.020	75.326	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	554	LYS	1	0.882	0.939	75.985	4.091	4.091	0.000	0.000	0.000	0.000
114	A	555	SER	0	0.025	0.018	79.159	0.036	0.036	0.000	0.000	0.000	0.000
115	A	556	GLN	0	0.040	0.025	81.624	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	557	THR	0	-0.025	-0.008	80.476	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	558	THR	0	-0.007	-0.034	76.726	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	559	LEU	0	0.066	0.044	74.069	0.034	0.034	0.000	0.000	0.000	0.000
119	A	560	ASN	0	-0.040	-0.030	70.964	-0.048	-0.048	0.000	0.000	0.000	0.000
120	A	561	LEU	0	0.005	0.016	65.818	0.017	0.017	0.000	0.000	0.000	0.000
121	A	562	THR	0	0.002	-0.008	67.093	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	563	TRP	0	-0.007	-0.007	60.802	0.027	0.027	0.000	0.000	0.000	0.000
123	A	564	GLN	0	-0.009	-0.014	61.529	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	565	PRO	0	0.017	-0.006	59.403	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	566	ILE	0	-0.016	0.001	54.228	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	567	PHE	0	-0.001	-0.003	52.829	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	568	PRO	0	-0.015	0.007	49.404	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	569	SER	0	0.001	-0.010	46.330	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	570	SER	0	-0.034	-0.010	43.883	-0.114	-0.114	0.000	0.000	0.000	0.000
130	A	571	GLU	-1	-0.892	-0.951	44.164	-6.435	-6.435	0.000	0.000	0.000	0.000
131	A	572	ASP	-1	-0.832	-0.883	44.621	-6.917	-6.917	0.000	0.000	0.000	0.000
132	A	573	ASP	-1	-0.920	-0.955	46.764	-5.864	-5.864	0.000	0.000	0.000	0.000
133	A	574	PHE	0	-0.035	-0.015	49.766	0.007	0.007	0.000	0.000	0.000	0.000
134	A	575	TYR	0	-0.030	-0.019	52.338	0.137	0.137	0.000	0.000	0.000	0.000
135	A	576	VAL	0	0.019	0.007	55.946	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	577	GLU	-1	-0.804	-0.887	58.792	-5.221	-5.221	0.000	0.000	0.000	0.000
137	A	578	VAL	0	0.017	-0.005	60.408	0.010	0.010	0.000	0.000	0.000	0.000
138	A	579	GLU	-1	-0.799	-0.887	63.516	-4.898	-4.898	0.000	0.000	0.000	0.000
139	A	580	ARG	1	0.870	0.937	65.747	4.345	4.345	0.000	0.000	0.000	0.000
140	A	581	ARG	1	0.854	0.909	66.574	4.692	4.692	0.000	0.000	0.000	0.000
141	A	582	SER	0	0.096	0.052	71.346	0.035	0.035	0.000	0.000	0.000	0.000
142	A	583	VAL	0	0.068	0.024	73.616	-0.054	-0.054	0.000	0.000	0.000	0.000
143	A	584	GLN	0	0.004	-0.001	74.841	-0.054	-0.054	0.000	0.000	0.000	0.000
144	A	585	LYS	1	0.816	0.902	68.951	4.378	4.378	0.000	0.000	0.000	0.000
145	A	586	SER	0	0.006	0.004	72.125	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	587	ASP	-1	-0.871	-0.930	72.385	-4.246	-4.246	0.000	0.000	0.000	0.000
147	A	588	GLN	0	-0.039	-0.014	64.748	0.039	0.039	0.000	0.000	0.000	0.000
148	A	589	GLN	0	0.020	0.018	68.521	0.047	0.047	0.000	0.000	0.000	0.000
149	A	590	ASN	0	-0.040	-0.020	62.305	0.046	0.046	0.000	0.000	0.000	0.000
150	A	591	ILE	0	-0.009	-0.001	64.570	0.014	0.014	0.000	0.000	0.000	0.000
151	A	592	LYS	1	0.860	0.925	57.437	5.250	5.250	0.000	0.000	0.000	0.000
152	A	593	VAL	0	0.013	0.004	60.947	0.052	0.052	0.000	0.000	0.000	0.000
153	A	594	PRO	0	0.049	0.022	58.124	-0.081	-0.081	0.000	0.000	0.000	0.000
154	A	595	GLY	0	0.064	0.025	56.166	0.071	0.071	0.000	0.000	0.000	0.000
155	A	596	ASN	0	-0.031	-0.007	57.211	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	597	LEU	0	-0.033	-0.010	58.523	0.084	0.084	0.000	0.000	0.000	0.000
157	A	598	THR	0	0.014	0.002	61.380	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	599	SER	0	0.017	-0.002	63.774	0.077	0.077	0.000	0.000	0.000	0.000
159	A	600	VAL	0	-0.018	-0.002	65.928	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	601	LEU	0	-0.013	-0.002	67.906	0.049	0.049	0.000	0.000	0.000	0.000
161	A	602	LEU	0	-0.024	-0.011	68.395	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	603	ASN	0	0.006	-0.009	72.339	0.025	0.025	0.000	0.000	0.000	0.000
163	A	604	ASN	0	-0.031	-0.011	74.700	0.019	0.019	0.000	0.000	0.000	0.000
164	A	605	LEU	0	0.016	0.025	74.804	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	606	HIS	1	0.836	0.917	78.806	3.946	3.946	0.000	0.000	0.000	0.000
166	A	607	PRO	0	0.077	0.053	81.994	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	608	ARG	1	0.848	0.958	84.572	3.559	3.559	0.000	0.000	0.000	0.000
168	A	609	GLU	-1	-0.804	-0.873	80.481	-3.890	-3.890	0.000	0.000	0.000	0.000
169	A	610	GLN	0	-0.026	-0.015	77.519	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	611	TYR	0	-0.025	-0.053	74.221	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	612	MET	0	-0.036	-0.007	70.694	0.008	0.008	0.000	0.000	0.000	0.000
172	A	613	VAL	0	-0.026	-0.021	67.673	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	614	ARG	1	0.863	0.941	62.771	4.940	4.940	0.000	0.000	0.000	0.000
174	A	615	ALA	0	0.000	-0.009	62.190	0.004	0.004	0.000	0.000	0.000	0.000
175	A	616	ARG	1	0.885	0.941	56.494	5.420	5.420	0.000	0.000	0.000	0.000
176	A	617	VAL	0	0.016	0.012	53.888	0.043	0.043	0.000	0.000	0.000	0.000
177	A	618	ASN	0	0.004	0.006	52.883	-0.096	-0.096	0.000	0.000	0.000	0.000
178	A	619	THR	0	0.095	0.034	47.698	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	620	LYS	1	0.892	0.967	43.692	6.938	6.938	0.000	0.000	0.000	0.000
180	A	621	ALA	0	-0.094	-0.048	46.848	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	622	GLN	0	-0.043	-0.030	48.746	0.173	0.173	0.000	0.000	0.000	0.000
182	A	623	GLY	0	0.043	0.026	52.069	-0.081	-0.081	0.000	0.000	0.000	0.000
183	A	624	GLU	-1	-0.966	-0.983	54.042	-5.524	-5.524	0.000	0.000	0.000	0.000
184	A	625	TRP	0	-0.077	-0.052	56.141	0.050	0.050	0.000	0.000	0.000	0.000
185	A	626	SER	0	0.030	0.015	59.814	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	627	GLU	-1	-0.926	-0.957	62.057	-4.907	-4.907	0.000	0.000	0.000	0.000
187	A	628	ASP	-1	-0.841	-0.932	65.193	-4.660	-4.660	0.000	0.000	0.000	0.000
188	A	629	LEU	0	-0.006	0.007	67.977	0.047	0.047	0.000	0.000	0.000	0.000
189	A	630	THR	0	-0.009	-0.013	70.445	0.010	0.010	0.000	0.000	0.000	0.000
190	A	631	ALA	0	-0.017	-0.002	74.033	0.022	0.022	0.000	0.000	0.000	0.000
191	A	632	TRP	0	-0.019	0.004	76.641	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	633	THR	0	-0.048	-0.042	79.031	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	634	LEU	0	-0.055	-0.025	80.941	0.038	0.038	0.000	0.000	0.000	0.000
194	A	635	SER	0	0.031	-0.016	84.007	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	636	ASP	-1	-0.848	-0.944	87.472	-3.567	-3.567	0.000	0.000	0.000	0.000
196	A	637	ILE	0	-0.047	-0.007	89.546	0.043	0.043	0.000	0.000	0.000	0.000
197	A	638	LEU	0	0.023	0.025	91.916	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	639	PRO	0	-0.038	-0.005	92.008	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	640	PRO	0	-0.005	-0.012	93.013	0.037	0.037	0.000	0.000	0.000	0.000
200	A	641	GLN	0	-0.047	-0.017	95.463	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	642	PRO	0	-0.026	-0.018	95.610	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	643	GLU	-1	-0.828	-0.928	96.348	-3.146	-3.146	0.000	0.000	0.000	0.000
203	A	644	ASN	0	-0.060	-0.046	95.246	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	645	ILE	0	0.003	0.023	98.556	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	646	LYS	1	0.943	0.968	99.809	3.184	3.184	0.000	0.000	0.000	0.000
206	A	647	ILE	0	0.029	0.025	100.903	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	648	SER	0	-0.031	-0.016	100.869	0.020	0.020	0.000	0.000	0.000	0.000
208	A	649	ASN	0	-0.010	-0.030	99.699	0.016	0.016	0.000	0.000	0.000	0.000
209	A	650	ILE	0	0.012	0.026	103.719	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	651	THR	0	-0.003	-0.001	105.690	0.007	0.007	0.000	0.000	0.000	0.000
211	A	652	HIS	0	0.038	0.028	108.247	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	653	SER	0	0.028	0.028	106.808	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	654	SER	0	-0.078	-0.049	103.131	-0.035	-0.035	0.000	0.000	0.000	0.000
214	A	655	ALA	0	0.066	0.028	103.302	0.028	0.028	0.000	0.000	0.000	0.000
215	A	656	MET	0	-0.071	-0.019	95.468	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	657	ILE	0	0.018	0.010	99.107	0.016	0.016	0.000	0.000	0.000	0.000
217	A	658	SER	0	-0.044	-0.030	96.224	-0.042	-0.042	0.000	0.000	0.000	0.000
218	A	659	TRP	0	0.031	0.009	92.908	0.049	0.049	0.000	0.000	0.000	0.000
219	A	660	THR	0	-0.010	0.000	91.980	-0.051	-0.051	0.000	0.000	0.000	0.000
220	A	661	ILE	0	0.025	0.026	88.770	0.039	0.039	0.000	0.000	0.000	0.000
221	A	662	LEU	0	-0.012	-0.011	90.379	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	663	ASP	-1	-0.844	-0.927	83.903	-3.815	-3.815	0.000	0.000	0.000	0.000
223	A	664	GLY	0	0.029	0.004	84.585	0.020	0.020	0.000	0.000	0.000	0.000
224	A	665	TYR	0	-0.038	-0.021	85.634	0.013	0.013	0.000	0.000	0.000	0.000
225	A	666	SER	0	0.009	-0.008	84.343	0.030	0.030	0.000	0.000	0.000	0.000
226	A	667	ILE	0	-0.008	0.001	85.887	0.010	0.010	0.000	0.000	0.000	0.000
227	A	668	SER	0	-0.029	-0.013	86.314	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	669	SER	0	-0.071	-0.058	87.434	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	670	ILE	0	0.047	0.029	90.605	0.014	0.014	0.000	0.000	0.000	0.000
230	A	671	THR	0	-0.035	-0.014	93.627	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	672	ILE	0	0.009	0.007	96.632	0.021	0.021	0.000	0.000	0.000	0.000
232	A	673	ARG	1	0.825	0.879	99.536	3.116	3.116	0.000	0.000	0.000	0.000
233	A	674	TYR	0	0.007	0.009	102.138	0.002	0.002	0.000	0.000	0.000	0.000
234	A	675	LYS	1	0.842	0.932	105.820	2.840	2.840	0.000	0.000	0.000	0.000
235	A	676	VAL	0	0.068	0.040	109.273	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	677	GLN	0	0.001	-0.003	112.489	0.014	0.014	0.000	0.000	0.000	0.000
237	A	678	GLY	0	0.073	0.033	114.624	0.019	0.019	0.000	0.000	0.000	0.000
238	A	679	LYS	1	0.854	0.924	116.531	2.686	2.686	0.000	0.000	0.000	0.000
239	A	680	ASN	0	-0.056	-0.045	116.271	0.011	0.011	0.000	0.000	0.000	0.000
240	A	681	GLU	-1	-0.846	-0.925	113.055	-2.788	-2.788	0.000	0.000	0.000	0.000
241	A	682	ASP	-1	-0.900	-0.941	113.887	-2.774	-2.774	0.000	0.000	0.000	0.000
242	A	683	GLN	0	-0.070	-0.038	109.334	-0.043	-0.043	0.000	0.000	0.000	0.000
243	A	684	HIS	0	-0.043	-0.018	104.306	0.024	0.024	0.000	0.000	0.000	0.000
244	A	685	VAL	0	0.032	0.025	102.044	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	686	ASP	-1	-0.767	-0.855	99.539	-3.167	-3.167	0.000	0.000	0.000	0.000
246	A	687	VAL	0	0.005	0.004	95.938	-0.028	-0.028	0.000	0.000	0.000	0.000
247	A	688	LYS	1	0.816	0.894	93.882	3.274	3.274	0.000	0.000	0.000	0.000
248	A	689	ILE	0	0.003	-0.001	90.186	-0.033	-0.033	0.000	0.000	0.000	0.000
249	A	690	LYS	1	0.900	0.932	87.341	3.499	3.499	0.000	0.000	0.000	0.000
250	A	691	ASN	0	0.044	0.058	84.290	-0.047	-0.047	0.000	0.000	0.000	0.000
251	A	692	ALA	0	0.029	0.015	86.291	0.034	0.034	0.000	0.000	0.000	0.000
252	A	693	THR	0	-0.020	-0.040	82.951	0.005	0.005	0.000	0.000	0.000	0.000
253	A	694	ILE	0	-0.061	-0.014	86.417	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	695	THR	0	0.019	0.009	89.272	0.021	0.021	0.000	0.000	0.000	0.000
255	A	696	GLN	0	0.008	0.005	90.448	0.025	0.025	0.000	0.000	0.000	0.000
256	A	697	TYR	0	0.039	-0.007	93.662	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	698	GLN	0	-0.018	-0.002	96.004	0.005	0.005	0.000	0.000	0.000	0.000
258	A	699	LEU	0	0.015	0.027	98.229	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	700	LYS	1	0.942	0.941	97.050	3.296	3.296	0.000	0.000	0.000	0.000
260	A	701	GLY	0	-0.016	0.008	102.633	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	702	LEU	0	-0.039	-0.020	105.405	0.005	0.005	0.000	0.000	0.000	0.000
262	A	703	GLU	-1	-0.887	-0.941	108.227	-2.871	-2.871	0.000	0.000	0.000	0.000
263	A	704	PRO	0	0.047	0.031	111.994	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	705	GLU	-1	-0.990	-0.997	113.732	-2.681	-2.681	0.000	0.000	0.000	0.000
265	A	706	THR	0	-0.018	-0.003	113.447	0.024	0.024	0.000	0.000	0.000	0.000
266	A	707	ALA	0	-0.008	-0.001	113.377	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	708	TYR	0	0.000	-0.007	108.859	0.000	0.000	0.000	0.000	0.000	0.000
268	A	709	GLN	0	-0.061	-0.023	108.828	0.033	0.033	0.000	0.000	0.000	0.000
269	A	710	VAL	0	-0.019	-0.024	103.234	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	711	ASP	-1	-0.838	-0.919	103.949	-3.011	-3.011	0.000	0.000	0.000	0.000
271	A	712	ILE	0	-0.018	-0.008	97.573	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	713	PHE	0	-0.012	-0.007	98.102	0.017	0.017	0.000	0.000	0.000	0.000
273	A	714	ALA	0	0.055	0.021	93.438	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	715	GLU	-1	-0.833	-0.870	92.443	-3.358	-3.358	0.000	0.000	0.000	0.000
275	A	716	ASN	0	0.009	-0.021	88.963	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	717	ASN	0	-0.049	-0.040	86.789	0.010	0.010	0.000	0.000	0.000	0.000
277	A	718	ILE	0	-0.049	-0.006	88.925	0.007	0.007	0.000	0.000	0.000	0.000
278	A	719	GLY	0	0.040	0.013	92.020	0.038	0.038	0.000	0.000	0.000	0.000
279	A	720	SER	0	-0.030	-0.012	93.948	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	721	SER	0	0.012	0.018	96.334	0.007	0.007	0.000	0.000	0.000	0.000
281	A	722	ASN	0	-0.019	-0.015	97.969	0.024	0.024	0.000	0.000	0.000	0.000
282	A	723	PRO	0	-0.012	0.000	100.710	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	724	ALA	0	0.009	0.005	100.580	0.019	0.019	0.000	0.000	0.000	0.000
284	A	725	PHE	0	0.002	0.006	102.553	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	726	SER	0	0.002	-0.019	105.219	-0.023	-0.023	0.000	0.000	0.000	0.000
286	A	727	HIS	0	-0.045	-0.022	107.305	0.009	0.009	0.000	0.000	0.000	0.000
287	A	728	GLU	-1	-0.888	-0.952	107.938	-2.922	-2.922	0.000	0.000	0.000	0.000
288	A	729	LEU	0	-0.043	-0.001	105.662	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	730	VAL	0	0.010	-0.004	109.082	0.017	0.017	0.000	0.000	0.000	0.000
290	A	731	THR	0	-0.049	-0.018	109.152	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	732	LEU	0	-0.046	-0.032	110.706	0.027	0.027	0.000	0.000	0.000	0.000
292	A	733	PRO	0	0.089	0.050	113.426	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	734	GLU	-1	-0.865	-0.920	113.130	-2.877	-2.877	0.000	0.000	0.000	0.000
294	A	735	SER	0	-0.113	-0.075	114.415	-0.016	-0.016	0.000	0.000	0.000	0.000

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