FMO DATABASE

FMODB ID: G6K21

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3752712.41357
FMO2-HF: Nuclear repulsion	3644166.588507
FMO2-HF: Total energy	-108545.825063
FMO2-MP2: Total energy	-108855.669425

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.
-4.798	-2.164	-0.004	-1.186	-1.442	0.003

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 : 0.014 / q_NPA : -0.008

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	0.006	0.013	3.161	-2.267	0.167	-0.002	-1.179	-1.252	0.003
4	A	188	ILE	0	-0.015	-0.004	4.905	0.718	0.806	-0.001	-0.004	-0.082	0.000
5	A	189	ASP	-1	-0.787	-0.878	7.978	0.809	0.809	0.000	0.000	0.000	0.000
6	A	190	PHE	0	0.074	0.004	10.487	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	191	LYS	1	0.860	0.903	13.604	-1.100	-1.100	0.000	0.000	0.000	0.000
8	A	192	GLN	0	-0.002	0.017	10.702	0.006	0.006	0.000	0.000	0.000	0.000
9	A	193	LEU	0	-0.039	-0.008	13.104	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	194	ASN	0	0.013	0.015	16.603	-0.090	-0.090	0.000	0.000	0.000	0.000
11	A	195	PHE	0	0.002	-0.008	17.787	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	196	LEU	0	-0.036	-0.013	21.661	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	197	THR	0	0.005	-0.003	24.491	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	198	LYS	1	0.802	0.906	24.747	-0.210	-0.210	0.000	0.000	0.000	0.000
15	A	199	LEU	0	-0.039	-0.015	23.339	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	200	ASN	0	-0.002	-0.014	25.419	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	201	GLU	-1	-0.823	-0.906	25.664	0.218	0.218	0.000	0.000	0.000	0.000
18	A	202	ASN	0	0.043	0.031	25.316	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	203	HIS	0	0.046	0.019	26.699	0.011	0.011	0.000	0.000	0.000	0.000
20	A	204	SER	0	-0.090	-0.059	22.732	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	205	GLY	0	0.013	0.000	21.680	0.012	0.012	0.000	0.000	0.000	0.000
22	A	206	GLU	-1	-0.810	-0.865	21.683	0.259	0.259	0.000	0.000	0.000	0.000
23	A	207	LEU	0	-0.004	0.006	20.120	0.033	0.033	0.000	0.000	0.000	0.000
24	A	208	TRP	0	0.010	-0.012	20.828	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	209	LYS	1	0.902	0.957	21.009	-0.323	-0.323	0.000	0.000	0.000	0.000
26	A	210	GLY	0	0.034	0.001	19.891	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	211	ARG	1	0.795	0.868	19.059	-0.459	-0.459	0.000	0.000	0.000	0.000
28	A	212	TRP	0	0.007	-0.007	8.927	0.001	0.001	0.000	0.000	0.000	0.000
29	A	213	GLN	0	-0.020	-0.019	9.988	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	214	GLY	0	0.045	0.036	15.215	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	215	ASN	0	-0.016	-0.003	13.689	-0.160	-0.160	0.000	0.000	0.000	0.000
32	A	216	ASP	-1	-0.764	-0.848	17.689	0.380	0.380	0.000	0.000	0.000	0.000
33	A	217	ILE	0	-0.043	-0.016	15.246	0.009	0.009	0.000	0.000	0.000	0.000
34	A	218	VAL	0	0.028	0.011	17.830	-0.050	-0.050	0.000	0.000	0.000	0.000
35	A	219	VAL	0	-0.021	-0.016	15.680	0.082	0.082	0.000	0.000	0.000	0.000
36	A	220	LYS	1	0.849	0.915	16.200	-0.281	-0.281	0.000	0.000	0.000	0.000
37	A	221	VAL	0	-0.002	0.001	16.314	0.030	0.030	0.000	0.000	0.000	0.000
38	A	222	LEU	0	0.003	-0.001	15.812	-0.052	-0.052	0.000	0.000	0.000	0.000
39	A	223	LYS	1	0.829	0.892	18.994	-0.261	-0.261	0.000	0.000	0.000	0.000
40	A	224	VAL	0	-0.038	-0.018	18.816	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	225	ARG	1	0.929	0.965	22.175	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	226	ASP	-1	-0.814	-0.917	24.010	0.048	0.048	0.000	0.000	0.000	0.000
43	A	227	TRP	0	0.015	0.020	14.600	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	228	SER	0	0.053	0.015	19.175	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	229	THR	0	0.077	0.026	15.729	0.004	0.004	0.000	0.000	0.000	0.000
46	A	230	ARG	1	0.901	0.956	15.428	0.133	0.133	0.000	0.000	0.000	0.000
47	A	231	LYS	1	0.816	0.917	15.663	-0.077	-0.077	0.000	0.000	0.000	0.000
48	A	232	SER	0	0.000	-0.023	13.240	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	233	ARG	1	0.813	0.889	11.317	0.449	0.449	0.000	0.000	0.000	0.000
50	A	234	ASP	-1	-0.779	-0.888	11.033	-0.334	-0.334	0.000	0.000	0.000	0.000
51	A	235	PHE	0	-0.036	-0.019	11.053	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	236	ASN	0	0.032	0.007	7.331	0.188	0.188	0.000	0.000	0.000	0.000
53	A	237	GLU	-1	-0.856	-0.908	6.980	-1.184	-1.184	0.000	0.000	0.000	0.000
54	A	238	GLU	-1	-0.787	-0.877	9.024	-0.222	-0.222	0.000	0.000	0.000	0.000
55	A	239	CYS	0	-0.026	-0.013	7.925	0.057	0.057	0.000	0.000	0.000	0.000
56	A	240	PRO	0	-0.014	-0.013	4.786	0.172	0.284	-0.001	-0.003	-0.108	0.000
57	A	241	ARG	1	0.866	0.923	7.119	0.613	0.613	0.000	0.000	0.000	0.000
58	A	242	LEU	0	0.020	0.022	10.319	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	243	ARG	1	0.840	0.928	4.925	-2.166	-2.166	0.000	0.000	0.000	0.000
60	A	244	ILE	0	-0.008	-0.012	9.791	-0.157	-0.157	0.000	0.000	0.000	0.000
61	A	245	PHE	0	0.003	-0.015	8.391	0.082	0.082	0.000	0.000	0.000	0.000
62	A	246	SER	0	-0.039	-0.003	12.454	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	247	HIS	0	0.034	0.013	14.639	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	248	PRO	0	0.049	0.041	18.113	0.041	0.041	0.000	0.000	0.000	0.000
65	A	249	ASN	0	-0.040	-0.015	20.364	0.016	0.016	0.000	0.000	0.000	0.000
66	A	250	VAL	0	-0.007	-0.003	16.607	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	251	LEU	0	0.020	0.020	17.369	0.018	0.018	0.000	0.000	0.000	0.000
68	A	252	PRO	0	-0.016	0.000	12.044	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	253	VAL	0	0.018	0.017	9.354	0.059	0.059	0.000	0.000	0.000	0.000
70	A	254	LEU	0	0.012	0.004	10.028	0.171	0.171	0.000	0.000	0.000	0.000
71	A	255	GLY	0	-0.028	-0.027	7.263	0.798	0.798	0.000	0.000	0.000	0.000
72	A	256	ALA	0	0.029	0.018	6.874	-0.415	-0.415	0.000	0.000	0.000	0.000
73	A	257	CYS	0	-0.073	-0.016	7.331	0.241	0.241	0.000	0.000	0.000	0.000
74	A	258	GLN	0	0.035	0.008	6.374	-0.528	-0.528	0.000	0.000	0.000	0.000
75	A	259	SER	0	-0.050	0.002	9.755	0.071	0.071	0.000	0.000	0.000	0.000
76	A	260	PRO	0	0.039	0.034	13.562	-0.090	-0.090	0.000	0.000	0.000	0.000
77	A	261	PRO	0	0.014	-0.010	10.618	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	262	ALA	0	0.003	-0.002	12.653	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	263	PRO	0	0.005	0.009	14.469	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	264	HIS	0	0.062	0.036	16.384	-0.086	-0.086	0.000	0.000	0.000	0.000
81	A	265	PRO	0	0.000	0.028	13.573	0.076	0.076	0.000	0.000	0.000	0.000
82	A	266	THR	0	-0.015	-0.026	12.748	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	267	LEU	0	-0.036	-0.007	11.307	0.098	0.098	0.000	0.000	0.000	0.000
84	A	268	ILE	0	0.017	0.009	11.304	-0.061	-0.061	0.000	0.000	0.000	0.000
85	A	269	THR	0	0.025	-0.002	12.367	0.107	0.107	0.000	0.000	0.000	0.000
86	A	270	HIS	0	0.064	0.032	15.042	0.027	0.027	0.000	0.000	0.000	0.000
87	A	271	TRP	0	-0.012	-0.019	17.792	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	272	MET	0	0.015	0.019	21.038	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	273	PRO	0	-0.009	0.002	23.448	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	274	TYR	0	-0.017	-0.003	26.943	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	275	GLY	0	-0.020	0.007	26.001	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	276	SER	0	-0.004	-0.050	26.038	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	277	LEU	0	0.012	-0.003	27.068	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	278	TYR	0	0.011	-0.007	29.672	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	279	ASN	0	-0.034	-0.015	28.731	0.004	0.004	0.000	0.000	0.000	0.000
96	A	280	VAL	0	0.020	0.005	30.647	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	281	LEU	0	-0.082	-0.033	33.281	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	282	HIS	0	-0.034	-0.037	34.294	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	283	GLU	-1	-0.832	-0.894	32.884	0.099	0.099	0.000	0.000	0.000	0.000
100	A	284	GLY	0	0.033	0.031	36.133	0.007	0.007	0.000	0.000	0.000	0.000
101	A	285	THR	0	-0.039	-0.041	36.979	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	286	ASN	0	-0.046	-0.008	36.955	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	287	PHE	0	-0.016	-0.011	34.414	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	288	VAL	0	0.025	0.030	38.803	0.002	0.002	0.000	0.000	0.000	0.000
105	A	289	VAL	0	0.003	0.008	35.047	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	290	ASP	-1	-0.735	-0.864	38.489	0.013	0.013	0.000	0.000	0.000	0.000
107	A	291	GLN	0	0.012	-0.016	38.956	0.004	0.004	0.000	0.000	0.000	0.000
108	A	292	SER	0	-0.007	-0.001	38.897	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	293	GLN	0	0.015	0.003	31.844	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	294	ALA	0	0.006	0.006	34.280	0.000	0.000	0.000	0.000	0.000	0.000
111	A	295	VAL	0	-0.009	-0.010	34.878	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	296	LYS	1	0.822	0.906	28.240	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	297	PHE	0	0.045	0.005	30.252	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	298	ALA	0	0.006	0.006	30.121	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	299	LEU	0	-0.012	-0.014	30.334	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	300	ASP	-1	-0.731	-0.851	26.812	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	301	MET	0	-0.020	-0.004	26.138	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	302	ALA	0	-0.006	0.003	26.554	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	303	ARG	1	0.906	0.922	25.441	0.066	0.066	0.000	0.000	0.000	0.000
120	A	304	GLY	0	0.023	0.018	22.328	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	305	MET	0	-0.024	-0.004	22.272	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	306	ALA	0	-0.008	-0.005	24.229	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	307	PHE	0	0.013	0.009	16.347	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	308	LEU	0	0.021	0.006	18.189	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	309	HIS	0	-0.097	-0.060	20.496	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	310	THR	0	-0.051	-0.033	20.175	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	311	LEU	0	-0.046	-0.001	15.621	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	312	GLU	-1	-0.768	-0.868	17.711	-0.309	-0.309	0.000	0.000	0.000	0.000
129	A	313	PRO	0	-0.019	-0.017	15.622	-0.080	-0.080	0.000	0.000	0.000	0.000
130	A	314	LEU	0	0.021	0.023	17.393	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	315	ILE	0	0.016	0.013	15.282	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	316	PRO	0	-0.041	-0.016	15.982	0.031	0.031	0.000	0.000	0.000	0.000
133	A	317	ARG	1	0.782	0.850	16.385	0.160	0.160	0.000	0.000	0.000	0.000
134	A	318	HIS	0	0.064	0.032	19.932	0.040	0.040	0.000	0.000	0.000	0.000
135	A	319	ALA	0	0.013	0.004	21.198	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	320	LEU	0	0.002	0.029	24.463	0.023	0.023	0.000	0.000	0.000	0.000
137	A	321	ASN	0	0.017	0.001	25.771	0.007	0.007	0.000	0.000	0.000	0.000
138	A	322	SER	0	0.004	-0.016	27.124	0.009	0.009	0.000	0.000	0.000	0.000
139	A	323	ARG	1	0.848	0.911	26.656	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	324	SER	0	-0.072	-0.034	22.552	0.019	0.019	0.000	0.000	0.000	0.000
141	A	325	VAL	0	0.006	-0.007	22.765	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	326	MET	0	-0.035	0.002	21.502	0.007	0.007	0.000	0.000	0.000	0.000
143	A	327	ILE	0	-0.009	0.000	24.400	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	328	ASP	-1	-0.803	-0.906	21.762	0.191	0.191	0.000	0.000	0.000	0.000
145	A	329	GLU	-1	-0.922	-0.979	25.101	0.144	0.144	0.000	0.000	0.000	0.000
146	A	330	ASP	-1	-0.837	-0.889	26.519	0.049	0.049	0.000	0.000	0.000	0.000
147	A	331	MET	0	-0.033	-0.008	28.588	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	332	THR	0	-0.066	-0.055	24.628	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	333	ALA	0	-0.033	-0.008	25.999	0.019	0.019	0.000	0.000	0.000	0.000
150	A	334	ARG	1	0.807	0.873	17.308	-0.144	-0.144	0.000	0.000	0.000	0.000
151	A	335	ILE	0	-0.029	-0.009	20.875	0.020	0.020	0.000	0.000	0.000	0.000
152	A	336	SER	0	-0.019	-0.031	19.046	0.027	0.027	0.000	0.000	0.000	0.000
153	A	337	MET	0	-0.003	-0.003	14.476	-0.048	-0.048	0.000	0.000	0.000	0.000
154	A	338	ALA	0	0.002	0.004	15.166	0.005	0.005	0.000	0.000	0.000	0.000
155	A	339	ASP	-1	-0.848	-0.900	16.103	0.187	0.187	0.000	0.000	0.000	0.000
156	A	340	VAL	0	-0.005	0.015	16.476	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	341	LYS	1	0.827	0.931	17.784	0.024	0.024	0.000	0.000	0.000	0.000
158	A	342	PHE	0	0.061	0.009	12.235	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	343	SER	0	-0.067	-0.051	16.002	0.015	0.015	0.000	0.000	0.000	0.000
160	A	344	PHE	0	0.011	0.001	15.030	0.003	0.003	0.000	0.000	0.000	0.000
161	A	345	GLN	0	0.027	0.031	18.605	0.011	0.011	0.000	0.000	0.000	0.000
162	A	346	SER	0	-0.069	-0.038	21.523	0.001	0.001	0.000	0.000	0.000	0.000
163	A	347	PRO	0	0.057	0.024	23.777	0.002	0.002	0.000	0.000	0.000	0.000
164	A	348	GLY	0	0.014	0.011	25.652	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	349	ARG	1	0.895	0.946	27.072	-0.051	-0.051	0.000	0.000	0.000	0.000
166	A	350	MET	0	0.002	0.001	27.828	0.002	0.002	0.000	0.000	0.000	0.000
167	A	351	TYR	0	0.027	0.006	27.720	0.002	0.002	0.000	0.000	0.000	0.000
168	A	352	ALA	0	0.049	0.034	28.854	0.007	0.007	0.000	0.000	0.000	0.000
169	A	353	PRO	0	0.010	-0.003	30.814	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	354	ALA	0	0.037	0.033	33.178	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	355	TRP	0	0.014	-0.011	30.846	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	356	VAL	0	-0.068	-0.018	29.898	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	357	ALA	0	0.032	0.020	32.249	0.001	0.001	0.000	0.000	0.000	0.000
174	A	358	PRO	0	0.054	0.020	34.250	0.000	0.000	0.000	0.000	0.000	0.000
175	A	359	GLU	-1	-0.761	-0.861	33.582	-0.082	-0.082	0.000	0.000	0.000	0.000
176	A	360	ALA	0	-0.019	-0.016	30.463	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	361	LEU	0	-0.041	-0.013	31.744	0.003	0.003	0.000	0.000	0.000	0.000
178	A	362	GLN	0	-0.072	-0.035	34.326	0.006	0.006	0.000	0.000	0.000	0.000
179	A	363	LYS	1	0.799	0.902	33.453	0.104	0.104	0.000	0.000	0.000	0.000
180	A	364	LYS	1	0.846	0.912	27.103	0.124	0.124	0.000	0.000	0.000	0.000
181	A	365	PRO	0	0.039	0.004	25.260	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	366	GLU	-1	-0.854	-0.925	25.182	-0.156	-0.156	0.000	0.000	0.000	0.000
183	A	367	ASP	-1	-0.852	-0.904	27.335	-0.124	-0.124	0.000	0.000	0.000	0.000
184	A	368	THR	0	-0.002	0.009	29.278	0.014	0.014	0.000	0.000	0.000	0.000
185	A	369	ASN	0	0.021	0.010	29.285	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	370	ARG	1	0.945	0.959	20.856	0.244	0.244	0.000	0.000	0.000	0.000
187	A	371	ARG	1	0.821	0.895	22.842	0.303	0.303	0.000	0.000	0.000	0.000
188	A	372	SER	0	0.005	-0.024	28.064	0.013	0.013	0.000	0.000	0.000	0.000
189	A	373	ALA	0	0.007	0.004	29.095	0.012	0.012	0.000	0.000	0.000	0.000
190	A	374	ASP	-1	-0.786	-0.894	25.518	-0.103	-0.103	0.000	0.000	0.000	0.000
191	A	375	MET	0	-0.041	-0.007	28.812	0.015	0.015	0.000	0.000	0.000	0.000
192	A	376	TRP	0	0.010	0.013	31.989	0.006	0.006	0.000	0.000	0.000	0.000
193	A	377	SER	0	-0.015	-0.026	29.538	0.005	0.005	0.000	0.000	0.000	0.000
194	A	378	PHE	0	-0.019	-0.024	30.160	0.009	0.009	0.000	0.000	0.000	0.000
195	A	379	ALA	0	-0.007	-0.001	32.090	0.006	0.006	0.000	0.000	0.000	0.000
196	A	380	VAL	0	0.007	0.006	34.028	0.005	0.005	0.000	0.000	0.000	0.000
197	A	381	LEU	0	-0.012	-0.004	29.196	0.007	0.007	0.000	0.000	0.000	0.000
198	A	382	LEU	0	-0.048	-0.026	33.841	0.005	0.005	0.000	0.000	0.000	0.000
199	A	383	TRP	0	-0.008	-0.027	36.735	0.002	0.002	0.000	0.000	0.000	0.000
200	A	384	GLU	-1	-0.697	-0.796	33.523	0.027	0.027	0.000	0.000	0.000	0.000
201	A	385	LEU	0	-0.038	-0.027	33.436	0.005	0.005	0.000	0.000	0.000	0.000
202	A	386	VAL	0	-0.086	-0.030	37.396	0.000	0.000	0.000	0.000	0.000	0.000
203	A	387	THR	0	0.005	-0.004	41.142	0.001	0.001	0.000	0.000	0.000	0.000
204	A	388	ARG	1	0.741	0.863	38.921	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	389	GLU	-1	-0.879	-0.924	40.461	0.016	0.016	0.000	0.000	0.000	0.000
206	A	390	VAL	0	-0.012	-0.013	35.740	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	391	PRO	0	-0.035	-0.022	35.716	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	392	PHE	0	0.003	-0.018	38.030	0.001	0.001	0.000	0.000	0.000	0.000
209	A	393	ALA	0	-0.001	0.004	39.546	0.002	0.002	0.000	0.000	0.000	0.000
210	A	394	ASP	-1	-0.909	-0.947	40.461	0.016	0.016	0.000	0.000	0.000	0.000
211	A	395	LEU	0	-0.031	-0.005	41.472	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	396	SER	0	-0.038	-0.055	39.275	0.004	0.004	0.000	0.000	0.000	0.000
213	A	397	ASN	0	0.019	-0.025	33.072	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	398	MET	0	-0.031	-0.010	36.585	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	399	GLU	-1	-0.799	-0.865	38.289	0.009	0.009	0.000	0.000	0.000	0.000
216	A	400	ILE	0	0.017	0.023	37.006	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	401	GLY	0	0.002	-0.007	36.811	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	402	MET	0	-0.006	-0.008	37.438	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	403	LYS	1	0.852	0.913	40.675	0.001	0.001	0.000	0.000	0.000	0.000
220	A	404	VAL	0	-0.019	0.000	37.826	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	405	ALA	0	-0.049	-0.017	38.554	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	406	LEU	0	-0.041	-0.029	40.321	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	407	GLU	-1	-0.837	-0.897	43.940	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	408	GLY	0	-0.008	0.011	44.389	0.001	0.001	0.000	0.000	0.000	0.000
225	A	409	LEU	0	-0.018	0.004	41.986	0.000	0.000	0.000	0.000	0.000	0.000
226	A	410	ARG	1	0.747	0.807	41.408	0.034	0.034	0.000	0.000	0.000	0.000
227	A	411	PRO	0	0.029	0.014	39.368	0.003	0.003	0.000	0.000	0.000	0.000
228	A	412	THR	0	0.013	0.014	42.407	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	413	ILE	0	-0.016	-0.002	44.749	0.001	0.001	0.000	0.000	0.000	0.000
230	A	414	PRO	0	0.032	0.020	43.502	0.001	0.001	0.000	0.000	0.000	0.000
231	A	415	PRO	0	0.024	0.014	46.689	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	416	GLY	0	0.000	-0.009	49.348	0.002	0.002	0.000	0.000	0.000	0.000
233	A	417	ILE	0	-0.010	0.018	45.078	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	418	SER	0	0.044	0.017	45.742	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	419	PRO	0	0.047	0.007	47.134	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	420	HIS	0	-0.001	-0.005	41.106	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	421	VAL	0	0.070	0.035	41.706	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	422	SER	0	0.073	0.041	42.846	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	423	LYS	1	0.897	0.952	44.220	0.057	0.057	0.000	0.000	0.000	0.000
240	A	424	LEU	0	0.041	0.014	37.327	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	425	MET	0	0.033	0.038	39.578	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	426	LYS	1	0.920	0.942	40.203	0.035	0.035	0.000	0.000	0.000	0.000
243	A	427	ILE	0	-0.064	-0.027	39.141	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	428	CYS	0	-0.044	-0.031	35.989	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	429	MET	0	-0.021	-0.002	36.988	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	430	ASN	0	0.010	0.010	39.246	0.004	0.004	0.000	0.000	0.000	0.000
247	A	431	GLU	-1	-0.733	-0.832	39.321	-0.051	-0.051	0.000	0.000	0.000	0.000
248	A	432	ASP	-1	-0.774	-0.864	39.539	-0.097	-0.097	0.000	0.000	0.000	0.000
249	A	433	PRO	0	0.044	0.016	34.721	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	434	ALA	0	-0.050	-0.008	35.889	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	435	LYS	1	0.766	0.861	37.612	0.097	0.097	0.000	0.000	0.000	0.000
252	A	436	ARG	1	0.742	0.864	34.086	0.086	0.086	0.000	0.000	0.000	0.000
253	A	437	PRO	0	-0.024	0.001	35.220	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	438	LYS	1	0.871	0.903	29.204	0.186	0.186	0.000	0.000	0.000	0.000
255	A	439	PHE	0	0.073	0.021	27.992	0.006	0.006	0.000	0.000	0.000	0.000
256	A	440	ASP	-1	-0.804	-0.890	28.148	-0.176	-0.176	0.000	0.000	0.000	0.000
257	A	441	MET	0	-0.034	-0.002	29.982	0.001	0.001	0.000	0.000	0.000	0.000
258	A	442	ILE	0	0.009	-0.006	31.998	0.008	0.008	0.000	0.000	0.000	0.000
259	A	443	VAL	0	0.016	0.024	28.648	0.009	0.009	0.000	0.000	0.000	0.000
260	A	444	PRO	0	-0.001	0.012	32.070	0.009	0.009	0.000	0.000	0.000	0.000
261	A	445	ILE	0	0.001	-0.002	34.765	0.007	0.007	0.000	0.000	0.000	0.000
262	A	446	LEU	0	0.039	-0.001	32.964	0.006	0.006	0.000	0.000	0.000	0.000
263	A	447	GLU	-1	-0.855	-0.922	31.819	-0.096	-0.096	0.000	0.000	0.000	0.000
264	A	448	LYS	1	0.790	0.902	35.361	0.090	0.090	0.000	0.000	0.000	0.000
265	A	449	MET	0	-0.059	-0.011	38.257	0.001	0.001	0.000	0.000	0.000	0.000
266	A	450	GLN	0	-0.046	-0.025	33.772	0.007	0.007	0.000	0.000	0.000	0.000
267	A	451	ASP	-1	-0.920	-0.937	38.148	-0.021	-0.021	0.000	0.000	0.000	0.000

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