FMO DATABASE

FMODB ID: 3QK1L

Calculation Name: 1FLK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FLK

Chain ID: A

ChEMBL ID:

UniProt ID: Q13114

Base Structure: X-ray

Registration Date: 2023-03-13

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2110346.161184
FMO2-HF: Nuclear repulsion	2028069.314999
FMO2-HF: Total energy	-82276.846185
FMO2-MP2: Total energy	-82513.20944

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:300:LEU)

Summations of interaction energy for fragment #1(A:300:LEU)

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.
-6.1	-11.525	21.413	-1.366	-14.621	-0.036

Interaction energy analysis for fragmet #1(A:300:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.004

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	302	SER	0	-0.027	-0.015	3.806	-2.944	-1.772	-0.008	-0.467	-0.697	0.002
4	A	303	VAL	0	-0.087	-0.083	2.071	-0.481	-0.171	3.963	-1.156	-3.118	0.007
5	A	304	ASP	-1	-0.771	-0.902	1.938	-10.637	-12.145	16.327	-7.109	-7.709	-0.028
6	A	305	LYS	1	0.887	0.938	2.502	9.649	1.709	-0.009	8.725	-0.776	-0.007
7	A	306	SER	0	-0.092	-0.004	4.853	0.341	0.341	0.000	0.000	0.000	0.000
8	A	307	ALA	0	-0.030	-0.021	2.411	-0.341	0.356	0.426	-0.328	-0.795	0.002
9	A	308	GLY	0	0.119	0.056	2.690	-3.488	-1.693	0.715	-1.029	-1.481	-0.012
10	A	309	GLN	0	-0.029	0.018	4.410	0.259	0.308	-0.001	-0.002	-0.045	0.000
11	A	310	VAL	0	0.028	-0.017	7.145	0.329	0.329	0.000	0.000	0.000	0.000
12	A	311	ALA	0	0.015	0.005	8.126	0.191	0.191	0.000	0.000	0.000	0.000
13	A	312	ARG	1	0.915	0.972	9.854	0.774	0.774	0.000	0.000	0.000	0.000
14	A	313	ASN	0	0.039	0.004	11.767	0.164	0.164	0.000	0.000	0.000	0.000
15	A	314	THR	0	0.015	-0.015	12.511	0.085	0.085	0.000	0.000	0.000	0.000
16	A	315	GLY	0	0.024	0.021	14.529	0.041	0.041	0.000	0.000	0.000	0.000
17	A	316	LEU	0	-0.077	-0.003	16.010	0.059	0.059	0.000	0.000	0.000	0.000
18	A	317	LEU	0	-0.001	0.013	16.325	0.043	0.043	0.000	0.000	0.000	0.000
19	A	318	GLU	-1	-0.832	-0.916	17.177	-0.488	-0.488	0.000	0.000	0.000	0.000
20	A	319	SER	0	-0.010	-0.028	20.119	0.033	0.033	0.000	0.000	0.000	0.000
21	A	320	GLN	0	-0.064	-0.039	22.442	0.049	0.049	0.000	0.000	0.000	0.000
22	A	321	LEU	0	0.015	0.002	21.986	0.023	0.023	0.000	0.000	0.000	0.000
23	A	322	SER	0	0.015	0.002	24.659	0.017	0.017	0.000	0.000	0.000	0.000
24	A	323	ARG	1	0.868	0.945	26.461	0.223	0.223	0.000	0.000	0.000	0.000
25	A	324	HIS	0	-0.008	-0.023	27.537	0.022	0.022	0.000	0.000	0.000	0.000
26	A	325	ASP	-1	-0.881	-0.930	28.715	-0.200	-0.200	0.000	0.000	0.000	0.000
27	A	326	GLN	0	0.056	0.026	30.392	0.004	0.004	0.000	0.000	0.000	0.000
28	A	327	MET	0	-0.029	0.055	32.849	0.015	0.015	0.000	0.000	0.000	0.000
29	A	328	LEU	0	0.056	0.030	32.176	0.011	0.011	0.000	0.000	0.000	0.000
30	A	329	SER	0	-0.007	-0.009	35.126	0.006	0.006	0.000	0.000	0.000	0.000
31	A	330	VAL	0	-0.011	-0.032	36.925	0.009	0.009	0.000	0.000	0.000	0.000
32	A	331	HIS	0	-0.136	-0.115	37.801	0.011	0.011	0.000	0.000	0.000	0.000
33	A	332	ASP	-1	-0.896	-0.945	39.084	-0.114	-0.114	0.000	0.000	0.000	0.000
34	A	333	ILE	0	-0.042	-0.019	40.481	0.005	0.005	0.000	0.000	0.000	0.000
35	A	334	ARG	1	0.899	0.957	41.987	0.106	0.106	0.000	0.000	0.000	0.000
36	A	335	LEU	0	-0.033	-0.020	42.713	0.005	0.005	0.000	0.000	0.000	0.000
37	A	336	ALA	0	0.059	0.042	45.492	0.005	0.005	0.000	0.000	0.000	0.000
38	A	337	ASP	-1	-0.929	-0.965	47.124	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	338	MET	0	-0.075	-0.048	47.450	0.005	0.005	0.000	0.000	0.000	0.000
40	A	339	ASP	-1	-0.835	-0.897	49.884	-0.076	-0.076	0.000	0.000	0.000	0.000
41	A	340	LEU	0	0.024	0.011	52.589	0.004	0.004	0.000	0.000	0.000	0.000
42	A	341	ARG	1	0.929	0.964	51.856	0.074	0.074	0.000	0.000	0.000	0.000
43	A	342	PHE	0	0.020	0.010	53.099	0.003	0.003	0.000	0.000	0.000	0.000
44	A	343	GLN	0	0.003	0.019	56.153	0.001	0.001	0.000	0.000	0.000	0.000
45	A	344	VAL	0	-0.108	-0.073	57.613	0.003	0.003	0.000	0.000	0.000	0.000
46	A	345	LEU	0	-0.028	-0.015	59.357	0.002	0.002	0.000	0.000	0.000	0.000
47	A	346	GLU	-1	-0.938	-0.980	58.765	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	347	THR	0	-0.110	-0.052	62.360	0.002	0.002	0.000	0.000	0.000	0.000
49	A	348	ALA	0	0.019	0.035	64.255	0.001	0.001	0.000	0.000	0.000	0.000
50	A	349	SER	0	-0.038	-0.046	65.898	0.000	0.000	0.000	0.000	0.000	0.000
51	A	350	TYR	0	0.003	-0.018	64.756	0.000	0.000	0.000	0.000	0.000	0.000
52	A	351	ASN	0	0.060	0.027	71.373	0.000	0.000	0.000	0.000	0.000	0.000
53	A	352	GLY	0	0.052	0.020	73.703	0.001	0.001	0.000	0.000	0.000	0.000
54	A	353	VAL	0	-0.086	-0.032	74.951	0.000	0.000	0.000	0.000	0.000	0.000
55	A	354	LEU	0	0.049	0.052	68.155	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	355	ILE	0	-0.007	-0.015	70.609	0.001	0.001	0.000	0.000	0.000	0.000
57	A	356	TRP	0	0.075	0.039	63.501	0.000	0.000	0.000	0.000	0.000	0.000
58	A	357	LYS	1	0.873	0.929	64.658	0.051	0.051	0.000	0.000	0.000	0.000
59	A	358	ILE	0	-0.026	-0.003	64.073	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	359	ARG	1	0.999	0.988	61.048	0.057	0.057	0.000	0.000	0.000	0.000
61	A	360	ASP	-1	-0.837	-0.912	58.959	-0.062	-0.062	0.000	0.000	0.000	0.000
62	A	361	TYR	0	-0.055	-0.061	62.556	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	362	LYS	1	1.053	1.019	64.135	0.049	0.049	0.000	0.000	0.000	0.000
64	A	363	ARG	1	0.903	0.965	56.347	0.065	0.065	0.000	0.000	0.000	0.000
65	A	364	ARG	1	0.891	0.955	58.116	0.059	0.059	0.000	0.000	0.000	0.000
66	A	365	LYS	1	0.818	0.903	61.940	0.045	0.045	0.000	0.000	0.000	0.000
67	A	366	GLN	0	-0.005	-0.033	61.713	0.002	0.002	0.000	0.000	0.000	0.000
68	A	367	GLU	-1	-0.872	-0.941	57.417	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	368	ALA	0	-0.011	0.018	60.583	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	369	VAL	0	-0.042	-0.033	63.507	0.000	0.000	0.000	0.000	0.000	0.000
71	A	370	MET	0	-0.093	-0.037	58.424	0.000	0.000	0.000	0.000	0.000	0.000
72	A	371	GLY	0	0.018	0.005	59.451	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	372	LYS	1	0.951	0.981	54.676	0.067	0.067	0.000	0.000	0.000	0.000
74	A	373	THR	0	-0.035	-0.035	56.777	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	374	LEU	0	-0.007	0.014	59.348	0.002	0.002	0.000	0.000	0.000	0.000
76	A	375	SER	0	-0.035	-0.028	61.977	0.002	0.002	0.000	0.000	0.000	0.000
77	A	376	LEU	0	-0.034	-0.012	60.891	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	377	TYR	0	0.057	0.010	61.360	0.002	0.002	0.000	0.000	0.000	0.000
79	A	378	SER	0	-0.011	-0.001	62.638	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	379	GLN	0	-0.020	-0.003	62.415	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	380	PRO	0	-0.021	-0.041	61.803	0.002	0.002	0.000	0.000	0.000	0.000
82	A	381	PHE	0	-0.024	0.015	64.838	0.000	0.000	0.000	0.000	0.000	0.000
83	A	382	TYR	0	0.019	0.002	64.048	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	383	THR	0	0.034	0.006	70.624	0.000	0.000	0.000	0.000	0.000	0.000
85	A	384	GLY	0	0.105	0.056	72.627	0.001	0.001	0.000	0.000	0.000	0.000
86	A	385	TYR	0	-0.026	-0.025	68.719	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	386	PHE	0	-0.024	0.000	67.056	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	387	GLY	0	-0.002	0.012	70.551	0.001	0.001	0.000	0.000	0.000	0.000
89	A	388	TYR	0	-0.006	-0.021	70.521	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	389	LYS	1	0.974	1.004	61.734	0.055	0.055	0.000	0.000	0.000	0.000
91	A	390	MET	0	-0.109	-0.040	68.303	0.001	0.001	0.000	0.000	0.000	0.000
92	A	391	CYS	0	0.042	-0.010	65.694	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	392	ALA	0	0.001	0.022	67.436	0.001	0.001	0.000	0.000	0.000	0.000
94	A	393	ARG	1	0.903	0.961	62.894	0.051	0.051	0.000	0.000	0.000	0.000
95	A	394	VAL	0	0.017	0.009	65.968	0.002	0.002	0.000	0.000	0.000	0.000
96	A	395	TYR	0	0.040	0.023	65.570	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	396	LEU	0	0.004	0.004	64.411	0.002	0.002	0.000	0.000	0.000	0.000
98	A	397	ASN	0	0.035	0.022	66.896	0.002	0.002	0.000	0.000	0.000	0.000
99	A	398	GLY	0	0.043	0.028	68.710	0.000	0.000	0.000	0.000	0.000	0.000
100	A	399	ASP	-1	-0.936	-1.009	68.427	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	400	GLY	0	0.022	0.016	70.740	0.001	0.001	0.000	0.000	0.000	0.000
102	A	401	MET	0	0.052	0.009	73.344	0.000	0.000	0.000	0.000	0.000	0.000
103	A	402	GLY	0	0.015	-0.009	75.488	0.001	0.001	0.000	0.000	0.000	0.000
104	A	403	LYS	1	0.896	0.961	67.572	0.046	0.046	0.000	0.000	0.000	0.000
105	A	404	GLY	0	-0.054	-0.013	71.104	0.001	0.001	0.000	0.000	0.000	0.000
106	A	405	THR	0	-0.008	-0.002	72.030	0.001	0.001	0.000	0.000	0.000	0.000
107	A	406	HIS	0	0.002	0.013	74.090	0.001	0.001	0.000	0.000	0.000	0.000
108	A	407	LEU	0	-0.002	0.017	70.371	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	408	SER	0	-0.016	-0.004	70.264	0.001	0.001	0.000	0.000	0.000	0.000
110	A	409	LEU	0	0.014	0.008	70.640	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	410	PHE	0	-0.018	0.015	69.736	0.001	0.001	0.000	0.000	0.000	0.000
112	A	411	PHE	0	0.031	0.009	70.883	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	412	VAL	0	-0.004	-0.012	66.344	0.000	0.000	0.000	0.000	0.000	0.000
114	A	413	ILE	0	0.047	0.032	69.007	0.000	0.000	0.000	0.000	0.000	0.000
115	A	414	MET	0	-0.054	-0.025	62.238	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	415	ARG	1	0.978	0.986	58.960	0.058	0.058	0.000	0.000	0.000	0.000
117	A	416	GLY	0	-0.044	-0.023	64.190	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	417	GLU	-1	-0.955	-0.981	60.949	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	418	TYR	0	0.021	-0.001	64.474	0.000	0.000	0.000	0.000	0.000	0.000
120	A	419	ASP	-1	-0.833	-0.904	67.451	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	420	ALA	0	-0.069	-0.061	68.891	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	421	LEU	0	0.016	0.014	70.895	0.001	0.001	0.000	0.000	0.000	0.000
123	A	422	LEU	0	-0.041	0.004	71.943	0.001	0.001	0.000	0.000	0.000	0.000
124	A	423	PRO	0	0.001	0.000	75.248	0.000	0.000	0.000	0.000	0.000	0.000
125	A	424	TRP	0	0.030	0.043	71.706	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	425	PRO	0	-0.042	-0.043	77.376	0.001	0.001	0.000	0.000	0.000	0.000
127	A	426	PHE	0	0.038	0.018	74.470	0.001	0.001	0.000	0.000	0.000	0.000
128	A	427	LYS	1	0.899	0.942	77.410	0.032	0.032	0.000	0.000	0.000	0.000
129	A	428	GLN	0	0.040	0.049	78.410	0.001	0.001	0.000	0.000	0.000	0.000
130	A	429	LYS	1	0.954	0.965	79.664	0.030	0.030	0.000	0.000	0.000	0.000
131	A	430	VAL	0	0.053	0.034	76.478	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	431	THR	0	0.004	-0.003	78.569	0.001	0.001	0.000	0.000	0.000	0.000
133	A	432	LEU	0	-0.032	0.035	75.126	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	433	MET	0	0.020	-0.020	76.280	0.001	0.001	0.000	0.000	0.000	0.000
135	A	434	LEU	0	0.003	0.010	73.573	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	435	MET	0	-0.029	-0.011	74.666	0.001	0.001	0.000	0.000	0.000	0.000
137	A	436	ASP	-1	-0.733	-0.840	75.925	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	437	GLN	0	-0.030	-0.001	72.119	0.000	0.000	0.000	0.000	0.000	0.000
139	A	438	GLY	0	0.034	-0.021	77.189	0.000	0.000	0.000	0.000	0.000	0.000
140	A	439	SER	0	-0.018	-0.034	80.334	0.000	0.000	0.000	0.000	0.000	0.000
141	A	440	SER	0	-0.010	0.013	82.874	0.001	0.001	0.000	0.000	0.000	0.000
142	A	441	ARG	1	0.824	0.965	80.747	0.034	0.034	0.000	0.000	0.000	0.000
143	A	442	ARG	1	0.998	0.998	83.281	0.031	0.031	0.000	0.000	0.000	0.000
144	A	443	HIS	0	0.095	0.011	79.430	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	444	LEU	0	-0.051	-0.011	78.530	0.001	0.001	0.000	0.000	0.000	0.000
146	A	445	GLY	0	0.012	0.003	79.382	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	446	ASP	-1	-0.890	-0.941	80.903	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	447	ALA	0	-0.048	-0.029	80.807	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	448	PHE	0	0.015	-0.001	76.492	0.000	0.000	0.000	0.000	0.000	0.000
150	A	449	LYS	1	0.947	0.964	81.592	0.030	0.030	0.000	0.000	0.000	0.000
151	A	450	PRO	0	-0.003	0.006	78.628	0.000	0.000	0.000	0.000	0.000	0.000
152	A	451	ASP	-1	-0.823	-0.904	80.038	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	452	PRO	0	-0.057	-0.028	80.105	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	453	ASN	0	0.003	-0.010	80.252	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	454	SER	0	0.054	0.039	76.763	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	455	SER	0	-0.022	-0.048	72.748	0.000	0.000	0.000	0.000	0.000	0.000
157	A	456	SER	0	-0.105	-0.078	72.467	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	457	PHE	0	0.052	0.018	73.062	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	458	LYS	1	0.897	0.964	73.074	0.038	0.038	0.000	0.000	0.000	0.000
160	A	459	LYS	1	0.983	0.998	68.098	0.044	0.044	0.000	0.000	0.000	0.000
161	A	460	PRO	0	-0.029	0.010	66.900	0.000	0.000	0.000	0.000	0.000	0.000
162	A	461	THR	0	-0.013	0.016	65.042	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	462	GLY	0	0.007	-0.004	62.662	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	463	GLU	-1	-0.935	-0.979	57.456	-0.063	-0.063	0.000	0.000	0.000	0.000
165	A	464	MET	0	-0.004	-0.005	60.237	0.002	0.002	0.000	0.000	0.000	0.000
166	A	465	ASN	0	0.003	0.009	64.640	0.001	0.001	0.000	0.000	0.000	0.000
167	A	466	ILE	0	0.065	0.030	67.317	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	467	ALA	0	-0.030	0.012	68.222	0.001	0.001	0.000	0.000	0.000	0.000
169	A	468	SER	0	-0.012	-0.016	70.162	0.001	0.001	0.000	0.000	0.000	0.000
170	A	469	GLY	0	0.016	-0.024	73.805	0.001	0.001	0.000	0.000	0.000	0.000
171	A	470	CYS	0	0.004	-0.004	74.793	0.001	0.001	0.000	0.000	0.000	0.000
172	A	471	PRO	0	0.000	-0.006	74.310	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	472	VAL	0	-0.013	0.011	75.008	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	473	PHE	0	-0.043	0.010	75.846	0.001	0.001	0.000	0.000	0.000	0.000
175	A	474	VAL	0	0.035	0.005	76.619	0.001	0.001	0.000	0.000	0.000	0.000
176	A	475	ALA	0	0.094	0.042	76.353	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	476	GLN	0	0.051	0.013	71.126	0.000	0.000	0.000	0.000	0.000	0.000
178	A	477	THR	0	-0.004	-0.001	75.182	0.000	0.000	0.000	0.000	0.000	0.000
179	A	478	VAL	0	-0.013	-0.002	77.666	0.001	0.001	0.000	0.000	0.000	0.000
180	A	479	LEU	0	-0.037	-0.030	72.439	0.000	0.000	0.000	0.000	0.000	0.000
181	A	480	GLU	-1	-0.802	-0.926	71.101	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	481	ASN	0	-0.063	-0.003	74.857	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	482	GLY	0	-0.051	-0.044	77.381	0.001	0.001	0.000	0.000	0.000	0.000
184	A	483	THR	0	-0.076	-0.095	76.769	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	484	TYR	0	-0.029	-0.007	75.266	0.000	0.000	0.000	0.000	0.000	0.000
186	A	485	ILE	0	-0.024	0.052	70.285	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	486	LYS	1	0.914	0.966	71.371	0.039	0.039	0.000	0.000	0.000	0.000
188	A	487	ASP	-1	-0.895	-0.953	67.631	-0.044	-0.044	0.000	0.000	0.000	0.000
189	A	488	ASP	-1	-0.830	-0.917	63.596	-0.053	-0.053	0.000	0.000	0.000	0.000
190	A	489	THR	0	-0.105	-0.041	65.243	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	490	ILE	0	0.055	0.035	67.532	0.001	0.001	0.000	0.000	0.000	0.000
192	A	491	PHE	0	0.014	-0.016	68.654	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	492	ILE	0	0.009	0.018	69.871	0.001	0.001	0.000	0.000	0.000	0.000
194	A	493	LYS	1	0.894	0.948	71.715	0.036	0.036	0.000	0.000	0.000	0.000
195	A	494	VAL	0	0.015	-0.007	71.764	0.000	0.000	0.000	0.000	0.000	0.000
196	A	495	ILE	0	-0.072	-0.051	74.996	0.000	0.000	0.000	0.000	0.000	0.000
197	A	496	VAL	0	0.008	0.011	74.456	0.001	0.001	0.000	0.000	0.000	0.000
198	A	497	ASP	-1	-0.905	-0.959	77.705	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	498	THR	0	0.007	-0.010	76.836	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	499	SER	0	0.042	0.032	80.144	0.000	0.000	0.000	0.000	0.000	0.000
201	A	500	ASP	-1	-0.976	-0.959	83.320	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	501	LEU	0	-0.110	-0.082	79.752	0.000	0.000	0.000	0.000	0.000	0.000
203	A	502	PRO	0	-0.030	-0.012	81.625	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	503	ASP	-1	-0.907	-0.941	77.686	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	504	PRO	0	-0.059	-0.022	78.596	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:300:LEU)