FMO DATABASE

FMODB ID: JLY69

Calculation Name: 1TK1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TK1

Chain ID: A

ChEMBL ID:

UniProt ID: P11353

Base Structure: X-ray

Registration Date: 2023-06-22

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2646018.731525
FMO2-HF: Nuclear repulsion	2557799.814195
FMO2-HF: Total energy	-88218.91733
FMO2-MP2: Total energy	-88476.231928

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:8:ARG)

Summations of interaction energy for fragment #1(A:8:ARG)

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.
-57.348	-54.942	0.066	-1.253	-1.219	-0.002

Interaction energy analysis for fragmet #1(A:8:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.968 / q_NPA : 0.978

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	10	LEU	0	0.023	0.023	3.250	-4.423	-2.017	0.066	-1.253	-1.219	-0.002
4	A	11	PRO	0	0.024	0.006	5.557	-1.971	-1.971	0.000	0.000	0.000	0.000
5	A	12	ILE	0	0.112	0.058	6.517	1.590	1.590	0.000	0.000	0.000	0.000
6	A	13	ARG	1	0.980	1.005	8.925	22.254	22.254	0.000	0.000	0.000	0.000
7	A	14	GLN	0	-0.039	-0.026	9.730	0.107	0.107	0.000	0.000	0.000	0.000
8	A	15	GLN	0	-0.021	-0.011	6.042	3.924	3.924	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.029	0.027	11.211	1.167	1.167	0.000	0.000	0.000	0.000
10	A	17	GLU	-1	-0.807	-0.905	13.940	-13.961	-13.961	0.000	0.000	0.000	0.000
11	A	18	ALA	0	-0.014	-0.018	13.956	0.985	0.985	0.000	0.000	0.000	0.000
12	A	19	LEU	0	-0.015	-0.002	14.750	0.870	0.870	0.000	0.000	0.000	0.000
13	A	20	ILE	0	0.010	-0.004	16.521	0.885	0.885	0.000	0.000	0.000	0.000
14	A	21	ARG	1	0.835	0.912	19.294	13.937	13.937	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.945	0.986	14.811	16.719	16.719	0.000	0.000	0.000	0.000
16	A	23	LYS	1	0.819	0.897	19.188	14.013	14.013	0.000	0.000	0.000	0.000
17	A	24	GLN	0	-0.019	-0.014	22.403	0.227	0.227	0.000	0.000	0.000	0.000
18	A	25	ALA	0	-0.020	0.003	24.609	0.481	0.481	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.823	-0.917	21.675	-12.549	-12.549	0.000	0.000	0.000	0.000
20	A	27	ILE	0	0.001	-0.004	24.980	0.395	0.395	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.037	-0.018	27.952	0.395	0.395	0.000	0.000	0.000	0.000
22	A	29	GLN	0	0.024	0.013	27.733	0.254	0.254	0.000	0.000	0.000	0.000
23	A	30	GLY	0	0.024	0.013	30.143	0.263	0.263	0.000	0.000	0.000	0.000
24	A	31	LEU	0	-0.033	-0.018	31.586	0.283	0.283	0.000	0.000	0.000	0.000
25	A	32	GLU	-1	-0.815	-0.907	33.946	-8.391	-8.391	0.000	0.000	0.000	0.000
26	A	33	SER	0	-0.137	-0.065	34.400	0.271	0.271	0.000	0.000	0.000	0.000
27	A	34	ILE	0	-0.048	-0.019	36.385	0.173	0.173	0.000	0.000	0.000	0.000
28	A	35	ASP	-1	-0.698	-0.834	38.846	-7.072	-7.072	0.000	0.000	0.000	0.000
29	A	36	THR	0	-0.066	-0.043	40.645	0.050	0.050	0.000	0.000	0.000	0.000
30	A	37	VAL	0	-0.031	0.003	40.193	0.054	0.054	0.000	0.000	0.000	0.000
31	A	38	LYS	1	0.892	0.945	36.814	7.751	7.751	0.000	0.000	0.000	0.000
32	A	39	PHE	0	-0.024	-0.032	33.790	0.094	0.094	0.000	0.000	0.000	0.000
33	A	40	HIS	0	-0.023	-0.011	35.779	-0.105	-0.105	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.015	0.008	32.528	0.057	0.057	0.000	0.000	0.000	0.000
35	A	51	GLY	0	-0.009	0.023	29.154	0.067	0.067	0.000	0.000	0.000	0.000
36	A	52	GLY	0	-0.032	-0.022	30.055	0.105	0.105	0.000	0.000	0.000	0.000
37	A	53	GLY	0	0.037	-0.005	26.768	-0.369	-0.369	0.000	0.000	0.000	0.000
38	A	54	THR	0	-0.085	-0.051	25.636	0.388	0.388	0.000	0.000	0.000	0.000
39	A	55	SER	0	0.028	0.009	28.231	-0.216	-0.216	0.000	0.000	0.000	0.000
40	A	56	MET	0	0.008	0.024	29.809	0.182	0.182	0.000	0.000	0.000	0.000
41	A	57	VAL	0	0.000	-0.007	32.453	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	58	ILE	0	0.004	0.017	35.822	0.059	0.059	0.000	0.000	0.000	0.000
43	A	59	GLN	0	-0.048	-0.051	38.126	0.044	0.044	0.000	0.000	0.000	0.000
44	A	60	ASP	-1	-0.916	-0.943	41.762	-6.572	-6.572	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.004	0.005	42.528	0.057	0.057	0.000	0.000	0.000	0.000
46	A	62	THR	0	-0.079	-0.052	43.534	0.174	0.174	0.000	0.000	0.000	0.000
47	A	63	THR	0	-0.084	-0.050	40.198	0.145	0.145	0.000	0.000	0.000	0.000
48	A	64	PHE	0	-0.046	-0.028	36.707	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	65	GLU	-1	-0.882	-0.928	40.899	-6.572	-6.572	0.000	0.000	0.000	0.000
50	A	66	LYS	1	0.945	0.958	39.109	7.397	7.397	0.000	0.000	0.000	0.000
51	A	67	GLY	0	0.018	0.006	36.238	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	68	GLY	0	-0.018	-0.004	33.728	0.118	0.118	0.000	0.000	0.000	0.000
53	A	69	VAL	0	0.031	0.006	27.379	-0.124	-0.124	0.000	0.000	0.000	0.000
54	A	70	ASN	0	-0.028	-0.028	27.224	0.278	0.278	0.000	0.000	0.000	0.000
55	A	71	VAL	0	0.023	0.015	21.950	-0.340	-0.340	0.000	0.000	0.000	0.000
56	A	72	SER	0	0.006	0.012	23.949	0.431	0.431	0.000	0.000	0.000	0.000
57	A	73	VAL	0	-0.028	-0.001	19.645	-0.470	-0.470	0.000	0.000	0.000	0.000
58	A	74	VAL	0	-0.014	-0.004	21.378	0.568	0.568	0.000	0.000	0.000	0.000
59	A	75	TYR	0	0.016	0.009	16.815	-0.937	-0.937	0.000	0.000	0.000	0.000
60	A	76	GLY	0	-0.006	-0.009	21.791	0.638	0.638	0.000	0.000	0.000	0.000
61	A	77	GLN	0	0.007	-0.004	22.879	-0.663	-0.663	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.018	0.009	24.348	0.317	0.317	0.000	0.000	0.000	0.000
63	A	79	SER	0	0.061	0.033	27.228	-0.172	-0.172	0.000	0.000	0.000	0.000
64	A	80	PRO	0	0.093	0.038	29.842	-0.165	-0.165	0.000	0.000	0.000	0.000
65	A	81	ALA	0	-0.012	-0.006	31.283	0.059	0.059	0.000	0.000	0.000	0.000
66	A	82	ALA	0	-0.004	-0.004	29.952	0.090	0.090	0.000	0.000	0.000	0.000
67	A	83	VAL	0	0.034	-0.002	26.517	-0.067	-0.067	0.000	0.000	0.000	0.000
68	A	84	SER	0	-0.071	-0.025	29.189	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	85	ALA	0	-0.019	-0.018	32.503	0.036	0.036	0.000	0.000	0.000	0.000
70	A	86	MET	0	-0.032	-0.015	25.735	0.005	0.005	0.000	0.000	0.000	0.000
71	A	87	LYS	1	0.886	0.960	24.382	11.918	11.918	0.000	0.000	0.000	0.000
72	A	88	ALA	0	0.020	0.017	29.089	-0.100	-0.100	0.000	0.000	0.000	0.000
73	A	89	ASP	-1	-0.896	-0.952	27.533	-10.383	-10.383	0.000	0.000	0.000	0.000
74	A	90	HIS	1	0.786	0.897	22.661	11.877	11.877	0.000	0.000	0.000	0.000
75	A	91	LYS	1	0.849	0.925	20.566	14.121	14.121	0.000	0.000	0.000	0.000
76	A	107	ASP	-1	-0.893	-0.968	27.727	-9.798	-9.798	0.000	0.000	0.000	0.000
77	A	108	GLY	0	-0.060	-0.015	27.812	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	109	VAL	0	-0.012	-0.014	21.396	-0.371	-0.371	0.000	0.000	0.000	0.000
79	A	110	LYS	1	0.968	0.989	19.788	14.511	14.511	0.000	0.000	0.000	0.000
80	A	111	PHE	0	-0.020	-0.011	19.105	-0.547	-0.547	0.000	0.000	0.000	0.000
81	A	112	PHE	0	0.042	0.014	15.971	0.209	0.209	0.000	0.000	0.000	0.000
82	A	113	ALA	0	0.015	0.003	18.322	-0.241	-0.241	0.000	0.000	0.000	0.000
83	A	114	CYS	0	-0.066	-0.012	16.910	0.142	0.142	0.000	0.000	0.000	0.000
84	A	115	GLY	0	0.073	0.022	19.986	-0.269	-0.269	0.000	0.000	0.000	0.000
85	A	116	LEU	0	-0.021	0.016	21.790	0.288	0.288	0.000	0.000	0.000	0.000
86	A	117	SER	0	-0.046	-0.029	23.877	0.122	0.122	0.000	0.000	0.000	0.000
87	A	118	MET	0	-0.024	-0.003	27.288	0.135	0.135	0.000	0.000	0.000	0.000
88	A	119	VAL	0	0.006	0.009	30.080	0.009	0.009	0.000	0.000	0.000	0.000
89	A	120	ILE	0	-0.007	0.007	32.863	0.074	0.074	0.000	0.000	0.000	0.000
90	A	121	HIS	0	0.019	0.007	35.782	0.051	0.051	0.000	0.000	0.000	0.000
91	A	122	PRO	0	0.005	-0.011	39.117	0.051	0.051	0.000	0.000	0.000	0.000
92	A	123	VAL	0	0.035	0.028	41.420	0.087	0.087	0.000	0.000	0.000	0.000
93	A	124	ASN	0	-0.034	-0.015	44.805	0.139	0.139	0.000	0.000	0.000	0.000
94	A	125	PRO	0	0.019	0.006	44.706	-0.146	-0.146	0.000	0.000	0.000	0.000
95	A	126	HIS	0	0.033	0.026	45.633	-0.152	-0.152	0.000	0.000	0.000	0.000
96	A	127	ALA	0	0.005	0.006	40.927	-0.102	-0.102	0.000	0.000	0.000	0.000
97	A	128	PRO	0	-0.027	-0.007	37.706	0.062	0.062	0.000	0.000	0.000	0.000
98	A	129	THR	0	0.024	0.006	36.751	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	130	THR	0	-0.054	-0.025	32.369	-0.143	-0.143	0.000	0.000	0.000	0.000
100	A	131	HIS	0	-0.027	-0.012	31.574	0.185	0.185	0.000	0.000	0.000	0.000
101	A	132	LEU	0	0.012	0.022	24.609	-0.123	-0.123	0.000	0.000	0.000	0.000
102	A	133	ASN	0	-0.017	-0.024	24.603	-0.293	-0.293	0.000	0.000	0.000	0.000
103	A	134	TYR	0	0.056	0.054	19.832	-0.122	-0.122	0.000	0.000	0.000	0.000
104	A	135	ARG	1	0.865	0.927	19.935	11.903	11.903	0.000	0.000	0.000	0.000
105	A	136	TYR	0	-0.043	-0.066	12.221	-0.416	-0.416	0.000	0.000	0.000	0.000
106	A	137	PHE	0	-0.001	0.004	17.291	0.645	0.645	0.000	0.000	0.000	0.000
107	A	138	GLU	-1	-0.750	-0.840	12.207	-21.868	-21.868	0.000	0.000	0.000	0.000
108	A	139	THR	0	0.019	-0.007	16.328	0.847	0.847	0.000	0.000	0.000	0.000
109	A	140	TRP	0	-0.127	-0.058	13.312	-0.816	-0.816	0.000	0.000	0.000	0.000
110	A	141	ASN	0	-0.096	-0.072	17.069	0.604	0.604	0.000	0.000	0.000	0.000
111	A	142	GLN	0	0.035	0.022	17.819	0.372	0.372	0.000	0.000	0.000	0.000
112	A	143	ASP	-1	-0.867	-0.910	12.944	-20.753	-20.753	0.000	0.000	0.000	0.000
113	A	144	GLY	0	0.009	0.001	11.295	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	145	THR	0	-0.103	-0.069	8.120	-3.660	-3.660	0.000	0.000	0.000	0.000
115	A	146	PRO	0	-0.003	0.000	10.351	1.086	1.086	0.000	0.000	0.000	0.000
116	A	147	GLN	0	0.033	0.026	13.453	0.959	0.959	0.000	0.000	0.000	0.000
117	A	148	THR	0	-0.041	-0.030	16.656	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	149	TRP	0	0.033	0.025	11.915	0.049	0.049	0.000	0.000	0.000	0.000
119	A	150	TRP	0	-0.001	0.012	16.040	0.245	0.245	0.000	0.000	0.000	0.000
120	A	151	PHE	0	0.018	-0.004	11.915	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	152	GLY	0	-0.002	-0.003	17.757	0.446	0.446	0.000	0.000	0.000	0.000
122	A	153	GLY	0	-0.052	-0.045	21.129	-0.302	-0.302	0.000	0.000	0.000	0.000
123	A	154	GLY	0	0.012	0.017	23.400	0.159	0.159	0.000	0.000	0.000	0.000
124	A	155	ALA	0	0.000	-0.006	25.482	0.028	0.028	0.000	0.000	0.000	0.000
125	A	156	ASP	-1	-0.885	-0.942	28.358	-8.888	-8.888	0.000	0.000	0.000	0.000
126	A	157	LEU	0	0.045	0.023	32.048	0.054	0.054	0.000	0.000	0.000	0.000
127	A	158	THR	0	-0.083	-0.045	35.385	0.095	0.095	0.000	0.000	0.000	0.000
128	A	159	PRO	0	0.022	0.006	38.642	0.045	0.045	0.000	0.000	0.000	0.000
129	A	160	SER	0	-0.049	-0.016	41.553	0.028	0.028	0.000	0.000	0.000	0.000
130	A	161	TYR	0	-0.018	-0.060	45.046	0.098	0.098	0.000	0.000	0.000	0.000
131	A	162	LEU	0	-0.041	-0.023	42.210	-0.160	-0.160	0.000	0.000	0.000	0.000
132	A	163	TYR	0	-0.008	-0.023	42.710	0.164	0.164	0.000	0.000	0.000	0.000
133	A	164	GLU	-1	-0.840	-0.930	40.719	-7.577	-7.577	0.000	0.000	0.000	0.000
134	A	165	GLU	-1	-0.831	-0.918	40.182	-7.045	-7.045	0.000	0.000	0.000	0.000
135	A	166	ASP	-1	-0.792	-0.864	38.430	-7.556	-7.556	0.000	0.000	0.000	0.000
136	A	167	GLY	0	0.019	0.003	36.567	-0.251	-0.251	0.000	0.000	0.000	0.000
137	A	168	GLN	0	-0.043	-0.037	35.341	-0.327	-0.327	0.000	0.000	0.000	0.000
138	A	169	LEU	0	-0.014	0.005	33.550	-0.213	-0.213	0.000	0.000	0.000	0.000
139	A	170	PHE	0	0.019	-0.005	30.289	-0.309	-0.309	0.000	0.000	0.000	0.000
140	A	171	HIS	0	-0.042	-0.008	30.627	-0.560	-0.560	0.000	0.000	0.000	0.000
141	A	172	GLN	0	-0.043	-0.008	30.103	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	173	LEU	0	0.022	0.007	28.300	-0.290	-0.290	0.000	0.000	0.000	0.000
143	A	174	HIS	0	-0.029	-0.025	25.566	-0.647	-0.647	0.000	0.000	0.000	0.000
144	A	175	LYS	1	0.852	0.912	25.208	9.647	9.647	0.000	0.000	0.000	0.000
145	A	176	ASP	-1	-0.861	-0.921	25.557	-10.536	-10.536	0.000	0.000	0.000	0.000
146	A	177	ALA	0	-0.082	-0.035	21.795	-0.424	-0.424	0.000	0.000	0.000	0.000
147	A	178	LEU	0	0.015	-0.020	20.874	-0.582	-0.582	0.000	0.000	0.000	0.000
148	A	179	ASP	-1	-0.808	-0.902	21.432	-11.391	-11.391	0.000	0.000	0.000	0.000
149	A	180	LYS	1	0.837	0.932	19.400	12.846	12.846	0.000	0.000	0.000	0.000
150	A	181	HIS	0	-0.117	-0.055	14.871	-1.059	-1.059	0.000	0.000	0.000	0.000
151	A	182	ASP	-1	-0.817	-0.942	18.511	-14.258	-14.258	0.000	0.000	0.000	0.000
152	A	183	THR	0	0.024	0.029	21.360	0.146	0.146	0.000	0.000	0.000	0.000
153	A	184	ALA	0	-0.019	0.001	23.869	0.495	0.495	0.000	0.000	0.000	0.000
154	A	185	LEU	0	-0.044	-0.016	19.084	0.341	0.341	0.000	0.000	0.000	0.000
155	A	186	TYR	0	0.045	-0.002	23.804	0.432	0.432	0.000	0.000	0.000	0.000
156	A	187	PRO	0	-0.052	-0.039	26.573	0.316	0.316	0.000	0.000	0.000	0.000
157	A	188	ARG	1	0.814	0.908	22.100	12.795	12.795	0.000	0.000	0.000	0.000
158	A	189	PHE	0	0.036	0.005	20.953	0.145	0.145	0.000	0.000	0.000	0.000
159	A	190	LYS	1	0.897	0.980	26.888	9.071	9.071	0.000	0.000	0.000	0.000
160	A	191	LYS	1	0.938	0.969	30.101	8.519	8.519	0.000	0.000	0.000	0.000
161	A	207	GLY	0	0.022	0.009	40.717	0.071	0.071	0.000	0.000	0.000	0.000
162	A	208	ILE	0	-0.026	-0.002	35.506	0.040	0.040	0.000	0.000	0.000	0.000
163	A	209	GLY	0	0.013	0.018	34.975	-0.123	-0.123	0.000	0.000	0.000	0.000
164	A	210	GLY	0	0.056	0.006	31.235	0.024	0.024	0.000	0.000	0.000	0.000
165	A	211	ILE	0	-0.035	-0.010	24.183	0.054	0.054	0.000	0.000	0.000	0.000
166	A	212	PHE	0	-0.002	-0.012	26.442	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	213	PHE	0	0.013	0.016	19.334	-0.068	-0.068	0.000	0.000	0.000	0.000
168	A	214	ASP	-1	-0.811	-0.939	22.640	-12.085	-12.085	0.000	0.000	0.000	0.000
169	A	215	ASP	-1	-0.845	-0.905	21.222	-13.360	-13.360	0.000	0.000	0.000	0.000
170	A	216	TYR	0	0.005	0.009	16.783	-0.131	-0.131	0.000	0.000	0.000	0.000
171	A	217	ASP	-1	-0.859	-0.957	15.394	-16.383	-16.383	0.000	0.000	0.000	0.000
172	A	218	GLU	-1	-0.835	-0.902	15.576	-14.428	-14.428	0.000	0.000	0.000	0.000
173	A	219	ARG	1	0.881	0.940	13.348	16.227	16.227	0.000	0.000	0.000	0.000
174	A	220	ASP	-1	-0.799	-0.886	7.080	-34.012	-34.012	0.000	0.000	0.000	0.000
175	A	221	PRO	0	0.027	-0.004	7.641	1.154	1.154	0.000	0.000	0.000	0.000
176	A	222	GLN	0	-0.038	-0.029	5.420	-2.238	-2.238	0.000	0.000	0.000	0.000
177	A	223	GLU	-1	-0.913	-0.964	7.785	-21.098	-21.098	0.000	0.000	0.000	0.000
178	A	224	ILE	0	-0.057	-0.013	10.913	1.638	1.638	0.000	0.000	0.000	0.000
179	A	225	LEU	0	-0.019	-0.013	8.637	1.337	1.337	0.000	0.000	0.000	0.000
180	A	226	LYS	1	0.899	0.964	11.753	17.932	17.932	0.000	0.000	0.000	0.000
181	A	227	MET	0	0.005	0.024	13.421	1.146	1.146	0.000	0.000	0.000	0.000
182	A	228	VAL	0	-0.007	-0.010	15.677	1.093	1.093	0.000	0.000	0.000	0.000
183	A	229	GLU	-1	-0.957	-0.988	14.711	-16.405	-16.405	0.000	0.000	0.000	0.000
184	A	230	ASP	-1	-0.811	-0.890	17.313	-14.542	-14.542	0.000	0.000	0.000	0.000
185	A	231	CYS	0	-0.074	-0.046	19.431	0.868	0.868	0.000	0.000	0.000	0.000
186	A	232	PHE	0	0.008	-0.019	19.138	0.700	0.700	0.000	0.000	0.000	0.000
187	A	233	ASP	-1	-0.878	-0.924	20.650	-12.649	-12.649	0.000	0.000	0.000	0.000
188	A	234	ALA	0	-0.009	0.010	23.314	0.431	0.431	0.000	0.000	0.000	0.000
189	A	235	PHE	0	-0.011	0.000	25.642	0.546	0.546	0.000	0.000	0.000	0.000
190	A	236	LEU	0	-0.003	-0.001	27.166	0.377	0.377	0.000	0.000	0.000	0.000
191	A	237	PRO	0	0.022	0.017	27.530	0.435	0.435	0.000	0.000	0.000	0.000
192	A	238	SER	0	-0.018	0.003	29.771	0.406	0.406	0.000	0.000	0.000	0.000
193	A	239	TYR	0	0.029	0.000	31.630	0.317	0.317	0.000	0.000	0.000	0.000
194	A	240	LEU	0	0.006	-0.001	32.135	0.301	0.301	0.000	0.000	0.000	0.000
195	A	241	THR	0	-0.065	-0.043	34.091	0.345	0.345	0.000	0.000	0.000	0.000
196	A	242	ILE	0	-0.038	-0.016	35.082	0.262	0.262	0.000	0.000	0.000	0.000
197	A	243	VAL	0	0.018	-0.006	37.189	0.245	0.245	0.000	0.000	0.000	0.000
198	A	244	LYS	1	0.944	0.974	37.065	8.113	8.113	0.000	0.000	0.000	0.000
199	A	245	ARG	1	0.802	0.903	38.988	7.722	7.722	0.000	0.000	0.000	0.000
200	A	246	ARG	1	0.830	0.896	42.068	7.070	7.070	0.000	0.000	0.000	0.000
201	A	247	LYS	1	0.845	0.909	41.534	7.035	7.035	0.000	0.000	0.000	0.000
202	A	248	ASP	-1	-0.841	-0.891	44.510	-6.485	-6.485	0.000	0.000	0.000	0.000
203	A	249	MET	0	-0.082	-0.018	47.111	0.082	0.082	0.000	0.000	0.000	0.000
204	A	250	PRO	0	0.031	0.005	49.425	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	251	TYR	0	-0.007	0.001	49.316	-0.041	-0.041	0.000	0.000	0.000	0.000
206	A	252	THR	0	-0.019	-0.004	53.221	0.045	0.045	0.000	0.000	0.000	0.000
207	A	253	LYS	1	1.009	0.976	54.132	5.321	5.321	0.000	0.000	0.000	0.000
208	A	254	GLU	-1	-0.854	-0.927	54.638	-5.282	-5.282	0.000	0.000	0.000	0.000
209	A	255	GLU	-1	-0.809	-0.856	52.617	-5.764	-5.764	0.000	0.000	0.000	0.000
210	A	256	GLN	0	-0.004	-0.011	48.377	0.021	0.021	0.000	0.000	0.000	0.000
211	A	257	GLN	0	-0.011	-0.009	50.603	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	258	TRP	0	0.009	0.011	52.539	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	259	GLN	0	0.067	0.016	47.814	-0.192	-0.192	0.000	0.000	0.000	0.000
214	A	260	ALA	0	0.036	0.023	47.873	-0.117	-0.117	0.000	0.000	0.000	0.000
215	A	261	ILE	0	-0.028	-0.005	48.777	-0.061	-0.061	0.000	0.000	0.000	0.000
216	A	262	ARG	1	0.805	0.932	45.763	6.387	6.387	0.000	0.000	0.000	0.000
217	A	263	ARG	1	0.928	0.972	40.679	7.081	7.081	0.000	0.000	0.000	0.000
218	A	264	GLY	0	-0.016	0.006	45.020	-0.167	-0.167	0.000	0.000	0.000	0.000
219	A	265	ARG	1	0.897	0.939	42.412	6.842	6.842	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ARG)