FMO DATABASE

FMODB ID: LZGM9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2650150.873006
FMO2-HF: Nuclear repulsion	2561929.866766
FMO2-HF: Total energy	-88221.00624
FMO2-MP2: Total energy	-88478.099209

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.
-58.981	-56.828	0.024	-1.138	-1.039	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 : 0.959 / q_NPA : 0.974

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	0.011	3.386	-3.330	-1.177	0.024	-1.138	-1.039	0.001
4	A	11	PRO	0	0.031	0.014	6.147	-1.542	-1.542	0.000	0.000	0.000	0.000
5	A	12	ILE	0	0.068	0.039	6.592	1.944	1.944	0.000	0.000	0.000	0.000
6	A	13	ARG	1	0.894	0.968	9.030	20.621	20.621	0.000	0.000	0.000	0.000
7	A	14	GLN	0	-0.012	-0.012	10.133	0.322	0.322	0.000	0.000	0.000	0.000
8	A	15	GLN	0	-0.022	-0.012	6.231	3.185	3.185	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.033	0.030	11.372	1.152	1.152	0.000	0.000	0.000	0.000
10	A	17	GLU	-1	-0.804	-0.911	14.320	-13.751	-13.751	0.000	0.000	0.000	0.000
11	A	18	ALA	0	-0.016	-0.013	14.118	0.959	0.959	0.000	0.000	0.000	0.000
12	A	19	LEU	0	-0.010	0.008	15.101	0.882	0.882	0.000	0.000	0.000	0.000
13	A	20	ILE	0	-0.009	-0.010	16.950	0.891	0.891	0.000	0.000	0.000	0.000
14	A	21	ARG	1	0.835	0.904	19.190	13.893	13.893	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.795	0.888	15.929	15.573	15.573	0.000	0.000	0.000	0.000
16	A	23	LYS	1	0.760	0.866	19.605	13.647	13.647	0.000	0.000	0.000	0.000
17	A	24	GLN	0	-0.040	-0.040	22.708	0.254	0.254	0.000	0.000	0.000	0.000
18	A	25	ALA	0	0.004	0.028	24.796	0.474	0.474	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.790	-0.896	21.080	-12.711	-12.711	0.000	0.000	0.000	0.000
20	A	27	ILE	0	-0.001	-0.006	24.777	0.361	0.361	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.036	-0.032	27.912	0.381	0.381	0.000	0.000	0.000	0.000
22	A	29	GLN	0	0.019	0.003	27.813	0.209	0.209	0.000	0.000	0.000	0.000
23	A	30	GLY	0	0.018	0.016	30.202	0.236	0.236	0.000	0.000	0.000	0.000
24	A	31	LEU	0	-0.030	-0.012	31.551	0.283	0.283	0.000	0.000	0.000	0.000
25	A	32	GLU	-1	-0.768	-0.886	34.025	-8.138	-8.138	0.000	0.000	0.000	0.000
26	A	33	SER	0	-0.125	-0.060	34.603	0.243	0.243	0.000	0.000	0.000	0.000
27	A	34	ILE	0	-0.041	-0.021	36.552	0.154	0.154	0.000	0.000	0.000	0.000
28	A	35	ASP	-1	-0.643	-0.801	39.178	-7.009	-7.009	0.000	0.000	0.000	0.000
29	A	36	THR	0	-0.133	-0.070	41.000	0.122	0.122	0.000	0.000	0.000	0.000
30	A	37	VAL	0	-0.017	0.012	41.132	0.021	0.021	0.000	0.000	0.000	0.000
31	A	38	LYS	1	0.831	0.900	36.312	7.877	7.877	0.000	0.000	0.000	0.000
32	A	39	PHE	0	-0.002	-0.017	33.970	0.074	0.074	0.000	0.000	0.000	0.000
33	A	40	HIS	0	-0.013	-0.002	35.832	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	41	ALA	0	-0.028	-0.029	32.761	0.116	0.116	0.000	0.000	0.000	0.000
35	A	51	GLY	0	0.003	0.009	29.157	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	52	GLY	0	-0.025	-0.011	30.055	0.168	0.168	0.000	0.000	0.000	0.000
37	A	53	GLY	0	0.011	0.000	26.940	-0.351	-0.351	0.000	0.000	0.000	0.000
38	A	54	THR	0	-0.031	-0.007	25.259	0.434	0.434	0.000	0.000	0.000	0.000
39	A	55	SER	0	0.046	0.014	28.112	-0.212	-0.212	0.000	0.000	0.000	0.000
40	A	56	MET	0	0.009	0.041	29.853	0.194	0.194	0.000	0.000	0.000	0.000
41	A	57	VAL	0	-0.013	-0.021	32.379	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	58	ILE	0	0.025	0.020	35.813	0.057	0.057	0.000	0.000	0.000	0.000
43	A	59	GLN	0	-0.064	-0.060	38.384	-0.133	-0.133	0.000	0.000	0.000	0.000
44	A	60	ASP	-1	-0.845	-0.907	42.049	-6.570	-6.570	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.013	0.017	42.568	0.076	0.076	0.000	0.000	0.000	0.000
46	A	62	THR	0	-0.075	-0.044	43.590	0.162	0.162	0.000	0.000	0.000	0.000
47	A	63	THR	0	-0.087	-0.060	40.479	0.159	0.159	0.000	0.000	0.000	0.000
48	A	64	PHE	0	-0.041	-0.032	36.863	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	65	GLU	-1	-0.890	-0.927	41.153	-6.530	-6.530	0.000	0.000	0.000	0.000
50	A	66	LYS	1	0.884	0.915	39.679	7.251	7.251	0.000	0.000	0.000	0.000
51	A	67	GLY	0	0.009	0.005	36.615	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	68	GLY	0	-0.006	0.004	34.034	0.114	0.114	0.000	0.000	0.000	0.000
53	A	69	VAL	0	0.019	0.005	27.758	-0.130	-0.130	0.000	0.000	0.000	0.000
54	A	70	ASN	0	-0.027	-0.017	27.781	0.086	0.086	0.000	0.000	0.000	0.000
55	A	71	VAL	0	0.012	0.013	22.336	-0.270	-0.270	0.000	0.000	0.000	0.000
56	A	72	SER	0	0.012	0.008	24.266	0.303	0.303	0.000	0.000	0.000	0.000
57	A	73	VAL	0	-0.027	-0.015	19.725	-0.494	-0.494	0.000	0.000	0.000	0.000
58	A	74	VAL	0	-0.027	-0.001	21.358	0.555	0.555	0.000	0.000	0.000	0.000
59	A	75	TYR	0	0.055	0.030	16.671	-0.999	-0.999	0.000	0.000	0.000	0.000
60	A	76	GLY	0	-0.011	-0.003	21.635	0.620	0.620	0.000	0.000	0.000	0.000
61	A	77	GLN	0	0.000	-0.016	22.778	-0.866	-0.866	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.009	0.020	24.882	0.408	0.408	0.000	0.000	0.000	0.000
63	A	79	SER	0	0.056	0.024	27.379	-0.176	-0.176	0.000	0.000	0.000	0.000
64	A	80	PRO	0	0.074	0.029	30.076	-0.120	-0.120	0.000	0.000	0.000	0.000
65	A	81	ALA	0	-0.021	-0.009	31.343	0.034	0.034	0.000	0.000	0.000	0.000
66	A	82	ALA	0	0.005	0.005	29.976	0.085	0.085	0.000	0.000	0.000	0.000
67	A	83	VAL	0	0.023	-0.006	26.402	-0.080	-0.080	0.000	0.000	0.000	0.000
68	A	84	SER	0	-0.042	-0.017	28.860	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	85	ALA	0	-0.025	-0.016	32.036	0.041	0.041	0.000	0.000	0.000	0.000
70	A	86	MET	0	-0.025	-0.006	26.201	0.085	0.085	0.000	0.000	0.000	0.000
71	A	87	LYS	1	0.883	0.949	24.547	11.489	11.489	0.000	0.000	0.000	0.000
72	A	88	ALA	0	-0.016	-0.007	28.494	-0.185	-0.185	0.000	0.000	0.000	0.000
73	A	89	ASP	-1	-0.857	-0.913	28.038	-10.524	-10.524	0.000	0.000	0.000	0.000
74	A	90	HIS	1	0.757	0.867	22.943	11.589	11.589	0.000	0.000	0.000	0.000
75	A	91	LYS	1	0.754	0.846	20.172	14.564	14.564	0.000	0.000	0.000	0.000
76	A	107	ASP	-1	-0.875	-0.958	28.318	-9.911	-9.911	0.000	0.000	0.000	0.000
77	A	108	GLY	0	-0.046	-0.017	27.792	-0.146	-0.146	0.000	0.000	0.000	0.000
78	A	109	VAL	0	-0.020	-0.005	21.348	-0.339	-0.339	0.000	0.000	0.000	0.000
79	A	110	LYS	1	0.954	0.976	20.570	13.753	13.753	0.000	0.000	0.000	0.000
80	A	111	PHE	0	-0.034	-0.014	18.984	-0.430	-0.430	0.000	0.000	0.000	0.000
81	A	112	PHE	0	0.027	0.009	15.969	0.209	0.209	0.000	0.000	0.000	0.000
82	A	113	ALA	0	0.012	0.007	18.376	-0.219	-0.219	0.000	0.000	0.000	0.000
83	A	114	CYS	0	-0.067	-0.014	17.058	0.163	0.163	0.000	0.000	0.000	0.000
84	A	115	GLY	0	0.096	0.030	20.133	-0.219	-0.219	0.000	0.000	0.000	0.000
85	A	116	LEU	0	-0.029	0.013	21.633	0.308	0.308	0.000	0.000	0.000	0.000
86	A	117	SER	0	-0.048	-0.034	24.099	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	118	MET	0	-0.017	0.008	27.671	0.173	0.173	0.000	0.000	0.000	0.000
88	A	119	VAL	0	-0.022	-0.006	30.263	0.027	0.027	0.000	0.000	0.000	0.000
89	A	120	ILE	0	-0.010	0.000	33.167	0.056	0.056	0.000	0.000	0.000	0.000
90	A	121	HIS	0	0.034	0.012	36.086	0.099	0.099	0.000	0.000	0.000	0.000
91	A	122	PRO	0	0.008	-0.008	39.192	0.061	0.061	0.000	0.000	0.000	0.000
92	A	123	VAL	0	0.024	0.031	41.846	0.075	0.075	0.000	0.000	0.000	0.000
93	A	124	ASN	0	-0.029	-0.016	45.138	0.157	0.157	0.000	0.000	0.000	0.000
94	A	125	PRO	0	0.015	0.005	45.142	-0.143	-0.143	0.000	0.000	0.000	0.000
95	A	126	HIS	0	0.005	-0.002	46.221	-0.143	-0.143	0.000	0.000	0.000	0.000
96	A	127	ALA	0	0.008	0.005	41.260	-0.105	-0.105	0.000	0.000	0.000	0.000
97	A	128	PRO	0	-0.025	-0.006	38.183	0.043	0.043	0.000	0.000	0.000	0.000
98	A	129	THR	0	0.029	0.020	37.318	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	130	THR	0	-0.068	-0.038	32.813	-0.139	-0.139	0.000	0.000	0.000	0.000
100	A	131	HIS	0	-0.043	-0.051	32.390	0.256	0.256	0.000	0.000	0.000	0.000
101	A	132	LEU	0	0.000	0.011	24.950	-0.113	-0.113	0.000	0.000	0.000	0.000
102	A	133	ASN	0	-0.020	-0.014	24.888	-0.249	-0.249	0.000	0.000	0.000	0.000
103	A	134	TYR	0	0.040	0.029	20.211	-0.135	-0.135	0.000	0.000	0.000	0.000
104	A	135	ARG	1	0.787	0.875	20.475	11.657	11.657	0.000	0.000	0.000	0.000
105	A	136	TYR	0	-0.029	-0.047	11.992	-0.481	-0.481	0.000	0.000	0.000	0.000
106	A	137	PHE	0	0.014	0.010	17.117	0.675	0.675	0.000	0.000	0.000	0.000
107	A	138	GLU	-1	-0.729	-0.843	12.143	-21.574	-21.574	0.000	0.000	0.000	0.000
108	A	139	THR	0	-0.008	-0.011	15.895	0.762	0.762	0.000	0.000	0.000	0.000
109	A	140	TRP	0	-0.046	-0.043	12.239	-0.957	-0.957	0.000	0.000	0.000	0.000
110	A	141	ASN	0	-0.029	-0.036	17.292	0.794	0.794	0.000	0.000	0.000	0.000
111	A	142	GLN	0	-0.018	-0.014	17.772	0.266	0.266	0.000	0.000	0.000	0.000
112	A	143	ASP	-1	-0.844	-0.907	13.227	-19.938	-19.938	0.000	0.000	0.000	0.000
113	A	144	GLY	0	0.023	0.025	11.221	-0.316	-0.316	0.000	0.000	0.000	0.000
114	A	145	THR	0	-0.122	-0.089	7.940	-4.250	-4.250	0.000	0.000	0.000	0.000
115	A	146	PRO	0	-0.017	0.004	10.434	0.910	0.910	0.000	0.000	0.000	0.000
116	A	147	GLN	0	0.022	0.005	13.235	0.770	0.770	0.000	0.000	0.000	0.000
117	A	148	THR	0	-0.035	-0.012	16.517	0.236	0.236	0.000	0.000	0.000	0.000
118	A	149	TRP	0	0.011	0.005	12.255	-0.058	-0.058	0.000	0.000	0.000	0.000
119	A	150	TRP	0	-0.025	0.007	15.780	0.065	0.065	0.000	0.000	0.000	0.000
120	A	151	PHE	0	0.019	-0.003	12.368	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	152	GLY	0	0.007	-0.003	17.931	0.427	0.427	0.000	0.000	0.000	0.000
122	A	153	GLY	0	-0.040	-0.033	21.071	-0.352	-0.352	0.000	0.000	0.000	0.000
123	A	154	GLY	0	0.002	0.008	23.286	0.254	0.254	0.000	0.000	0.000	0.000
124	A	155	ALA	0	0.013	0.014	26.134	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	156	ASP	-1	-0.848	-0.897	28.730	-8.550	-8.550	0.000	0.000	0.000	0.000
126	A	157	LEU	0	0.024	0.033	32.476	0.050	0.050	0.000	0.000	0.000	0.000
127	A	158	THR	0	-0.025	-0.036	35.796	0.133	0.133	0.000	0.000	0.000	0.000
128	A	159	PRO	0	-0.018	-0.011	38.806	0.080	0.080	0.000	0.000	0.000	0.000
129	A	160	SER	0	0.018	0.014	41.820	0.059	0.059	0.000	0.000	0.000	0.000
130	A	161	TYR	0	-0.009	-0.034	45.139	0.117	0.117	0.000	0.000	0.000	0.000
131	A	162	LEU	0	-0.060	-0.031	42.638	-0.173	-0.173	0.000	0.000	0.000	0.000
132	A	163	TYR	0	0.007	-0.010	42.906	0.161	0.161	0.000	0.000	0.000	0.000
133	A	164	GLU	-1	-0.816	-0.905	40.199	-7.617	-7.617	0.000	0.000	0.000	0.000
134	A	165	GLU	-1	-0.790	-0.885	40.093	-7.005	-7.005	0.000	0.000	0.000	0.000
135	A	166	ASP	-1	-0.780	-0.860	38.174	-7.535	-7.535	0.000	0.000	0.000	0.000
136	A	167	GLY	0	0.017	0.008	36.502	-0.248	-0.248	0.000	0.000	0.000	0.000
137	A	168	GLN	0	-0.034	-0.039	35.436	-0.305	-0.305	0.000	0.000	0.000	0.000
138	A	169	LEU	0	-0.015	0.005	33.622	-0.231	-0.231	0.000	0.000	0.000	0.000
139	A	170	PHE	0	0.034	0.003	30.812	-0.311	-0.311	0.000	0.000	0.000	0.000
140	A	171	HIS	0	-0.049	-0.016	30.717	-0.566	-0.566	0.000	0.000	0.000	0.000
141	A	172	GLN	0	-0.055	-0.030	30.146	-0.128	-0.128	0.000	0.000	0.000	0.000
142	A	173	LEU	0	0.013	0.002	28.278	-0.287	-0.287	0.000	0.000	0.000	0.000
143	A	174	HIS	0	-0.035	-0.039	25.850	-0.614	-0.614	0.000	0.000	0.000	0.000
144	A	175	LYS	1	0.799	0.880	25.282	9.701	9.701	0.000	0.000	0.000	0.000
145	A	176	ASP	-1	-0.810	-0.889	25.170	-10.430	-10.430	0.000	0.000	0.000	0.000
146	A	177	ALA	0	-0.069	-0.024	22.073	-0.405	-0.405	0.000	0.000	0.000	0.000
147	A	178	LEU	0	0.036	0.002	20.842	-0.595	-0.595	0.000	0.000	0.000	0.000
148	A	179	ASP	-1	-0.779	-0.905	20.974	-11.433	-11.433	0.000	0.000	0.000	0.000
149	A	180	LYS	1	0.756	0.889	18.832	12.903	12.903	0.000	0.000	0.000	0.000
150	A	181	HIS	0	-0.075	-0.038	14.525	-1.082	-1.082	0.000	0.000	0.000	0.000
151	A	182	ASP	-1	-0.753	-0.866	18.109	-13.922	-13.922	0.000	0.000	0.000	0.000
152	A	183	THR	0	-0.008	-0.002	21.294	0.109	0.109	0.000	0.000	0.000	0.000
153	A	184	ALA	0	-0.033	-0.008	24.079	0.523	0.523	0.000	0.000	0.000	0.000
154	A	185	LEU	0	-0.050	-0.014	19.033	0.248	0.248	0.000	0.000	0.000	0.000
155	A	186	TYR	0	0.092	0.036	23.665	0.451	0.451	0.000	0.000	0.000	0.000
156	A	187	PRO	0	-0.059	-0.046	26.473	0.308	0.308	0.000	0.000	0.000	0.000
157	A	188	ARG	1	0.781	0.865	21.665	12.850	12.850	0.000	0.000	0.000	0.000
158	A	189	PHE	0	0.028	0.016	21.076	0.028	0.028	0.000	0.000	0.000	0.000
159	A	190	LYS	1	0.881	0.960	26.997	9.117	9.117	0.000	0.000	0.000	0.000
160	A	191	LYS	1	0.923	0.963	30.170	8.606	8.606	0.000	0.000	0.000	0.000
161	A	207	GLY	0	0.022	0.010	40.946	0.057	0.057	0.000	0.000	0.000	0.000
162	A	208	ILE	0	-0.024	-0.001	35.823	0.053	0.053	0.000	0.000	0.000	0.000
163	A	209	GLY	0	0.006	0.015	35.097	-0.125	-0.125	0.000	0.000	0.000	0.000
164	A	210	GLY	0	0.052	0.005	31.320	0.021	0.021	0.000	0.000	0.000	0.000
165	A	211	ILE	0	-0.032	-0.006	24.524	0.048	0.048	0.000	0.000	0.000	0.000
166	A	212	PHE	0	-0.009	-0.019	26.644	0.007	0.007	0.000	0.000	0.000	0.000
167	A	213	PHE	0	0.024	0.021	19.378	-0.062	-0.062	0.000	0.000	0.000	0.000
168	A	214	ASP	-1	-0.744	-0.882	22.779	-12.121	-12.121	0.000	0.000	0.000	0.000
169	A	215	ASP	-1	-0.776	-0.851	21.326	-13.212	-13.212	0.000	0.000	0.000	0.000
170	A	216	TYR	0	-0.012	0.005	16.888	-0.293	-0.293	0.000	0.000	0.000	0.000
171	A	217	ASP	-1	-0.782	-0.908	15.456	-16.112	-16.112	0.000	0.000	0.000	0.000
172	A	218	GLU	-1	-0.811	-0.868	15.207	-14.555	-14.555	0.000	0.000	0.000	0.000
173	A	219	ARG	1	0.826	0.903	12.992	16.179	16.179	0.000	0.000	0.000	0.000
174	A	220	ASP	-1	-0.810	-0.898	6.491	-34.332	-34.332	0.000	0.000	0.000	0.000
175	A	221	PRO	0	0.029	0.003	7.980	1.256	1.256	0.000	0.000	0.000	0.000
176	A	222	GLN	0	-0.039	-0.017	5.348	-2.069	-2.069	0.000	0.000	0.000	0.000
177	A	223	GLU	-1	-0.892	-0.954	7.769	-20.061	-20.061	0.000	0.000	0.000	0.000
178	A	224	ILE	0	-0.025	-0.007	10.897	1.453	1.453	0.000	0.000	0.000	0.000
179	A	225	LEU	0	-0.019	-0.004	8.839	1.290	1.290	0.000	0.000	0.000	0.000
180	A	226	LYS	1	0.813	0.913	11.886	17.354	17.354	0.000	0.000	0.000	0.000
181	A	227	MET	0	0.013	0.026	13.506	1.150	1.150	0.000	0.000	0.000	0.000
182	A	228	VAL	0	0.027	0.005	15.818	1.056	1.056	0.000	0.000	0.000	0.000
183	A	229	GLU	-1	-0.813	-0.893	15.974	-15.515	-15.515	0.000	0.000	0.000	0.000
184	A	230	ASP	-1	-0.795	-0.891	17.445	-14.093	-14.093	0.000	0.000	0.000	0.000
185	A	231	CYS	0	-0.063	-0.037	19.635	0.771	0.771	0.000	0.000	0.000	0.000
186	A	232	PHE	0	0.019	-0.006	19.359	0.628	0.628	0.000	0.000	0.000	0.000
187	A	233	ASP	-1	-0.838	-0.908	20.895	-12.217	-12.217	0.000	0.000	0.000	0.000
188	A	234	ALA	0	-0.003	0.018	23.518	0.352	0.352	0.000	0.000	0.000	0.000
189	A	235	PHE	0	0.007	0.011	25.914	0.482	0.482	0.000	0.000	0.000	0.000
190	A	236	LEU	0	0.003	0.006	27.292	0.374	0.374	0.000	0.000	0.000	0.000
191	A	237	PRO	0	0.016	0.004	27.387	0.398	0.398	0.000	0.000	0.000	0.000
192	A	238	SER	0	-0.012	0.008	29.905	0.368	0.368	0.000	0.000	0.000	0.000
193	A	239	TYR	0	0.027	-0.012	31.768	0.292	0.292	0.000	0.000	0.000	0.000
194	A	240	LEU	0	0.005	0.007	32.089	0.276	0.276	0.000	0.000	0.000	0.000
195	A	241	THR	0	-0.058	-0.040	34.036	0.318	0.318	0.000	0.000	0.000	0.000
196	A	242	ILE	0	-0.055	-0.020	34.950	0.239	0.239	0.000	0.000	0.000	0.000
197	A	243	VAL	0	0.022	0.011	37.370	0.229	0.229	0.000	0.000	0.000	0.000
198	A	244	LYS	1	0.937	0.968	36.157	8.212	8.212	0.000	0.000	0.000	0.000
199	A	245	ARG	1	0.782	0.890	38.887	7.652	7.652	0.000	0.000	0.000	0.000
200	A	246	ARG	1	0.793	0.848	41.961	7.028	7.028	0.000	0.000	0.000	0.000
201	A	247	LYS	1	0.829	0.901	42.154	6.919	6.919	0.000	0.000	0.000	0.000
202	A	248	ASP	-1	-0.813	-0.870	44.624	-6.469	-6.469	0.000	0.000	0.000	0.000
203	A	249	MET	0	-0.056	-0.003	47.379	0.086	0.086	0.000	0.000	0.000	0.000
204	A	250	PRO	0	0.031	0.002	49.608	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	251	TYR	0	-0.021	0.003	49.940	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	252	THR	0	-0.011	-0.016	53.441	0.047	0.047	0.000	0.000	0.000	0.000
207	A	253	LYS	1	1.017	0.992	54.233	5.207	5.207	0.000	0.000	0.000	0.000
208	A	254	GLU	-1	-0.873	-0.932	54.953	-5.287	-5.287	0.000	0.000	0.000	0.000
209	A	255	GLU	-1	-0.768	-0.835	52.846	-5.680	-5.680	0.000	0.000	0.000	0.000
210	A	256	GLN	0	-0.010	-0.007	48.842	0.030	0.030	0.000	0.000	0.000	0.000
211	A	257	GLN	0	-0.021	-0.022	50.793	-0.053	-0.053	0.000	0.000	0.000	0.000
212	A	258	TRP	0	-0.004	0.002	52.703	-0.054	-0.054	0.000	0.000	0.000	0.000
213	A	259	GLN	0	0.041	0.016	48.205	-0.117	-0.117	0.000	0.000	0.000	0.000
214	A	260	ALA	0	0.021	0.014	47.978	-0.122	-0.122	0.000	0.000	0.000	0.000
215	A	261	ILE	0	-0.034	-0.019	48.798	-0.065	-0.065	0.000	0.000	0.000	0.000
216	A	262	ARG	1	0.783	0.894	45.410	6.371	6.371	0.000	0.000	0.000	0.000
217	A	263	ARG	1	0.889	0.951	40.385	7.040	7.040	0.000	0.000	0.000	0.000
218	A	264	GLY	0	0.031	0.036	45.147	-0.167	-0.167	0.000	0.000	0.000	0.000
219	A	265	ARG	1	0.846	0.912	42.602	6.833	6.833	0.000	0.000	0.000	0.000

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