FMO DATABASE

FMODB ID: V51G1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3741708.954692
FMO2-HF: Nuclear repulsion	3633165.091274
FMO2-HF: Total energy	-108543.863419
FMO2-MP2: Total energy	-108853.88459

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.
-3.764	-1.14	0.012	-1.192	-1.443	0.001

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 : 0.007 / q_NPA : -0.018

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	-0.014	0.005	3.012	-1.735	0.778	0.013	-1.189	-1.337	0.001
4	A	188	ILE	0	-0.022	-0.008	4.800	0.786	0.897	-0.001	-0.003	-0.106	0.000
5	A	189	ASP	-1	-0.861	-0.930	7.601	0.642	0.642	0.000	0.000	0.000	0.000
6	A	190	PHE	0	0.063	-0.014	10.491	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	191	LYS	1	0.941	0.963	13.462	-0.669	-0.669	0.000	0.000	0.000	0.000
8	A	192	GLN	0	0.005	0.010	11.378	0.048	0.048	0.000	0.000	0.000	0.000
9	A	193	LEU	0	-0.057	-0.012	12.884	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	194	ASN	0	0.016	0.018	16.121	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	195	PHE	0	0.013	-0.003	17.727	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	196	LEU	0	-0.071	-0.027	21.434	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	197	THR	0	0.009	-0.004	24.376	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	198	LYS	1	0.837	0.924	24.951	-0.085	-0.085	0.000	0.000	0.000	0.000
15	A	199	LEU	0	-0.034	-0.015	23.629	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	200	ASN	0	0.008	-0.015	25.487	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	201	GLU	-1	-0.841	-0.906	25.994	0.072	0.072	0.000	0.000	0.000	0.000
18	A	202	ASN	0	0.018	0.006	26.101	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	203	HIS	0	0.022	0.003	26.294	0.009	0.009	0.000	0.000	0.000	0.000
20	A	204	SER	0	-0.099	-0.040	22.567	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	205	GLY	0	0.019	0.013	22.105	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	206	GLU	-1	-0.848	-0.903	21.993	0.108	0.108	0.000	0.000	0.000	0.000
23	A	207	LEU	0	-0.004	0.011	20.109	0.005	0.005	0.000	0.000	0.000	0.000
24	A	208	TRP	0	-0.004	-0.017	20.655	0.005	0.005	0.000	0.000	0.000	0.000
25	A	209	LYS	1	0.995	1.011	20.855	-0.195	-0.195	0.000	0.000	0.000	0.000
26	A	210	GLY	0	0.029	-0.008	19.661	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	211	ARG	1	0.879	0.937	18.688	-0.390	-0.390	0.000	0.000	0.000	0.000
28	A	212	TRP	0	0.024	0.001	8.907	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	213	GLN	0	-0.024	-0.016	10.196	0.046	0.046	0.000	0.000	0.000	0.000
30	A	214	GLY	0	-0.003	0.002	14.960	0.004	0.004	0.000	0.000	0.000	0.000
31	A	215	ASN	0	-0.020	0.008	13.819	-0.123	-0.123	0.000	0.000	0.000	0.000
32	A	216	ASP	-1	-0.860	-0.922	17.452	0.304	0.304	0.000	0.000	0.000	0.000
33	A	217	ILE	0	-0.019	-0.015	14.747	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	218	VAL	0	0.001	-0.011	17.633	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	219	VAL	0	-0.020	-0.010	15.674	0.029	0.029	0.000	0.000	0.000	0.000
36	A	220	LYS	1	0.929	0.969	16.433	0.046	0.046	0.000	0.000	0.000	0.000
37	A	221	VAL	0	0.002	0.001	16.561	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	222	LEU	0	-0.008	-0.012	15.468	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	223	LYS	1	0.903	0.953	19.034	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	224	VAL	0	-0.037	-0.022	18.762	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	225	ARG	1	0.963	0.990	22.051	0.096	0.096	0.000	0.000	0.000	0.000
42	A	226	ASP	-1	-0.897	-0.953	23.832	-0.102	-0.102	0.000	0.000	0.000	0.000
43	A	227	TRP	0	0.014	0.000	14.421	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	228	SER	0	0.038	0.011	19.054	0.003	0.003	0.000	0.000	0.000	0.000
45	A	229	THR	0	0.092	0.025	15.484	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	230	ARG	1	0.951	0.988	15.474	0.275	0.275	0.000	0.000	0.000	0.000
47	A	231	LYS	1	0.891	0.954	15.958	0.120	0.120	0.000	0.000	0.000	0.000
48	A	232	SER	0	-0.004	-0.015	13.132	-0.080	-0.080	0.000	0.000	0.000	0.000
49	A	233	ARG	1	0.857	0.922	11.386	0.607	0.607	0.000	0.000	0.000	0.000
50	A	234	ASP	-1	-0.818	-0.909	11.178	-0.766	-0.766	0.000	0.000	0.000	0.000
51	A	235	PHE	0	-0.042	-0.025	11.132	-0.115	-0.115	0.000	0.000	0.000	0.000
52	A	236	ASN	0	0.016	-0.005	7.181	0.115	0.115	0.000	0.000	0.000	0.000
53	A	237	GLU	-1	-0.916	-0.954	6.959	-2.645	-2.645	0.000	0.000	0.000	0.000
54	A	238	GLU	-1	-0.825	-0.879	9.292	-0.666	-0.666	0.000	0.000	0.000	0.000
55	A	239	CYS	0	-0.002	-0.008	7.776	0.105	0.105	0.000	0.000	0.000	0.000
56	A	240	PRO	0	-0.021	-0.003	4.868	0.348	0.348	0.000	0.000	0.000	0.000
57	A	241	ARG	1	0.883	0.933	6.986	1.207	1.207	0.000	0.000	0.000	0.000
58	A	242	LEU	0	-0.003	0.004	10.105	0.089	0.089	0.000	0.000	0.000	0.000
59	A	243	ARG	1	0.856	0.954	5.287	-1.057	-1.057	0.000	0.000	0.000	0.000
60	A	244	ILE	0	-0.010	-0.009	9.767	-0.170	-0.170	0.000	0.000	0.000	0.000
61	A	245	PHE	0	0.006	-0.015	8.687	0.158	0.158	0.000	0.000	0.000	0.000
62	A	246	SER	0	-0.011	0.001	12.794	0.009	0.009	0.000	0.000	0.000	0.000
63	A	247	HIS	0	0.037	0.024	15.104	0.004	0.004	0.000	0.000	0.000	0.000
64	A	248	PRO	0	0.046	0.038	18.486	0.026	0.026	0.000	0.000	0.000	0.000
65	A	249	ASN	0	-0.005	-0.014	20.829	0.016	0.016	0.000	0.000	0.000	0.000
66	A	250	VAL	0	0.001	0.003	16.789	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	251	LEU	0	-0.003	0.008	17.426	0.026	0.026	0.000	0.000	0.000	0.000
68	A	252	PRO	0	-0.040	-0.005	12.350	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	253	VAL	0	0.015	0.008	9.881	0.075	0.075	0.000	0.000	0.000	0.000
70	A	254	LEU	0	-0.001	-0.015	10.377	0.066	0.066	0.000	0.000	0.000	0.000
71	A	255	GLY	0	-0.010	-0.024	7.306	0.557	0.557	0.000	0.000	0.000	0.000
72	A	256	ALA	0	0.014	0.014	7.034	-0.235	-0.235	0.000	0.000	0.000	0.000
73	A	257	CYS	0	-0.063	-0.009	7.615	0.105	0.105	0.000	0.000	0.000	0.000
74	A	258	GLN	0	0.056	0.019	5.665	-0.719	-0.719	0.000	0.000	0.000	0.000
75	A	259	SER	0	-0.042	0.017	10.051	0.139	0.139	0.000	0.000	0.000	0.000
76	A	260	PRO	0	0.043	0.043	13.698	-0.074	-0.074	0.000	0.000	0.000	0.000
77	A	261	PRO	0	0.018	-0.022	10.971	-0.078	-0.078	0.000	0.000	0.000	0.000
78	A	262	ALA	0	-0.003	-0.006	13.096	0.026	0.026	0.000	0.000	0.000	0.000
79	A	263	PRO	0	0.015	0.011	14.914	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	264	HIS	0	0.037	0.006	16.884	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	265	PRO	0	-0.005	0.032	13.653	0.042	0.042	0.000	0.000	0.000	0.000
82	A	266	THR	0	-0.026	-0.025	12.950	0.012	0.012	0.000	0.000	0.000	0.000
83	A	267	LEU	0	-0.018	0.000	11.577	0.001	0.001	0.000	0.000	0.000	0.000
84	A	268	ILE	0	0.026	0.022	11.402	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	269	THR	0	0.017	0.002	12.572	0.003	0.003	0.000	0.000	0.000	0.000
86	A	270	HIS	0	0.072	0.030	15.095	0.022	0.022	0.000	0.000	0.000	0.000
87	A	271	TRP	0	-0.014	-0.013	17.458	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	272	MET	0	0.025	0.023	20.878	0.007	0.007	0.000	0.000	0.000	0.000
89	A	273	PRO	0	-0.017	-0.001	23.498	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	274	TYR	0	-0.021	-0.015	26.942	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	275	GLY	0	0.012	0.031	26.140	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	276	SER	0	-0.003	-0.025	26.512	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	277	LEU	0	0.023	0.001	27.381	0.005	0.005	0.000	0.000	0.000	0.000
94	A	278	TYR	0	-0.061	-0.031	29.790	0.001	0.001	0.000	0.000	0.000	0.000
95	A	279	ASN	0	-0.003	-0.013	28.937	0.007	0.007	0.000	0.000	0.000	0.000
96	A	280	VAL	0	0.007	0.014	30.674	0.003	0.003	0.000	0.000	0.000	0.000
97	A	281	LEU	0	-0.088	-0.051	33.291	0.000	0.000	0.000	0.000	0.000	0.000
98	A	282	HIS	0	-0.054	-0.049	34.555	0.005	0.005	0.000	0.000	0.000	0.000
99	A	283	GLU	-1	-0.933	-0.974	33.426	0.001	0.001	0.000	0.000	0.000	0.000
100	A	284	GLY	0	0.005	0.021	36.132	0.008	0.008	0.000	0.000	0.000	0.000
101	A	285	THR	0	-0.011	-0.019	37.077	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	286	ASN	0	-0.056	-0.020	36.508	0.000	0.000	0.000	0.000	0.000	0.000
103	A	287	PHE	0	-0.016	-0.008	34.638	0.000	0.000	0.000	0.000	0.000	0.000
104	A	288	VAL	0	0.046	0.034	39.260	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	289	VAL	0	-0.011	-0.002	35.282	0.000	0.000	0.000	0.000	0.000	0.000
106	A	290	ASP	-1	-0.760	-0.873	38.664	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	291	GLN	0	0.031	-0.008	39.403	0.000	0.000	0.000	0.000	0.000	0.000
108	A	292	SER	0	0.001	0.013	39.463	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	293	GLN	0	0.051	0.019	32.744	0.000	0.000	0.000	0.000	0.000	0.000
110	A	294	ALA	0	-0.016	-0.005	34.891	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	295	VAL	0	-0.016	-0.013	35.317	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	296	LYS	1	0.893	0.948	29.414	0.057	0.057	0.000	0.000	0.000	0.000
113	A	297	PHE	0	0.027	0.000	30.849	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	298	ALA	0	0.003	0.004	30.487	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	299	LEU	0	-0.020	-0.010	30.552	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	300	ASP	-1	-0.780	-0.878	27.157	-0.099	-0.099	0.000	0.000	0.000	0.000
117	A	301	MET	0	-0.025	-0.012	26.363	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	302	ALA	0	-0.007	0.000	26.465	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	303	ARG	1	0.887	0.929	25.455	0.113	0.113	0.000	0.000	0.000	0.000
120	A	304	GLY	0	0.038	0.026	22.374	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	305	MET	0	-0.028	-0.009	21.946	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	306	ALA	0	-0.007	-0.007	23.686	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	307	PHE	0	0.011	0.009	15.592	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	308	LEU	0	0.030	0.022	17.576	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	309	HIS	0	-0.126	-0.075	19.659	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	310	THR	0	-0.059	-0.047	19.468	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	311	LEU	0	-0.050	-0.011	14.803	-0.061	-0.061	0.000	0.000	0.000	0.000
128	A	312	GLU	-1	-0.932	-0.933	16.457	-0.564	-0.564	0.000	0.000	0.000	0.000
129	A	313	PRO	0	0.016	-0.009	14.962	-0.109	-0.109	0.000	0.000	0.000	0.000
130	A	314	LEU	0	0.016	0.001	16.847	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	315	ILE	0	-0.003	-0.002	14.398	-0.057	-0.057	0.000	0.000	0.000	0.000
132	A	316	PRO	0	-0.055	-0.030	15.678	0.076	0.076	0.000	0.000	0.000	0.000
133	A	317	ARG	1	0.881	0.928	16.408	0.496	0.496	0.000	0.000	0.000	0.000
134	A	318	HIS	0	0.056	0.028	19.512	0.021	0.021	0.000	0.000	0.000	0.000
135	A	319	ALA	0	0.020	0.025	21.214	0.001	0.001	0.000	0.000	0.000	0.000
136	A	320	LEU	0	0.015	0.015	24.345	0.011	0.011	0.000	0.000	0.000	0.000
137	A	321	ASN	0	0.048	0.002	26.288	0.015	0.015	0.000	0.000	0.000	0.000
138	A	322	SER	0	0.025	-0.012	27.543	0.000	0.000	0.000	0.000	0.000	0.000
139	A	323	ARG	1	0.942	0.967	26.878	0.049	0.049	0.000	0.000	0.000	0.000
140	A	324	SER	0	-0.046	-0.009	22.784	0.015	0.015	0.000	0.000	0.000	0.000
141	A	325	VAL	0	0.001	0.001	23.291	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	326	MET	0	-0.056	-0.013	21.773	0.020	0.020	0.000	0.000	0.000	0.000
143	A	327	ILE	0	0.009	0.007	24.605	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	328	ASP	-1	-0.822	-0.929	22.840	0.095	0.095	0.000	0.000	0.000	0.000
145	A	329	GLU	-1	-0.962	-0.993	25.190	0.109	0.109	0.000	0.000	0.000	0.000
146	A	330	ASP	-1	-0.879	-0.922	27.173	0.010	0.010	0.000	0.000	0.000	0.000
147	A	331	MET	0	-0.048	-0.027	29.530	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	332	THR	0	-0.043	-0.025	24.945	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	333	ALA	0	-0.029	-0.011	26.507	0.011	0.011	0.000	0.000	0.000	0.000
150	A	334	ARG	1	0.823	0.899	17.869	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	335	ILE	0	-0.028	-0.015	20.923	0.011	0.011	0.000	0.000	0.000	0.000
152	A	336	SER	0	0.004	0.001	19.426	0.005	0.005	0.000	0.000	0.000	0.000
153	A	337	MET	0	-0.001	0.002	14.703	-0.064	-0.064	0.000	0.000	0.000	0.000
154	A	338	ALA	0	0.021	0.005	15.436	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	339	ASP	-1	-0.920	-0.971	16.389	-0.064	-0.064	0.000	0.000	0.000	0.000
156	A	340	VAL	0	-0.033	0.001	16.425	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	341	LYS	1	0.859	0.941	17.856	0.204	0.204	0.000	0.000	0.000	0.000
158	A	342	PHE	0	0.041	-0.017	12.330	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	343	SER	0	-0.095	-0.091	16.538	0.070	0.070	0.000	0.000	0.000	0.000
160	A	344	PHE	0	-0.002	-0.004	14.766	0.051	0.051	0.000	0.000	0.000	0.000
161	A	345	GLN	0	0.001	0.017	19.055	0.024	0.024	0.000	0.000	0.000	0.000
162	A	346	SER	0	-0.081	-0.064	21.610	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	347	PRO	0	0.084	0.064	24.461	0.007	0.007	0.000	0.000	0.000	0.000
164	A	348	GLY	0	0.008	0.004	25.902	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	349	ARG	1	0.937	0.968	26.578	0.112	0.112	0.000	0.000	0.000	0.000
166	A	350	MET	0	0.011	0.004	28.064	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	351	TYR	0	0.016	-0.002	27.898	0.006	0.006	0.000	0.000	0.000	0.000
168	A	352	ALA	0	0.029	0.023	29.071	0.011	0.011	0.000	0.000	0.000	0.000
169	A	353	PRO	0	0.004	-0.003	31.004	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	354	ALA	0	0.033	0.037	33.229	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	355	TRP	0	0.004	-0.012	30.978	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	356	VAL	0	-0.055	-0.016	29.733	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	357	ALA	0	0.027	0.023	32.127	0.008	0.008	0.000	0.000	0.000	0.000
174	A	358	PRO	0	0.075	0.027	34.067	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	359	GLU	-1	-0.776	-0.892	33.295	-0.178	-0.178	0.000	0.000	0.000	0.000
176	A	360	ALA	0	-0.009	-0.006	30.349	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	361	LEU	0	-0.057	-0.019	31.807	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	362	GLN	0	-0.075	-0.037	34.296	0.007	0.007	0.000	0.000	0.000	0.000
179	A	363	LYS	1	0.922	0.974	33.219	0.176	0.176	0.000	0.000	0.000	0.000
180	A	364	LYS	1	0.965	0.986	28.921	0.214	0.214	0.000	0.000	0.000	0.000
181	A	365	PRO	0	0.017	0.003	25.386	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	366	GLU	-1	-0.920	-0.971	25.240	-0.311	-0.311	0.000	0.000	0.000	0.000
183	A	367	ASP	-1	-0.904	-0.930	27.349	-0.239	-0.239	0.000	0.000	0.000	0.000
184	A	368	THR	0	-0.107	-0.050	28.701	0.019	0.019	0.000	0.000	0.000	0.000
185	A	369	ASN	0	0.009	-0.004	28.789	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	370	ARG	1	1.022	0.990	20.587	0.450	0.450	0.000	0.000	0.000	0.000
187	A	371	ARG	1	0.878	0.949	22.246	0.437	0.437	0.000	0.000	0.000	0.000
188	A	372	SER	0	-0.009	-0.058	27.436	0.017	0.017	0.000	0.000	0.000	0.000
189	A	373	ALA	0	0.033	0.022	28.819	0.016	0.016	0.000	0.000	0.000	0.000
190	A	374	ASP	-1	-0.806	-0.897	25.073	-0.276	-0.276	0.000	0.000	0.000	0.000
191	A	375	MET	0	-0.070	-0.019	28.596	0.020	0.020	0.000	0.000	0.000	0.000
192	A	376	TRP	0	0.024	0.013	31.610	0.012	0.012	0.000	0.000	0.000	0.000
193	A	377	SER	0	-0.019	-0.022	29.655	0.006	0.006	0.000	0.000	0.000	0.000
194	A	378	PHE	0	-0.001	-0.006	30.209	0.011	0.011	0.000	0.000	0.000	0.000
195	A	379	ALA	0	0.001	-0.001	32.121	0.012	0.012	0.000	0.000	0.000	0.000
196	A	380	VAL	0	0.018	0.009	34.287	0.011	0.011	0.000	0.000	0.000	0.000
197	A	381	LEU	0	-0.018	-0.004	29.437	0.009	0.009	0.000	0.000	0.000	0.000
198	A	382	LEU	0	-0.049	-0.024	34.154	0.010	0.010	0.000	0.000	0.000	0.000
199	A	383	TRP	0	-0.011	-0.029	36.962	0.006	0.006	0.000	0.000	0.000	0.000
200	A	384	GLU	-1	-0.698	-0.796	33.982	-0.067	-0.067	0.000	0.000	0.000	0.000
201	A	385	LEU	0	-0.041	-0.025	33.986	0.008	0.008	0.000	0.000	0.000	0.000
202	A	386	VAL	0	-0.086	-0.030	37.948	0.006	0.006	0.000	0.000	0.000	0.000
203	A	387	THR	0	0.028	-0.007	41.226	0.004	0.004	0.000	0.000	0.000	0.000
204	A	388	ARG	1	0.725	0.868	39.069	0.041	0.041	0.000	0.000	0.000	0.000
205	A	389	GLU	-1	-0.878	-0.923	40.377	-0.039	-0.039	0.000	0.000	0.000	0.000
206	A	390	VAL	0	-0.016	-0.014	36.119	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	391	PRO	0	-0.031	-0.022	36.125	0.001	0.001	0.000	0.000	0.000	0.000
208	A	392	PHE	0	0.007	-0.023	38.373	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	393	ALA	0	0.019	0.015	39.702	0.000	0.000	0.000	0.000	0.000	0.000
210	A	394	ASP	-1	-0.918	-0.948	40.736	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	395	LEU	0	-0.055	-0.019	41.368	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	396	SER	0	-0.040	-0.039	39.365	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	397	ASN	0	0.037	-0.025	33.202	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	398	MET	0	-0.032	-0.016	36.759	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	399	GLU	-1	-0.806	-0.883	38.500	-0.056	-0.056	0.000	0.000	0.000	0.000
216	A	400	ILE	0	0.002	0.019	37.217	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	401	GLY	0	0.006	-0.003	36.969	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	402	MET	0	-0.009	-0.008	37.734	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	403	LYS	1	1.006	1.004	40.894	0.063	0.063	0.000	0.000	0.000	0.000
220	A	404	VAL	0	-0.015	0.008	38.127	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	405	ALA	0	-0.045	-0.030	38.427	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	406	LEU	0	-0.044	-0.031	40.315	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	407	GLU	-1	-0.940	-0.966	43.809	-0.068	-0.068	0.000	0.000	0.000	0.000
224	A	408	GLY	0	-0.042	0.002	44.145	0.003	0.003	0.000	0.000	0.000	0.000
225	A	409	LEU	0	-0.012	0.000	42.094	0.002	0.002	0.000	0.000	0.000	0.000
226	A	410	ARG	1	0.757	0.841	41.513	0.099	0.099	0.000	0.000	0.000	0.000
227	A	411	PRO	0	0.023	0.015	39.659	0.005	0.005	0.000	0.000	0.000	0.000
228	A	412	THR	0	-0.010	0.006	42.831	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	413	ILE	0	-0.012	-0.004	44.329	0.001	0.001	0.000	0.000	0.000	0.000
230	A	414	PRO	0	0.036	0.021	44.033	0.003	0.003	0.000	0.000	0.000	0.000
231	A	415	PRO	0	0.020	0.016	47.136	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	416	GLY	0	-0.007	-0.005	49.775	0.001	0.001	0.000	0.000	0.000	0.000
233	A	417	ILE	0	0.034	0.029	44.624	0.001	0.001	0.000	0.000	0.000	0.000
234	A	418	SER	0	0.014	0.003	45.691	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	419	PRO	0	0.091	0.014	47.024	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	420	HIS	0	-0.014	-0.008	41.311	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	421	VAL	0	0.065	0.036	41.435	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	422	SER	0	0.023	0.015	42.564	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	423	LYS	1	0.888	0.937	43.547	0.092	0.092	0.000	0.000	0.000	0.000
240	A	424	LEU	0	0.052	0.028	36.928	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	425	MET	0	0.038	0.031	39.392	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	426	LYS	1	0.944	0.967	40.132	0.079	0.079	0.000	0.000	0.000	0.000
243	A	427	ILE	0	-0.055	-0.023	38.307	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	428	CYS	0	-0.047	-0.032	35.685	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	429	MET	0	0.000	0.013	36.458	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	430	ASN	0	0.009	0.016	38.868	0.006	0.006	0.000	0.000	0.000	0.000
247	A	431	GLU	-1	-0.739	-0.862	38.925	-0.122	-0.122	0.000	0.000	0.000	0.000
248	A	432	ASP	-1	-0.862	-0.935	39.589	-0.161	-0.161	0.000	0.000	0.000	0.000
249	A	433	PRO	0	0.045	0.017	34.387	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	434	ALA	0	-0.049	0.010	35.407	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	435	LYS	1	0.867	0.942	36.723	0.150	0.150	0.000	0.000	0.000	0.000
252	A	436	ARG	1	0.712	0.865	33.731	0.176	0.176	0.000	0.000	0.000	0.000
253	A	437	PRO	0	-0.002	0.009	34.544	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	438	LYS	1	1.003	0.993	26.814	0.295	0.295	0.000	0.000	0.000	0.000
255	A	439	PHE	0	0.048	-0.002	27.340	0.013	0.013	0.000	0.000	0.000	0.000
256	A	440	ASP	-1	-0.908	-0.957	27.532	-0.252	-0.252	0.000	0.000	0.000	0.000
257	A	441	MET	0	-0.031	-0.003	29.408	0.011	0.011	0.000	0.000	0.000	0.000
258	A	442	ILE	0	-0.005	-0.017	31.804	0.013	0.013	0.000	0.000	0.000	0.000
259	A	443	VAL	0	0.042	0.032	28.398	0.012	0.012	0.000	0.000	0.000	0.000
260	A	444	PRO	0	0.027	0.022	31.910	0.015	0.015	0.000	0.000	0.000	0.000
261	A	445	ILE	0	-0.094	-0.048	34.778	0.012	0.012	0.000	0.000	0.000	0.000
262	A	446	LEU	0	0.037	-0.008	32.866	0.009	0.009	0.000	0.000	0.000	0.000
263	A	447	GLU	-1	-0.878	-0.924	31.742	-0.135	-0.135	0.000	0.000	0.000	0.000
264	A	448	LYS	1	0.888	0.940	35.607	0.126	0.126	0.000	0.000	0.000	0.000
265	A	449	MET	0	-0.073	-0.016	38.578	0.003	0.003	0.000	0.000	0.000	0.000
266	A	450	GLN	0	-0.009	-0.003	34.166	0.009	0.009	0.000	0.000	0.000	0.000
267	A	451	ASP	-1	-0.954	-0.954	38.448	-0.046	-0.046	0.000	0.000	0.000	0.000

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