FMO DATABASE

FMODB ID: 17GLZ

Calculation Name: 3KMU-A-Xray372

Preferred Name: Serine/threonine-protein kinase ILK-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3KMU

Chain ID: A

ChEMBL ID: CHEMBL5247

UniProt ID: Q13418

Base Structure: X-ray

Registration Date: 2023-09-20

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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3743542.934635
FMO2-HF: Nuclear repulsion	3634997.735324
FMO2-HF: Total energy	-108545.199311
FMO2-MP2: Total energy	-108855.178208

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:185:HIS)

Summations of interaction energy for fragment #1(A:185:HIS)

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.
-4.246	-1.542	0.032	-1.249	-1.486	0.002

Interaction energy analysis for fragmet #1(A:185:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.015

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	187	GLY	0	-0.018	0.003	2.847	-2.039	0.546	0.033	-1.246	-1.372	0.002
4	A	188	ILE	0	-0.012	-0.001	4.631	0.824	0.943	-0.001	-0.003	-0.114	0.000
5	A	189	ASP	-1	-0.812	-0.891	7.533	0.689	0.689	0.000	0.000	0.000	0.000
6	A	190	PHE	0	0.086	0.000	10.437	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	191	LYS	1	0.862	0.908	13.360	-0.935	-0.935	0.000	0.000	0.000	0.000
8	A	192	GLN	0	-0.003	0.014	11.067	0.021	0.021	0.000	0.000	0.000	0.000
9	A	193	LEU	0	-0.060	-0.011	12.713	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	194	ASN	0	0.013	0.012	16.084	-0.076	-0.076	0.000	0.000	0.000	0.000
11	A	195	PHE	0	0.007	-0.003	17.391	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	196	LEU	0	-0.051	-0.022	21.367	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	197	THR	0	0.015	-0.003	24.305	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	198	LYS	1	0.805	0.911	24.855	-0.133	-0.133	0.000	0.000	0.000	0.000
15	A	199	LEU	0	-0.033	-0.010	23.344	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	200	ASN	0	0.005	-0.020	25.307	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	201	GLU	-1	-0.842	-0.915	25.824	0.128	0.128	0.000	0.000	0.000	0.000
18	A	202	ASN	0	0.016	0.019	26.213	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	203	HIS	0	0.034	0.011	26.728	0.011	0.011	0.000	0.000	0.000	0.000
20	A	204	SER	0	-0.094	-0.047	22.654	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	205	GLY	0	0.024	0.016	22.249	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	206	GLU	-1	-0.807	-0.878	21.889	0.163	0.163	0.000	0.000	0.000	0.000
23	A	207	LEU	0	0.003	0.014	20.014	0.015	0.015	0.000	0.000	0.000	0.000
24	A	208	TRP	0	0.010	-0.008	20.623	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	209	LYS	1	0.930	0.978	20.753	-0.250	-0.250	0.000	0.000	0.000	0.000
26	A	210	GLY	0	0.026	-0.004	19.618	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	211	ARG	1	0.846	0.912	18.675	-0.409	-0.409	0.000	0.000	0.000	0.000
28	A	212	TRP	0	0.021	-0.002	8.796	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	213	GLN	0	-0.011	-0.010	10.182	0.009	0.009	0.000	0.000	0.000	0.000
30	A	214	GLY	0	0.011	0.009	15.064	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	215	ASN	0	-0.030	-0.006	14.170	-0.131	-0.131	0.000	0.000	0.000	0.000
32	A	216	ASP	-1	-0.795	-0.882	17.517	0.331	0.331	0.000	0.000	0.000	0.000
33	A	217	ILE	0	-0.018	-0.007	14.780	0.001	0.001	0.000	0.000	0.000	0.000
34	A	218	VAL	0	0.008	-0.003	17.586	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	219	VAL	0	-0.030	-0.019	15.629	0.044	0.044	0.000	0.000	0.000	0.000
36	A	220	LYS	1	0.872	0.924	16.281	-0.067	-0.067	0.000	0.000	0.000	0.000
37	A	221	VAL	0	-0.012	-0.005	16.391	0.011	0.011	0.000	0.000	0.000	0.000
38	A	222	LEU	0	-0.009	-0.006	15.670	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	223	LYS	1	0.847	0.910	19.187	-0.135	-0.135	0.000	0.000	0.000	0.000
40	A	224	VAL	0	-0.040	-0.024	18.805	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	225	ARG	1	0.908	0.957	22.153	0.045	0.045	0.000	0.000	0.000	0.000
42	A	226	ASP	-1	-0.829	-0.921	23.894	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	227	TRP	0	0.021	0.022	14.460	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	228	SER	0	0.051	0.010	19.138	0.001	0.001	0.000	0.000	0.000	0.000
45	A	229	THR	0	0.092	0.030	15.594	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	230	ARG	1	0.946	0.985	15.503	0.226	0.226	0.000	0.000	0.000	0.000
47	A	231	LYS	1	0.863	0.938	15.919	0.040	0.040	0.000	0.000	0.000	0.000
48	A	232	SER	0	-0.007	-0.017	13.193	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	233	ARG	1	0.844	0.904	11.484	0.516	0.516	0.000	0.000	0.000	0.000
50	A	234	ASP	-1	-0.805	-0.894	11.126	-0.626	-0.626	0.000	0.000	0.000	0.000
51	A	235	PHE	0	-0.032	-0.018	11.056	-0.100	-0.100	0.000	0.000	0.000	0.000
52	A	236	ASN	0	0.012	-0.003	7.190	0.123	0.123	0.000	0.000	0.000	0.000
53	A	237	GLU	-1	-0.915	-0.953	6.924	-2.147	-2.147	0.000	0.000	0.000	0.000
54	A	238	GLU	-1	-0.810	-0.871	9.210	-0.533	-0.533	0.000	0.000	0.000	0.000
55	A	239	CYS	0	-0.013	-0.017	7.823	0.083	0.083	0.000	0.000	0.000	0.000
56	A	240	PRO	0	-0.022	-0.007	4.809	0.303	0.303	0.000	0.000	0.000	0.000
57	A	241	ARG	1	0.871	0.923	6.983	1.043	1.043	0.000	0.000	0.000	0.000
58	A	242	LEU	0	-0.006	0.005	10.396	0.056	0.056	0.000	0.000	0.000	0.000
59	A	243	ARG	1	0.838	0.933	5.362	-1.393	-1.393	0.000	0.000	0.000	0.000
60	A	244	ILE	0	-0.008	-0.010	9.860	-0.205	-0.205	0.000	0.000	0.000	0.000
61	A	245	PHE	0	0.002	-0.020	9.035	0.161	0.161	0.000	0.000	0.000	0.000
62	A	246	SER	0	-0.017	0.000	12.684	0.001	0.001	0.000	0.000	0.000	0.000
63	A	247	HIS	0	0.038	0.023	15.091	0.004	0.004	0.000	0.000	0.000	0.000
64	A	248	PRO	0	0.052	0.038	18.454	0.030	0.030	0.000	0.000	0.000	0.000
65	A	249	ASN	0	-0.040	-0.022	20.705	0.017	0.017	0.000	0.000	0.000	0.000
66	A	250	VAL	0	-0.002	0.001	16.823	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	251	LEU	0	-0.004	0.005	17.488	0.021	0.021	0.000	0.000	0.000	0.000
68	A	252	PRO	0	-0.015	0.002	12.339	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	253	VAL	0	-0.012	-0.001	9.821	0.080	0.080	0.000	0.000	0.000	0.000
70	A	254	LEU	0	0.007	-0.005	10.371	0.083	0.083	0.000	0.000	0.000	0.000
71	A	255	GLY	0	-0.007	-0.016	7.193	0.667	0.667	0.000	0.000	0.000	0.000
72	A	256	ALA	0	0.019	0.020	6.860	-0.307	-0.307	0.000	0.000	0.000	0.000
73	A	257	CYS	0	-0.075	-0.020	7.424	0.179	0.179	0.000	0.000	0.000	0.000
74	A	258	GLN	0	0.061	0.024	6.163	-0.628	-0.628	0.000	0.000	0.000	0.000
75	A	259	SER	0	-0.041	0.014	10.194	0.114	0.114	0.000	0.000	0.000	0.000
76	A	260	PRO	0	0.043	0.042	13.821	-0.081	-0.081	0.000	0.000	0.000	0.000
77	A	261	PRO	0	0.011	-0.023	11.004	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	262	ALA	0	-0.008	-0.009	12.879	0.008	0.008	0.000	0.000	0.000	0.000
79	A	263	PRO	0	0.019	0.014	14.727	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	264	HIS	0	0.055	0.027	16.764	-0.064	-0.064	0.000	0.000	0.000	0.000
81	A	265	PRO	0	-0.008	0.027	13.818	0.058	0.058	0.000	0.000	0.000	0.000
82	A	266	THR	0	-0.017	-0.026	12.950	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	267	LEU	0	-0.012	0.009	11.681	0.040	0.040	0.000	0.000	0.000	0.000
84	A	268	ILE	0	0.005	0.007	11.326	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	269	THR	0	0.043	0.017	12.477	0.043	0.043	0.000	0.000	0.000	0.000
86	A	270	HIS	0	0.069	0.033	15.023	0.039	0.039	0.000	0.000	0.000	0.000
87	A	271	TRP	0	0.000	-0.008	17.439	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	272	MET	0	0.014	0.017	20.846	0.004	0.004	0.000	0.000	0.000	0.000
89	A	273	PRO	0	-0.007	-0.002	23.459	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	274	TYR	0	-0.031	-0.012	26.914	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	275	GLY	0	0.002	0.023	26.058	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	276	SER	0	-0.005	-0.053	26.322	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	277	LEU	0	0.022	-0.003	27.278	0.002	0.002	0.000	0.000	0.000	0.000
94	A	278	TYR	0	-0.014	-0.011	29.676	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	279	ASN	0	-0.021	-0.015	28.745	0.004	0.004	0.000	0.000	0.000	0.000
96	A	280	VAL	0	0.012	0.018	30.658	0.001	0.001	0.000	0.000	0.000	0.000
97	A	281	LEU	0	-0.090	-0.050	33.208	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	282	HIS	0	-0.048	-0.042	34.426	0.003	0.003	0.000	0.000	0.000	0.000
99	A	283	GLU	-1	-0.864	-0.918	32.993	0.030	0.030	0.000	0.000	0.000	0.000
100	A	284	GLY	0	0.019	0.028	36.036	0.008	0.008	0.000	0.000	0.000	0.000
101	A	285	THR	0	-0.008	-0.016	36.995	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	286	ASN	0	-0.074	-0.033	36.748	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	287	PHE	0	0.007	0.006	34.530	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	288	VAL	0	0.043	0.029	39.202	0.000	0.000	0.000	0.000	0.000	0.000
105	A	289	VAL	0	-0.007	0.004	35.151	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	290	ASP	-1	-0.743	-0.862	38.617	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	291	GLN	0	0.024	-0.008	39.245	0.001	0.001	0.000	0.000	0.000	0.000
108	A	292	SER	0	0.003	0.004	39.423	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	293	GLN	0	0.028	0.011	32.324	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	294	ALA	0	-0.012	-0.002	34.740	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	295	VAL	0	-0.015	-0.015	35.220	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	296	LYS	1	0.879	0.937	28.838	0.044	0.044	0.000	0.000	0.000	0.000
113	A	297	PHE	0	0.017	-0.007	30.732	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	298	ALA	0	0.009	0.006	30.413	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	299	LEU	0	-0.015	-0.006	30.537	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	300	ASP	-1	-0.749	-0.856	27.103	-0.088	-0.088	0.000	0.000	0.000	0.000
117	A	301	MET	0	-0.025	-0.011	26.372	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	302	ALA	0	-0.007	0.000	26.639	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	303	ARG	1	0.888	0.922	25.621	0.111	0.111	0.000	0.000	0.000	0.000
120	A	304	GLY	0	0.039	0.026	22.511	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	305	MET	0	-0.031	-0.012	22.149	-0.041	-0.041	0.000	0.000	0.000	0.000
122	A	306	ALA	0	-0.012	-0.010	23.932	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	307	PHE	0	0.019	0.012	15.863	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	308	LEU	0	0.028	0.017	17.735	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	309	HIS	0	-0.121	-0.072	19.997	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	310	THR	0	-0.049	-0.036	19.766	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	311	LEU	0	-0.061	-0.015	14.913	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	312	GLU	-1	-0.871	-0.906	16.862	-0.475	-0.475	0.000	0.000	0.000	0.000
129	A	313	PRO	0	0.007	-0.017	15.283	-0.107	-0.107	0.000	0.000	0.000	0.000
130	A	314	LEU	0	0.032	0.020	17.115	-0.047	-0.047	0.000	0.000	0.000	0.000
131	A	315	ILE	0	0.002	-0.001	14.699	-0.047	-0.047	0.000	0.000	0.000	0.000
132	A	316	PRO	0	-0.069	-0.031	16.049	0.064	0.064	0.000	0.000	0.000	0.000
133	A	317	ARG	1	0.847	0.899	16.579	0.394	0.394	0.000	0.000	0.000	0.000
134	A	318	HIS	0	0.058	0.031	19.579	0.025	0.025	0.000	0.000	0.000	0.000
135	A	319	ALA	0	0.012	0.019	21.242	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	320	LEU	0	0.008	0.016	24.412	0.014	0.014	0.000	0.000	0.000	0.000
137	A	321	ASN	0	0.048	0.007	26.253	0.017	0.017	0.000	0.000	0.000	0.000
138	A	322	SER	0	0.014	-0.011	27.643	0.002	0.002	0.000	0.000	0.000	0.000
139	A	323	ARG	1	0.860	0.921	27.015	0.006	0.006	0.000	0.000	0.000	0.000
140	A	324	SER	0	-0.065	-0.025	22.946	0.017	0.017	0.000	0.000	0.000	0.000
141	A	325	VAL	0	-0.001	-0.003	23.374	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	326	MET	0	-0.049	-0.008	21.655	0.018	0.018	0.000	0.000	0.000	0.000
143	A	327	ILE	0	0.002	0.004	24.533	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	328	ASP	-1	-0.808	-0.920	22.426	0.113	0.113	0.000	0.000	0.000	0.000
145	A	329	GLU	-1	-0.929	-0.975	25.618	0.114	0.114	0.000	0.000	0.000	0.000
146	A	330	ASP	-1	-0.884	-0.924	27.046	0.007	0.007	0.000	0.000	0.000	0.000
147	A	331	MET	0	-0.040	-0.023	29.195	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	332	THR	0	-0.050	-0.032	24.811	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	333	ALA	0	-0.022	-0.006	26.291	0.014	0.014	0.000	0.000	0.000	0.000
150	A	334	ARG	1	0.805	0.887	17.703	-0.047	-0.047	0.000	0.000	0.000	0.000
151	A	335	ILE	0	-0.027	-0.016	21.065	0.015	0.015	0.000	0.000	0.000	0.000
152	A	336	SER	0	0.000	-0.016	19.352	0.010	0.010	0.000	0.000	0.000	0.000
153	A	337	MET	0	-0.006	0.000	14.753	-0.058	-0.058	0.000	0.000	0.000	0.000
154	A	338	ALA	0	0.027	0.007	15.512	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	339	ASP	-1	-0.871	-0.911	16.435	0.016	0.016	0.000	0.000	0.000	0.000
156	A	340	VAL	0	-0.024	0.007	16.482	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	341	LYS	1	0.840	0.933	17.940	0.153	0.153	0.000	0.000	0.000	0.000
158	A	342	PHE	0	0.072	0.004	12.285	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	343	SER	0	-0.083	-0.077	16.492	0.054	0.054	0.000	0.000	0.000	0.000
160	A	344	PHE	0	-0.013	-0.010	14.786	0.034	0.034	0.000	0.000	0.000	0.000
161	A	345	GLN	0	0.002	0.002	19.135	0.022	0.022	0.000	0.000	0.000	0.000
162	A	346	SER	0	-0.037	-0.024	21.670	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	347	PRO	0	0.064	0.035	24.304	0.005	0.005	0.000	0.000	0.000	0.000
164	A	348	GLY	0	0.021	0.014	25.923	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	349	ARG	1	0.930	0.959	27.176	0.056	0.056	0.000	0.000	0.000	0.000
166	A	350	MET	0	0.002	0.001	28.128	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	351	TYR	0	0.021	0.005	28.074	0.005	0.005	0.000	0.000	0.000	0.000
168	A	352	ALA	0	0.042	0.025	29.138	0.010	0.010	0.000	0.000	0.000	0.000
169	A	353	PRO	0	0.003	-0.004	31.091	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	354	ALA	0	0.035	0.039	33.293	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	355	TRP	0	0.011	-0.016	31.049	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	356	VAL	0	-0.054	-0.006	29.822	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	357	ALA	0	0.028	0.017	32.190	0.006	0.006	0.000	0.000	0.000	0.000
174	A	358	PRO	0	0.072	0.027	34.185	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	359	GLU	-1	-0.765	-0.875	33.631	-0.151	-0.151	0.000	0.000	0.000	0.000
176	A	360	ALA	0	-0.026	-0.018	30.456	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	361	LEU	0	-0.048	-0.014	31.806	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	362	GLN	0	-0.068	-0.027	34.305	0.007	0.007	0.000	0.000	0.000	0.000
179	A	363	LYS	1	0.859	0.938	33.624	0.169	0.169	0.000	0.000	0.000	0.000
180	A	364	LYS	1	0.871	0.927	27.748	0.213	0.213	0.000	0.000	0.000	0.000
181	A	365	PRO	0	0.034	0.008	25.684	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	366	GLU	-1	-0.849	-0.920	25.636	-0.259	-0.259	0.000	0.000	0.000	0.000
183	A	367	ASP	-1	-0.896	-0.926	27.711	-0.202	-0.202	0.000	0.000	0.000	0.000
184	A	368	THR	0	-0.070	-0.035	29.202	0.019	0.019	0.000	0.000	0.000	0.000
185	A	369	ASN	0	0.019	0.007	29.120	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	370	ARG	1	1.013	0.986	20.780	0.399	0.399	0.000	0.000	0.000	0.000
187	A	371	ARG	1	0.855	0.936	22.337	0.425	0.425	0.000	0.000	0.000	0.000
188	A	372	SER	0	0.010	-0.028	27.710	0.016	0.016	0.000	0.000	0.000	0.000
189	A	373	ALA	0	0.026	0.015	29.181	0.015	0.015	0.000	0.000	0.000	0.000
190	A	374	ASP	-1	-0.807	-0.897	25.414	-0.232	-0.232	0.000	0.000	0.000	0.000
191	A	375	MET	0	-0.066	-0.019	28.879	0.018	0.018	0.000	0.000	0.000	0.000
192	A	376	TRP	0	0.015	0.011	31.867	0.010	0.010	0.000	0.000	0.000	0.000
193	A	377	SER	0	-0.020	-0.026	29.729	0.006	0.006	0.000	0.000	0.000	0.000
194	A	378	PHE	0	-0.002	-0.009	30.391	0.011	0.011	0.000	0.000	0.000	0.000
195	A	379	ALA	0	-0.009	-0.003	32.252	0.011	0.011	0.000	0.000	0.000	0.000
196	A	380	VAL	0	0.022	0.009	34.342	0.009	0.009	0.000	0.000	0.000	0.000
197	A	381	LEU	0	-0.010	-0.001	29.569	0.009	0.009	0.000	0.000	0.000	0.000
198	A	382	LEU	0	-0.048	-0.021	34.233	0.008	0.008	0.000	0.000	0.000	0.000
199	A	383	TRP	0	-0.013	-0.033	37.034	0.005	0.005	0.000	0.000	0.000	0.000
200	A	384	GLU	-1	-0.702	-0.794	33.973	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	385	LEU	0	-0.043	-0.024	33.966	0.007	0.007	0.000	0.000	0.000	0.000
202	A	386	VAL	0	-0.085	-0.032	37.943	0.004	0.004	0.000	0.000	0.000	0.000
203	A	387	THR	0	0.002	-0.017	41.293	0.003	0.003	0.000	0.000	0.000	0.000
204	A	388	ARG	1	0.733	0.865	39.114	0.026	0.026	0.000	0.000	0.000	0.000
205	A	389	GLU	-1	-0.863	-0.920	40.393	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	390	VAL	0	-0.022	-0.017	36.271	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	391	PRO	0	-0.031	-0.022	36.175	0.000	0.000	0.000	0.000	0.000	0.000
208	A	392	PHE	0	0.005	-0.019	38.471	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	393	ALA	0	0.022	0.020	39.814	0.001	0.001	0.000	0.000	0.000	0.000
210	A	394	ASP	-1	-0.932	-0.958	40.853	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	395	LEU	0	-0.051	-0.016	41.564	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	396	SER	0	-0.032	-0.050	39.464	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	397	ASN	0	0.035	-0.022	33.294	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	398	MET	0	-0.033	-0.018	36.847	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	399	GLU	-1	-0.800	-0.866	38.564	-0.036	-0.036	0.000	0.000	0.000	0.000
216	A	400	ILE	0	0.003	0.017	37.261	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	401	GLY	0	0.007	-0.002	37.016	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	402	MET	0	-0.009	-0.007	37.782	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	403	LYS	1	0.876	0.926	40.941	0.045	0.045	0.000	0.000	0.000	0.000
220	A	404	VAL	0	-0.022	0.004	38.053	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	405	ALA	0	-0.048	-0.026	38.472	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	406	LEU	0	-0.035	-0.028	40.329	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	407	GLU	-1	-0.844	-0.902	43.821	-0.049	-0.049	0.000	0.000	0.000	0.000
224	A	408	GLY	0	-0.018	0.010	44.158	0.002	0.002	0.000	0.000	0.000	0.000
225	A	409	LEU	0	-0.023	-0.003	42.317	0.001	0.001	0.000	0.000	0.000	0.000
226	A	410	ARG	1	0.749	0.812	41.536	0.081	0.081	0.000	0.000	0.000	0.000
227	A	411	PRO	0	0.030	0.017	39.813	0.004	0.004	0.000	0.000	0.000	0.000
228	A	412	THR	0	0.006	0.012	42.895	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	413	ILE	0	-0.022	-0.008	44.684	0.001	0.001	0.000	0.000	0.000	0.000
230	A	414	PRO	0	0.033	0.019	44.069	0.002	0.002	0.000	0.000	0.000	0.000
231	A	415	PRO	0	0.017	0.014	47.215	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	416	GLY	0	-0.008	-0.005	49.863	0.001	0.001	0.000	0.000	0.000	0.000
233	A	417	ILE	0	0.030	0.031	45.019	0.000	0.000	0.000	0.000	0.000	0.000
234	A	418	SER	0	0.023	0.002	45.901	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	419	PRO	0	0.077	0.013	47.212	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	420	HIS	0	-0.016	-0.011	41.241	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	421	VAL	0	0.072	0.035	41.647	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	422	SER	0	0.046	0.035	42.781	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	423	LYS	1	0.907	0.945	43.999	0.087	0.087	0.000	0.000	0.000	0.000
240	A	424	LEU	0	0.049	0.026	37.177	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	425	MET	0	0.042	0.038	39.655	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	426	LYS	1	0.900	0.939	40.416	0.069	0.069	0.000	0.000	0.000	0.000
243	A	427	ILE	0	-0.050	-0.024	38.716	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	428	CYS	0	-0.048	-0.032	35.987	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	429	MET	0	0.000	0.013	36.720	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	430	ASN	0	0.008	0.012	39.130	0.007	0.007	0.000	0.000	0.000	0.000
247	A	431	GLU	-1	-0.724	-0.834	39.215	-0.102	-0.102	0.000	0.000	0.000	0.000
248	A	432	ASP	-1	-0.814	-0.887	39.750	-0.144	-0.144	0.000	0.000	0.000	0.000
249	A	433	PRO	0	0.054	0.016	34.685	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	434	ALA	0	-0.055	-0.009	35.683	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	435	LYS	1	0.797	0.885	37.018	0.136	0.136	0.000	0.000	0.000	0.000
252	A	436	ARG	1	0.725	0.861	33.915	0.154	0.154	0.000	0.000	0.000	0.000
253	A	437	PRO	0	-0.007	0.008	34.919	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	438	LYS	1	0.884	0.912	28.451	0.257	0.257	0.000	0.000	0.000	0.000
255	A	439	PHE	0	0.073	0.011	27.611	0.012	0.012	0.000	0.000	0.000	0.000
256	A	440	ASP	-1	-0.805	-0.888	27.825	-0.247	-0.247	0.000	0.000	0.000	0.000
257	A	441	MET	0	-0.046	-0.007	29.639	0.008	0.008	0.000	0.000	0.000	0.000
258	A	442	ILE	0	-0.005	-0.014	31.725	0.012	0.012	0.000	0.000	0.000	0.000
259	A	443	VAL	0	0.045	0.037	28.612	0.011	0.011	0.000	0.000	0.000	0.000
260	A	444	PRO	0	0.034	0.023	32.069	0.013	0.013	0.000	0.000	0.000	0.000
261	A	445	ILE	0	-0.044	-0.021	34.915	0.011	0.011	0.000	0.000	0.000	0.000
262	A	446	LEU	0	0.038	-0.006	33.009	0.009	0.009	0.000	0.000	0.000	0.000
263	A	447	GLU	-1	-0.860	-0.914	31.586	-0.137	-0.137	0.000	0.000	0.000	0.000
264	A	448	LYS	1	0.830	0.904	35.608	0.124	0.124	0.000	0.000	0.000	0.000
265	A	449	MET	0	-0.066	-0.009	38.596	0.003	0.003	0.000	0.000	0.000	0.000
266	A	450	GLN	0	-0.030	-0.009	33.926	0.007	0.007	0.000	0.000	0.000	0.000
267	A	451	ASP	-1	-0.935	-0.944	38.375	-0.044	-0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:185:HIS)