FMO DATABASE

FMODB ID: 39Z3L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2647613.911441
FMO2-HF: Nuclear repulsion	2559393.616031
FMO2-HF: Total energy	-88220.29541
FMO2-MP2: Total energy	-88477.54908

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.
-57.77	-55.464	0.049	-1.209	-1.147	-0.001

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 : 0.963 / q_NPA : 0.976

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	0.019	0.015	3.341	-4.086	-1.780	0.049	-1.209	-1.147	-0.001
4	A	11	PRO	0	0.027	0.010	5.570	-2.021	-2.021	0.000	0.000	0.000	0.000
5	A	12	ILE	0	0.096	0.048	6.369	1.505	1.505	0.000	0.000	0.000	0.000
6	A	13	ARG	1	0.966	0.999	8.924	21.390	21.390	0.000	0.000	0.000	0.000
7	A	14	GLN	0	-0.036	-0.031	9.835	0.233	0.233	0.000	0.000	0.000	0.000
8	A	15	GLN	0	-0.014	-0.006	5.912	3.436	3.436	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.022	0.023	11.211	1.116	1.116	0.000	0.000	0.000	0.000
10	A	17	GLU	-1	-0.802	-0.899	13.947	-13.735	-13.735	0.000	0.000	0.000	0.000
11	A	18	ALA	0	-0.008	-0.014	13.937	0.956	0.956	0.000	0.000	0.000	0.000
12	A	19	LEU	0	-0.023	0.004	14.718	0.866	0.866	0.000	0.000	0.000	0.000
13	A	20	ILE	0	0.022	-0.002	16.531	0.875	0.875	0.000	0.000	0.000	0.000
14	A	21	ARG	1	0.825	0.898	19.290	13.894	13.894	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.828	0.931	15.340	16.181	16.181	0.000	0.000	0.000	0.000
16	A	23	LYS	1	0.802	0.878	19.392	13.718	13.718	0.000	0.000	0.000	0.000
17	A	24	GLN	0	-0.019	-0.021	22.414	0.234	0.234	0.000	0.000	0.000	0.000
18	A	25	ALA	0	-0.020	0.008	24.607	0.485	0.485	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.812	-0.915	21.370	-12.513	-12.513	0.000	0.000	0.000	0.000
20	A	27	ILE	0	-0.002	-0.007	24.779	0.394	0.394	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.040	-0.027	27.963	0.381	0.381	0.000	0.000	0.000	0.000
22	A	29	GLN	0	0.006	0.006	27.824	0.227	0.227	0.000	0.000	0.000	0.000
23	A	30	GLY	0	0.035	0.016	30.134	0.258	0.258	0.000	0.000	0.000	0.000
24	A	31	LEU	0	-0.029	-0.013	31.578	0.285	0.285	0.000	0.000	0.000	0.000
25	A	32	GLU	-1	-0.778	-0.877	33.952	-8.238	-8.238	0.000	0.000	0.000	0.000
26	A	33	SER	0	-0.136	-0.069	34.430	0.257	0.257	0.000	0.000	0.000	0.000
27	A	34	ILE	0	-0.049	-0.021	36.378	0.167	0.167	0.000	0.000	0.000	0.000
28	A	35	ASP	-1	-0.700	-0.837	38.845	-7.046	-7.046	0.000	0.000	0.000	0.000
29	A	36	THR	0	-0.067	-0.049	40.656	0.062	0.062	0.000	0.000	0.000	0.000
30	A	37	VAL	0	-0.015	0.015	40.625	0.059	0.059	0.000	0.000	0.000	0.000
31	A	38	LYS	1	0.828	0.906	36.048	7.927	7.927	0.000	0.000	0.000	0.000
32	A	39	PHE	0	-0.014	-0.030	33.836	0.084	0.084	0.000	0.000	0.000	0.000
33	A	40	HIS	0	-0.017	-0.005	35.779	-0.096	-0.096	0.000	0.000	0.000	0.000
34	A	41	ALA	0	-0.025	-0.033	32.602	0.172	0.172	0.000	0.000	0.000	0.000
35	A	51	GLY	0	-0.012	0.023	29.170	0.068	0.068	0.000	0.000	0.000	0.000
36	A	52	GLY	0	-0.030	-0.023	30.070	0.100	0.100	0.000	0.000	0.000	0.000
37	A	53	GLY	0	0.039	-0.002	26.783	-0.360	-0.360	0.000	0.000	0.000	0.000
38	A	54	THR	0	-0.053	-0.031	25.535	0.386	0.386	0.000	0.000	0.000	0.000
39	A	55	SER	0	0.039	0.014	28.243	-0.228	-0.228	0.000	0.000	0.000	0.000
40	A	56	MET	0	-0.004	0.034	29.858	0.206	0.206	0.000	0.000	0.000	0.000
41	A	57	VAL	0	0.008	-0.008	32.453	-0.052	-0.052	0.000	0.000	0.000	0.000
42	A	58	ILE	0	0.006	0.018	35.831	0.051	0.051	0.000	0.000	0.000	0.000
43	A	59	GLN	0	-0.061	-0.054	38.136	-0.113	-0.113	0.000	0.000	0.000	0.000
44	A	60	ASP	-1	-0.868	-0.922	41.771	-6.593	-6.593	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.025	0.017	42.539	0.060	0.060	0.000	0.000	0.000	0.000
46	A	62	THR	0	-0.065	-0.038	43.545	0.182	0.182	0.000	0.000	0.000	0.000
47	A	63	THR	0	-0.091	-0.056	40.275	0.143	0.143	0.000	0.000	0.000	0.000
48	A	64	PHE	0	-0.056	-0.033	36.658	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	65	GLU	-1	-0.903	-0.936	40.909	-6.561	-6.561	0.000	0.000	0.000	0.000
50	A	66	LYS	1	0.903	0.935	39.282	7.293	7.293	0.000	0.000	0.000	0.000
51	A	67	GLY	0	0.019	0.007	36.248	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	68	GLY	0	-0.012	-0.002	33.737	0.113	0.113	0.000	0.000	0.000	0.000
53	A	69	VAL	0	0.022	0.002	27.402	-0.125	-0.125	0.000	0.000	0.000	0.000
54	A	70	ASN	0	-0.051	-0.031	27.522	0.203	0.203	0.000	0.000	0.000	0.000
55	A	71	VAL	0	0.039	0.032	21.993	-0.326	-0.326	0.000	0.000	0.000	0.000
56	A	72	SER	0	0.020	0.010	23.966	0.424	0.424	0.000	0.000	0.000	0.000
57	A	73	VAL	0	-0.030	-0.005	19.745	-0.471	-0.471	0.000	0.000	0.000	0.000
58	A	74	VAL	0	-0.019	-0.006	21.391	0.554	0.554	0.000	0.000	0.000	0.000
59	A	75	TYR	0	0.041	0.022	16.735	-0.939	-0.939	0.000	0.000	0.000	0.000
60	A	76	GLY	0	-0.013	-0.007	21.804	0.635	0.635	0.000	0.000	0.000	0.000
61	A	77	GLN	0	0.017	-0.003	22.889	-0.789	-0.789	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.018	0.015	24.697	0.325	0.325	0.000	0.000	0.000	0.000
63	A	79	SER	0	0.055	0.022	27.231	-0.164	-0.164	0.000	0.000	0.000	0.000
64	A	80	PRO	0	0.094	0.046	29.840	-0.156	-0.156	0.000	0.000	0.000	0.000
65	A	81	ALA	0	-0.019	-0.010	31.281	0.059	0.059	0.000	0.000	0.000	0.000
66	A	82	ALA	0	0.000	-0.002	29.935	0.090	0.090	0.000	0.000	0.000	0.000
67	A	83	VAL	0	0.042	0.002	26.547	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	84	SER	0	-0.062	-0.019	29.182	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	85	ALA	0	-0.035	-0.025	32.494	0.041	0.041	0.000	0.000	0.000	0.000
70	A	86	MET	0	-0.022	-0.011	26.045	0.024	0.024	0.000	0.000	0.000	0.000
71	A	87	LYS	1	0.844	0.927	23.964	11.975	11.975	0.000	0.000	0.000	0.000
72	A	88	ALA	0	0.016	0.016	29.086	-0.104	-0.104	0.000	0.000	0.000	0.000
73	A	89	ASP	-1	-0.878	-0.933	27.718	-10.504	-10.504	0.000	0.000	0.000	0.000
74	A	90	HIS	1	0.761	0.869	22.522	11.732	11.732	0.000	0.000	0.000	0.000
75	A	91	LYS	1	0.799	0.877	20.035	14.399	14.399	0.000	0.000	0.000	0.000
76	A	107	ASP	-1	-0.913	-0.978	27.854	-9.851	-9.851	0.000	0.000	0.000	0.000
77	A	108	GLY	0	-0.029	-0.004	27.811	-0.069	-0.069	0.000	0.000	0.000	0.000
78	A	109	VAL	0	-0.017	-0.015	21.391	-0.372	-0.372	0.000	0.000	0.000	0.000
79	A	110	LYS	1	0.954	0.982	20.409	13.907	13.907	0.000	0.000	0.000	0.000
80	A	111	PHE	0	-0.013	-0.010	19.106	-0.522	-0.522	0.000	0.000	0.000	0.000
81	A	112	PHE	0	0.030	0.009	15.816	0.249	0.249	0.000	0.000	0.000	0.000
82	A	113	ALA	0	0.016	0.005	18.324	-0.235	-0.235	0.000	0.000	0.000	0.000
83	A	114	CYS	0	-0.066	-0.016	16.902	0.178	0.178	0.000	0.000	0.000	0.000
84	A	115	GLY	0	0.075	0.023	19.991	-0.268	-0.268	0.000	0.000	0.000	0.000
85	A	116	LEU	0	-0.022	0.016	21.796	0.279	0.279	0.000	0.000	0.000	0.000
86	A	117	SER	0	-0.036	-0.024	23.885	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	118	MET	0	-0.036	-0.010	27.295	0.126	0.126	0.000	0.000	0.000	0.000
88	A	119	VAL	0	-0.012	-0.002	30.088	0.019	0.019	0.000	0.000	0.000	0.000
89	A	120	ILE	0	-0.009	0.008	32.847	0.076	0.076	0.000	0.000	0.000	0.000
90	A	121	HIS	0	0.041	0.020	35.790	0.073	0.073	0.000	0.000	0.000	0.000
91	A	122	PRO	0	0.008	-0.009	38.957	0.060	0.060	0.000	0.000	0.000	0.000
92	A	123	VAL	0	0.031	0.027	41.429	0.085	0.085	0.000	0.000	0.000	0.000
93	A	124	ASN	0	-0.035	-0.018	44.819	0.141	0.141	0.000	0.000	0.000	0.000
94	A	125	PRO	0	0.024	0.007	44.715	-0.142	-0.142	0.000	0.000	0.000	0.000
95	A	126	HIS	0	0.008	-0.004	45.642	-0.150	-0.150	0.000	0.000	0.000	0.000
96	A	127	ALA	0	-0.004	0.006	40.979	-0.102	-0.102	0.000	0.000	0.000	0.000
97	A	128	PRO	0	-0.020	-0.004	37.757	0.056	0.056	0.000	0.000	0.000	0.000
98	A	129	THR	0	0.026	0.009	36.774	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	130	THR	0	-0.048	-0.022	32.384	-0.141	-0.141	0.000	0.000	0.000	0.000
100	A	131	HIS	0	-0.061	-0.055	31.881	0.247	0.247	0.000	0.000	0.000	0.000
101	A	132	LEU	0	0.004	0.020	24.483	-0.130	-0.130	0.000	0.000	0.000	0.000
102	A	133	ASN	0	-0.017	-0.016	24.710	-0.258	-0.258	0.000	0.000	0.000	0.000
103	A	134	TYR	0	0.045	0.051	19.861	-0.126	-0.126	0.000	0.000	0.000	0.000
104	A	135	ARG	1	0.830	0.893	19.962	11.803	11.803	0.000	0.000	0.000	0.000
105	A	136	TYR	0	-0.033	-0.046	12.069	-0.447	-0.447	0.000	0.000	0.000	0.000
106	A	137	PHE	0	0.001	0.005	17.294	0.612	0.612	0.000	0.000	0.000	0.000
107	A	138	GLU	-1	-0.750	-0.850	12.285	-21.485	-21.485	0.000	0.000	0.000	0.000
108	A	139	THR	0	0.019	-0.004	16.323	0.806	0.806	0.000	0.000	0.000	0.000
109	A	140	TRP	0	-0.117	-0.068	12.598	-0.940	-0.940	0.000	0.000	0.000	0.000
110	A	141	ASN	0	-0.070	-0.052	17.073	0.535	0.535	0.000	0.000	0.000	0.000
111	A	142	GLN	0	0.015	0.007	18.065	0.437	0.437	0.000	0.000	0.000	0.000
112	A	143	ASP	-1	-0.871	-0.922	12.882	-20.033	-20.033	0.000	0.000	0.000	0.000
113	A	144	GLY	0	0.009	0.011	11.713	-0.101	-0.101	0.000	0.000	0.000	0.000
114	A	145	THR	0	-0.115	-0.076	8.274	-3.771	-3.771	0.000	0.000	0.000	0.000
115	A	146	PRO	0	0.000	0.004	10.509	0.949	0.949	0.000	0.000	0.000	0.000
116	A	147	GLN	0	0.033	0.029	13.444	0.823	0.823	0.000	0.000	0.000	0.000
117	A	148	THR	0	-0.049	-0.029	16.686	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	149	TRP	0	0.035	0.019	12.167	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	150	TRP	0	-0.009	0.015	16.038	0.146	0.146	0.000	0.000	0.000	0.000
120	A	151	PHE	0	0.019	-0.004	11.941	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	152	GLY	0	0.012	0.003	17.760	0.431	0.431	0.000	0.000	0.000	0.000
122	A	153	GLY	0	-0.048	-0.049	21.134	-0.287	-0.287	0.000	0.000	0.000	0.000
123	A	154	GLY	0	0.007	0.012	23.405	0.150	0.150	0.000	0.000	0.000	0.000
124	A	155	ALA	0	0.003	-0.005	25.488	0.032	0.032	0.000	0.000	0.000	0.000
125	A	156	ASP	-1	-0.851	-0.916	28.366	-8.712	-8.712	0.000	0.000	0.000	0.000
126	A	157	LEU	0	0.022	0.028	32.055	0.039	0.039	0.000	0.000	0.000	0.000
127	A	158	THR	0	-0.054	-0.036	35.392	0.110	0.110	0.000	0.000	0.000	0.000
128	A	159	PRO	0	0.027	0.010	38.649	0.047	0.047	0.000	0.000	0.000	0.000
129	A	160	SER	0	-0.026	-0.012	41.561	0.047	0.047	0.000	0.000	0.000	0.000
130	A	161	TYR	0	-0.024	-0.054	45.054	0.086	0.086	0.000	0.000	0.000	0.000
131	A	162	LEU	0	-0.039	-0.017	42.237	-0.156	-0.156	0.000	0.000	0.000	0.000
132	A	163	TYR	0	-0.009	-0.012	42.764	0.166	0.166	0.000	0.000	0.000	0.000
133	A	164	GLU	-1	-0.833	-0.920	40.743	-7.559	-7.559	0.000	0.000	0.000	0.000
134	A	165	GLU	-1	-0.782	-0.885	40.190	-7.043	-7.043	0.000	0.000	0.000	0.000
135	A	166	ASP	-1	-0.789	-0.855	38.435	-7.525	-7.525	0.000	0.000	0.000	0.000
136	A	167	GLY	0	0.021	0.001	36.576	-0.249	-0.249	0.000	0.000	0.000	0.000
137	A	168	GLN	0	-0.053	-0.042	35.349	-0.311	-0.311	0.000	0.000	0.000	0.000
138	A	169	LEU	0	-0.009	0.002	33.674	-0.216	-0.216	0.000	0.000	0.000	0.000
139	A	170	PHE	0	0.033	0.004	30.415	-0.315	-0.315	0.000	0.000	0.000	0.000
140	A	171	HIS	0	-0.037	-0.010	30.635	-0.590	-0.590	0.000	0.000	0.000	0.000
141	A	172	GLN	0	-0.066	-0.025	30.111	-0.107	-0.107	0.000	0.000	0.000	0.000
142	A	173	LEU	0	0.027	0.010	28.306	-0.289	-0.289	0.000	0.000	0.000	0.000
143	A	174	HIS	0	-0.047	-0.040	25.581	-0.653	-0.653	0.000	0.000	0.000	0.000
144	A	175	LYS	1	0.855	0.912	25.216	9.618	9.618	0.000	0.000	0.000	0.000
145	A	176	ASP	-1	-0.858	-0.916	25.565	-10.435	-10.435	0.000	0.000	0.000	0.000
146	A	177	ALA	0	-0.070	-0.031	21.903	-0.427	-0.427	0.000	0.000	0.000	0.000
147	A	178	LEU	0	0.018	-0.017	20.919	-0.578	-0.578	0.000	0.000	0.000	0.000
148	A	179	ASP	-1	-0.804	-0.903	21.439	-11.357	-11.357	0.000	0.000	0.000	0.000
149	A	180	LYS	1	0.772	0.897	19.273	12.981	12.981	0.000	0.000	0.000	0.000
150	A	181	HIS	0	-0.108	-0.047	14.735	-1.043	-1.043	0.000	0.000	0.000	0.000
151	A	182	ASP	-1	-0.756	-0.884	18.517	-14.269	-14.269	0.000	0.000	0.000	0.000
152	A	183	THR	0	0.014	0.020	21.364	0.134	0.134	0.000	0.000	0.000	0.000
153	A	184	ALA	0	-0.019	0.000	23.848	0.482	0.482	0.000	0.000	0.000	0.000
154	A	185	LEU	0	-0.046	-0.011	19.178	0.336	0.336	0.000	0.000	0.000	0.000
155	A	186	TYR	0	0.085	0.030	23.808	0.444	0.444	0.000	0.000	0.000	0.000
156	A	187	PRO	0	-0.048	-0.037	26.578	0.305	0.305	0.000	0.000	0.000	0.000
157	A	188	ARG	1	0.785	0.861	21.851	12.803	12.803	0.000	0.000	0.000	0.000
158	A	189	PHE	0	0.031	0.007	20.950	0.166	0.166	0.000	0.000	0.000	0.000
159	A	190	LYS	1	0.861	0.956	26.893	9.153	9.153	0.000	0.000	0.000	0.000
160	A	191	LYS	1	0.947	0.974	30.106	8.538	8.538	0.000	0.000	0.000	0.000
161	A	207	GLY	0	0.025	0.012	40.721	0.066	0.066	0.000	0.000	0.000	0.000
162	A	208	ILE	0	-0.027	-0.001	35.548	0.036	0.036	0.000	0.000	0.000	0.000
163	A	209	GLY	0	0.009	0.016	34.983	-0.125	-0.125	0.000	0.000	0.000	0.000
164	A	210	GLY	0	0.054	0.006	31.242	0.017	0.017	0.000	0.000	0.000	0.000
165	A	211	ILE	0	-0.028	-0.009	24.309	0.043	0.043	0.000	0.000	0.000	0.000
166	A	212	PHE	0	-0.007	-0.016	26.428	0.002	0.002	0.000	0.000	0.000	0.000
167	A	213	PHE	0	0.015	0.017	19.367	-0.058	-0.058	0.000	0.000	0.000	0.000
168	A	214	ASP	-1	-0.775	-0.900	22.597	-12.038	-12.038	0.000	0.000	0.000	0.000
169	A	215	ASP	-1	-0.808	-0.868	21.205	-13.293	-13.293	0.000	0.000	0.000	0.000
170	A	216	TYR	0	-0.008	0.009	17.059	-0.270	-0.270	0.000	0.000	0.000	0.000
171	A	217	ASP	-1	-0.817	-0.921	15.392	-16.086	-16.086	0.000	0.000	0.000	0.000
172	A	218	GLU	-1	-0.793	-0.860	15.574	-14.264	-14.264	0.000	0.000	0.000	0.000
173	A	219	ARG	1	0.831	0.896	13.393	15.983	15.983	0.000	0.000	0.000	0.000
174	A	220	ASP	-1	-0.809	-0.890	6.935	-33.594	-33.594	0.000	0.000	0.000	0.000
175	A	221	PRO	0	0.035	0.001	7.738	1.128	1.128	0.000	0.000	0.000	0.000
176	A	222	GLN	0	-0.035	-0.023	5.511	-2.371	-2.371	0.000	0.000	0.000	0.000
177	A	223	GLU	-1	-0.876	-0.951	7.791	-20.525	-20.525	0.000	0.000	0.000	0.000
178	A	224	ILE	0	-0.043	-0.008	10.919	1.567	1.567	0.000	0.000	0.000	0.000
179	A	225	LEU	0	-0.016	-0.008	8.652	1.277	1.277	0.000	0.000	0.000	0.000
180	A	226	LYS	1	0.824	0.930	11.767	17.734	17.734	0.000	0.000	0.000	0.000
181	A	227	MET	0	0.019	0.028	13.430	1.160	1.160	0.000	0.000	0.000	0.000
182	A	228	VAL	0	0.017	0.004	15.689	1.090	1.090	0.000	0.000	0.000	0.000
183	A	229	GLU	-1	-0.819	-0.904	15.399	-16.033	-16.033	0.000	0.000	0.000	0.000
184	A	230	ASP	-1	-0.795	-0.893	17.323	-14.272	-14.272	0.000	0.000	0.000	0.000
185	A	231	CYS	0	-0.069	-0.041	19.441	0.819	0.819	0.000	0.000	0.000	0.000
186	A	232	PHE	0	0.017	-0.014	19.159	0.676	0.676	0.000	0.000	0.000	0.000
187	A	233	ASP	-1	-0.852	-0.908	20.620	-12.414	-12.414	0.000	0.000	0.000	0.000
188	A	234	ALA	0	-0.009	0.013	23.325	0.404	0.404	0.000	0.000	0.000	0.000
189	A	235	PHE	0	-0.004	-0.002	25.653	0.533	0.533	0.000	0.000	0.000	0.000
190	A	236	LEU	0	0.003	0.007	27.386	0.383	0.383	0.000	0.000	0.000	0.000
191	A	237	PRO	0	0.034	0.019	27.560	0.414	0.414	0.000	0.000	0.000	0.000
192	A	238	SER	0	-0.019	0.001	29.772	0.393	0.393	0.000	0.000	0.000	0.000
193	A	239	TYR	0	0.025	-0.007	31.640	0.293	0.293	0.000	0.000	0.000	0.000
194	A	240	LEU	0	-0.001	0.000	32.209	0.294	0.294	0.000	0.000	0.000	0.000
195	A	241	THR	0	-0.061	-0.038	34.156	0.337	0.337	0.000	0.000	0.000	0.000
196	A	242	ILE	0	-0.043	-0.019	35.058	0.252	0.252	0.000	0.000	0.000	0.000
197	A	243	VAL	0	0.010	-0.006	37.185	0.240	0.240	0.000	0.000	0.000	0.000
198	A	244	LYS	1	0.944	0.972	36.619	8.150	8.150	0.000	0.000	0.000	0.000
199	A	245	ARG	1	0.795	0.894	39.128	7.663	7.663	0.000	0.000	0.000	0.000
200	A	246	ARG	1	0.819	0.869	42.181	7.034	7.034	0.000	0.000	0.000	0.000
201	A	247	LYS	1	0.820	0.896	41.875	6.950	6.950	0.000	0.000	0.000	0.000
202	A	248	ASP	-1	-0.820	-0.873	44.520	-6.493	-6.493	0.000	0.000	0.000	0.000
203	A	249	MET	0	-0.078	-0.014	47.243	0.083	0.083	0.000	0.000	0.000	0.000
204	A	250	PRO	0	0.048	0.009	49.436	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	251	TYR	0	-0.022	0.001	49.508	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	252	THR	0	-0.030	-0.018	53.231	0.042	0.042	0.000	0.000	0.000	0.000
207	A	253	LYS	1	1.001	0.973	54.141	5.254	5.254	0.000	0.000	0.000	0.000
208	A	254	GLU	-1	-0.851	-0.930	54.647	-5.281	-5.281	0.000	0.000	0.000	0.000
209	A	255	GLU	-1	-0.783	-0.847	52.650	-5.703	-5.703	0.000	0.000	0.000	0.000
210	A	256	GLN	0	-0.016	-0.017	48.301	0.017	0.017	0.000	0.000	0.000	0.000
211	A	257	GLN	0	-0.014	-0.011	50.611	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	258	TRP	0	0.009	0.011	52.546	-0.048	-0.048	0.000	0.000	0.000	0.000
213	A	259	GLN	0	0.048	0.019	47.835	-0.139	-0.139	0.000	0.000	0.000	0.000
214	A	260	ALA	0	0.033	0.022	47.879	-0.115	-0.115	0.000	0.000	0.000	0.000
215	A	261	ILE	0	-0.031	-0.009	48.784	-0.059	-0.059	0.000	0.000	0.000	0.000
216	A	262	ARG	1	0.810	0.928	45.664	6.363	6.363	0.000	0.000	0.000	0.000
217	A	263	ARG	1	0.904	0.966	40.296	7.069	7.069	0.000	0.000	0.000	0.000
218	A	264	GLY	0	-0.018	-0.001	45.027	-0.165	-0.165	0.000	0.000	0.000	0.000
219	A	265	ARG	1	0.906	0.948	42.496	6.808	6.808	0.000	0.000	0.000	0.000

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