FMO DATABASE

FMODB ID: LJQK9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2108564.177566
FMO2-HF: Nuclear repulsion	2026284.777793
FMO2-HF: Total energy	-82279.399773
FMO2-MP2: Total energy	-82515.434969

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.
-8.821	-3.49	7.098	-2.521	-9.906	-0.022

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 : -0.005 / q_NPA : -0.016

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	-0.047	-0.019	3.806	-2.774	-1.592	-0.007	-0.456	-0.720	0.001
4	A	303	VAL	0	-0.088	-0.082	2.479	-0.910	0.465	1.929	-0.743	-2.560	0.001
5	A	304	ASP	-1	-0.833	-0.907	2.211	-7.513	-4.791	4.215	-2.829	-4.108	-0.010
6	A	305	LYS	1	0.907	0.957	2.869	3.977	1.990	0.026	2.535	-0.574	-0.002
7	A	306	SER	0	-0.061	-0.017	5.082	0.358	0.358	0.000	0.000	0.000	0.000
8	A	307	ALA	0	-0.007	-0.006	2.803	-0.071	0.488	0.098	-0.147	-0.509	0.000
9	A	308	GLY	0	0.106	0.050	2.552	-3.535	-2.092	0.838	-0.876	-1.405	-0.012
10	A	309	GLN	0	-0.030	0.007	4.553	0.391	0.428	-0.001	-0.005	-0.030	0.000
11	A	310	VAL	0	0.017	-0.019	7.479	0.260	0.260	0.000	0.000	0.000	0.000
12	A	311	ALA	0	0.011	0.007	8.611	0.155	0.155	0.000	0.000	0.000	0.000
13	A	312	ARG	1	0.942	0.984	10.353	0.605	0.605	0.000	0.000	0.000	0.000
14	A	313	ASN	0	-0.001	-0.001	12.215	0.125	0.125	0.000	0.000	0.000	0.000
15	A	314	THR	0	-0.018	-0.027	13.144	0.066	0.066	0.000	0.000	0.000	0.000
16	A	315	GLY	0	0.035	0.020	15.054	0.037	0.037	0.000	0.000	0.000	0.000
17	A	316	LEU	0	-0.082	-0.034	16.601	0.046	0.046	0.000	0.000	0.000	0.000
18	A	317	LEU	0	0.017	0.009	16.925	0.036	0.036	0.000	0.000	0.000	0.000
19	A	318	GLU	-1	-0.816	-0.903	17.153	-0.372	-0.372	0.000	0.000	0.000	0.000
20	A	319	SER	0	0.004	0.003	20.801	0.029	0.029	0.000	0.000	0.000	0.000
21	A	320	GLN	0	-0.037	-0.014	22.923	0.039	0.039	0.000	0.000	0.000	0.000
22	A	321	LEU	0	0.011	0.001	22.294	0.019	0.019	0.000	0.000	0.000	0.000
23	A	322	SER	0	0.011	0.002	25.143	0.014	0.014	0.000	0.000	0.000	0.000
24	A	323	ARG	1	0.851	0.918	26.682	0.188	0.188	0.000	0.000	0.000	0.000
25	A	324	HIS	0	0.001	-0.017	27.896	0.018	0.018	0.000	0.000	0.000	0.000
26	A	325	ASP	-1	-0.880	-0.923	29.162	-0.149	-0.149	0.000	0.000	0.000	0.000
27	A	326	GLN	0	0.008	0.016	31.170	0.006	0.006	0.000	0.000	0.000	0.000
28	A	327	MET	0	-0.044	-0.001	33.170	0.011	0.011	0.000	0.000	0.000	0.000
29	A	328	LEU	0	0.038	0.021	32.679	0.008	0.008	0.000	0.000	0.000	0.000
30	A	329	SER	0	0.058	0.024	34.752	0.007	0.007	0.000	0.000	0.000	0.000
31	A	330	VAL	0	-0.023	-0.015	37.335	0.007	0.007	0.000	0.000	0.000	0.000
32	A	331	HIS	0	-0.120	-0.090	38.304	0.009	0.009	0.000	0.000	0.000	0.000
33	A	332	ASP	-1	-0.905	-0.943	39.622	-0.087	-0.087	0.000	0.000	0.000	0.000
34	A	333	ILE	0	-0.024	-0.017	40.717	0.005	0.005	0.000	0.000	0.000	0.000
35	A	334	ARG	1	0.917	0.954	42.708	0.086	0.086	0.000	0.000	0.000	0.000
36	A	335	LEU	0	-0.029	-0.017	42.895	0.004	0.004	0.000	0.000	0.000	0.000
37	A	336	ALA	0	0.061	0.037	45.916	0.004	0.004	0.000	0.000	0.000	0.000
38	A	337	ASP	-1	-0.942	-0.962	47.766	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	338	MET	0	-0.099	-0.061	48.315	0.004	0.004	0.000	0.000	0.000	0.000
40	A	339	ASP	-1	-0.827	-0.893	50.462	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	340	LEU	0	0.010	0.008	52.993	0.003	0.003	0.000	0.000	0.000	0.000
42	A	341	ARG	1	0.937	0.970	52.053	0.060	0.060	0.000	0.000	0.000	0.000
43	A	342	PHE	0	0.019	0.009	53.126	0.002	0.002	0.000	0.000	0.000	0.000
44	A	343	GLN	0	0.002	0.016	56.758	0.001	0.001	0.000	0.000	0.000	0.000
45	A	344	VAL	0	-0.076	-0.047	58.683	0.002	0.002	0.000	0.000	0.000	0.000
46	A	345	LEU	0	-0.029	-0.019	59.947	0.002	0.002	0.000	0.000	0.000	0.000
47	A	346	GLU	-1	-0.944	-0.980	59.433	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	347	THR	0	-0.115	-0.073	62.652	0.002	0.002	0.000	0.000	0.000	0.000
49	A	348	ALA	0	0.009	0.030	64.694	0.001	0.001	0.000	0.000	0.000	0.000
50	A	349	SER	0	-0.036	-0.044	66.346	0.000	0.000	0.000	0.000	0.000	0.000
51	A	350	TYR	0	-0.003	-0.019	65.211	0.000	0.000	0.000	0.000	0.000	0.000
52	A	351	ASN	0	0.053	0.019	71.857	0.000	0.000	0.000	0.000	0.000	0.000
53	A	352	GLY	0	0.050	0.021	74.149	0.001	0.001	0.000	0.000	0.000	0.000
54	A	353	VAL	0	-0.087	-0.034	75.339	0.000	0.000	0.000	0.000	0.000	0.000
55	A	354	LEU	0	0.043	0.051	68.351	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	355	ILE	0	-0.019	-0.022	70.990	0.001	0.001	0.000	0.000	0.000	0.000
57	A	356	TRP	0	0.064	0.035	64.019	0.000	0.000	0.000	0.000	0.000	0.000
58	A	357	LYS	1	0.849	0.929	65.605	0.037	0.037	0.000	0.000	0.000	0.000
59	A	358	ILE	0	-0.025	-0.001	64.188	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	359	ARG	1	1.013	0.995	61.103	0.044	0.044	0.000	0.000	0.000	0.000
61	A	360	ASP	-1	-0.804	-0.898	58.922	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	361	TYR	0	-0.028	-0.053	62.666	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	362	LYS	1	1.039	1.012	64.094	0.036	0.036	0.000	0.000	0.000	0.000
64	A	363	ARG	1	0.760	0.859	56.662	0.048	0.048	0.000	0.000	0.000	0.000
65	A	364	ARG	1	0.890	0.948	57.985	0.044	0.044	0.000	0.000	0.000	0.000
66	A	365	LYS	1	0.807	0.899	61.982	0.033	0.033	0.000	0.000	0.000	0.000
67	A	366	GLN	0	-0.003	-0.035	61.910	0.001	0.001	0.000	0.000	0.000	0.000
68	A	367	GLU	-1	-0.811	-0.881	57.261	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	368	ALA	0	0.005	0.018	60.605	0.000	0.000	0.000	0.000	0.000	0.000
70	A	369	VAL	0	-0.032	-0.017	63.517	0.000	0.000	0.000	0.000	0.000	0.000
71	A	370	MET	0	-0.076	-0.030	58.583	0.000	0.000	0.000	0.000	0.000	0.000
72	A	371	GLY	0	0.024	0.010	59.498	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	372	LYS	1	0.917	0.960	55.608	0.046	0.046	0.000	0.000	0.000	0.000
74	A	373	THR	0	-0.021	-0.027	56.768	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	374	LEU	0	-0.019	0.008	59.355	0.001	0.001	0.000	0.000	0.000	0.000
76	A	375	SER	0	-0.014	-0.004	62.050	0.002	0.002	0.000	0.000	0.000	0.000
77	A	376	LEU	0	-0.026	-0.022	61.040	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	377	TYR	0	0.057	0.012	61.442	0.002	0.002	0.000	0.000	0.000	0.000
79	A	378	SER	0	-0.006	0.005	62.874	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	379	GLN	0	-0.005	-0.001	62.769	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	380	PRO	0	-0.020	-0.033	62.269	0.001	0.001	0.000	0.000	0.000	0.000
82	A	381	PHE	0	-0.016	0.016	65.211	0.000	0.000	0.000	0.000	0.000	0.000
83	A	382	TYR	0	0.015	-0.004	64.437	0.000	0.000	0.000	0.000	0.000	0.000
84	A	383	THR	0	0.030	0.002	71.066	0.000	0.000	0.000	0.000	0.000	0.000
85	A	384	GLY	0	0.101	0.053	73.113	0.001	0.001	0.000	0.000	0.000	0.000
86	A	385	TYR	0	-0.021	-0.022	69.263	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	386	PHE	0	-0.020	0.003	67.698	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	387	GLY	0	0.004	0.014	71.087	0.001	0.001	0.000	0.000	0.000	0.000
89	A	388	TYR	0	-0.019	-0.046	70.991	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	389	LYS	1	0.976	1.002	61.898	0.043	0.043	0.000	0.000	0.000	0.000
91	A	390	MET	0	-0.113	-0.036	68.660	0.001	0.001	0.000	0.000	0.000	0.000
92	A	391	CYS	0	0.026	0.011	66.031	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	392	ALA	0	0.008	0.006	67.685	0.001	0.001	0.000	0.000	0.000	0.000
94	A	393	ARG	1	0.881	0.942	63.713	0.038	0.038	0.000	0.000	0.000	0.000
95	A	394	VAL	0	0.006	0.007	65.962	0.001	0.001	0.000	0.000	0.000	0.000
96	A	395	TYR	0	0.015	0.004	66.157	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	396	LEU	0	-0.006	-0.002	64.516	0.001	0.001	0.000	0.000	0.000	0.000
98	A	397	ASN	0	0.034	0.009	67.052	0.002	0.002	0.000	0.000	0.000	0.000
99	A	398	GLY	0	0.036	0.034	68.713	0.000	0.000	0.000	0.000	0.000	0.000
100	A	399	ASP	-1	-0.799	-0.935	68.832	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	400	GLY	0	-0.026	-0.004	70.721	0.001	0.001	0.000	0.000	0.000	0.000
102	A	401	MET	0	0.038	-0.001	73.322	0.000	0.000	0.000	0.000	0.000	0.000
103	A	402	GLY	0	0.042	0.012	75.484	0.001	0.001	0.000	0.000	0.000	0.000
104	A	403	LYS	1	0.851	0.942	67.603	0.034	0.034	0.000	0.000	0.000	0.000
105	A	404	GLY	0	-0.054	-0.019	71.133	0.001	0.001	0.000	0.000	0.000	0.000
106	A	405	THR	0	-0.001	-0.004	72.056	0.000	0.000	0.000	0.000	0.000	0.000
107	A	406	HIS	0	-0.015	-0.005	74.043	0.000	0.000	0.000	0.000	0.000	0.000
108	A	407	LEU	0	-0.003	0.022	70.438	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	408	SER	0	0.004	-0.010	70.475	0.001	0.001	0.000	0.000	0.000	0.000
110	A	409	LEU	0	-0.008	-0.005	70.500	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	410	PHE	0	0.019	-0.022	70.287	0.001	0.001	0.000	0.000	0.000	0.000
112	A	411	PHE	0	0.041	0.019	71.089	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	412	VAL	0	-0.017	-0.018	66.317	0.000	0.000	0.000	0.000	0.000	0.000
114	A	413	ILE	0	0.046	0.029	69.298	0.000	0.000	0.000	0.000	0.000	0.000
115	A	414	MET	0	-0.029	-0.027	62.526	0.000	0.000	0.000	0.000	0.000	0.000
116	A	415	ARG	1	0.937	0.967	59.676	0.045	0.045	0.000	0.000	0.000	0.000
117	A	416	GLY	0	-0.040	-0.018	64.587	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	417	GLU	-1	-0.960	-0.981	61.387	-0.045	-0.045	0.000	0.000	0.000	0.000
119	A	418	TYR	0	0.041	0.004	64.959	0.000	0.000	0.000	0.000	0.000	0.000
120	A	419	ASP	-1	-0.798	-0.888	68.051	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	420	ALA	0	-0.022	-0.028	69.367	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	421	LEU	0	0.008	0.009	71.577	0.001	0.001	0.000	0.000	0.000	0.000
123	A	422	LEU	0	-0.038	0.004	72.278	0.001	0.001	0.000	0.000	0.000	0.000
124	A	423	PRO	0	0.020	0.010	75.723	0.000	0.000	0.000	0.000	0.000	0.000
125	A	424	TRP	0	0.017	0.041	72.165	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	425	PRO	0	-0.006	-0.024	77.711	0.001	0.001	0.000	0.000	0.000	0.000
127	A	426	PHE	0	0.018	0.006	75.107	0.001	0.001	0.000	0.000	0.000	0.000
128	A	427	LYS	1	0.893	0.937	77.758	0.026	0.026	0.000	0.000	0.000	0.000
129	A	428	GLN	0	0.032	0.047	78.731	0.001	0.001	0.000	0.000	0.000	0.000
130	A	429	LYS	1	0.948	0.969	79.988	0.024	0.024	0.000	0.000	0.000	0.000
131	A	430	VAL	0	0.031	0.021	76.596	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	431	THR	0	0.020	0.005	78.851	0.001	0.001	0.000	0.000	0.000	0.000
133	A	432	LEU	0	-0.039	0.025	74.958	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	433	MET	0	0.027	-0.004	76.532	0.001	0.001	0.000	0.000	0.000	0.000
135	A	434	LEU	0	0.006	0.019	73.824	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	435	MET	0	-0.033	-0.023	74.900	0.001	0.001	0.000	0.000	0.000	0.000
137	A	436	ASP	-1	-0.707	-0.850	76.126	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	437	GLN	0	-0.025	-0.015	72.255	0.000	0.000	0.000	0.000	0.000	0.000
139	A	438	GLY	0	0.037	-0.011	77.407	0.000	0.000	0.000	0.000	0.000	0.000
140	A	439	SER	0	-0.017	-0.032	80.530	0.000	0.000	0.000	0.000	0.000	0.000
141	A	440	SER	0	0.007	0.016	83.095	0.000	0.000	0.000	0.000	0.000	0.000
142	A	441	ARG	1	0.796	0.927	80.521	0.025	0.025	0.000	0.000	0.000	0.000
143	A	442	ARG	1	0.975	1.000	83.546	0.023	0.023	0.000	0.000	0.000	0.000
144	A	443	HIS	0	0.083	0.041	79.842	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	444	LEU	0	-0.040	-0.015	79.092	0.001	0.001	0.000	0.000	0.000	0.000
146	A	445	GLY	0	0.015	0.003	79.571	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	446	ASP	-1	-0.879	-0.938	81.225	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	447	ALA	0	-0.047	-0.026	81.017	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	448	PHE	0	0.016	0.003	76.660	0.000	0.000	0.000	0.000	0.000	0.000
150	A	449	LYS	1	0.957	0.966	81.853	0.023	0.023	0.000	0.000	0.000	0.000
151	A	450	PRO	0	-0.014	0.006	78.782	0.000	0.000	0.000	0.000	0.000	0.000
152	A	451	ASP	-1	-0.780	-0.874	80.265	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	452	PRO	0	-0.005	-0.005	80.337	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	453	ASN	0	-0.025	-0.029	80.502	0.000	0.000	0.000	0.000	0.000	0.000
155	A	454	SER	0	0.063	0.043	76.970	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	455	SER	0	-0.046	-0.016	73.117	0.000	0.000	0.000	0.000	0.000	0.000
157	A	456	SER	0	-0.059	-0.028	72.680	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	457	PHE	0	0.054	0.018	73.312	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	458	LYS	1	0.830	0.899	73.489	0.029	0.029	0.000	0.000	0.000	0.000
160	A	459	LYS	1	0.869	0.930	67.355	0.036	0.036	0.000	0.000	0.000	0.000
161	A	460	PRO	0	-0.007	0.021	67.309	0.000	0.000	0.000	0.000	0.000	0.000
162	A	461	THR	0	0.009	0.031	65.414	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	462	GLY	0	0.022	0.006	62.940	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	463	GLU	-1	-0.925	-0.976	57.756	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	464	MET	0	0.005	0.002	60.675	0.001	0.001	0.000	0.000	0.000	0.000
166	A	465	ASN	0	-0.003	0.005	64.904	0.001	0.001	0.000	0.000	0.000	0.000
167	A	466	ILE	0	0.022	0.003	67.529	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	467	ALA	0	-0.016	0.004	68.337	0.001	0.001	0.000	0.000	0.000	0.000
169	A	468	SER	0	-0.022	-0.039	70.333	0.001	0.001	0.000	0.000	0.000	0.000
170	A	469	GLY	0	-0.032	0.007	73.962	0.000	0.000	0.000	0.000	0.000	0.000
171	A	470	CYS	0	0.021	0.014	74.903	0.001	0.001	0.000	0.000	0.000	0.000
172	A	471	PRO	0	-0.024	-0.018	74.365	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	472	VAL	0	-0.011	0.016	75.043	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	473	PHE	0	-0.052	0.006	75.889	0.000	0.000	0.000	0.000	0.000	0.000
175	A	474	VAL	0	0.037	0.010	76.676	0.001	0.001	0.000	0.000	0.000	0.000
176	A	475	ALA	0	0.085	0.042	76.394	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	476	GLN	0	0.054	0.018	71.247	0.000	0.000	0.000	0.000	0.000	0.000
178	A	477	THR	0	0.001	0.002	75.188	0.000	0.000	0.000	0.000	0.000	0.000
179	A	478	VAL	0	-0.013	-0.009	77.691	0.001	0.001	0.000	0.000	0.000	0.000
180	A	479	LEU	0	-0.042	-0.009	72.282	0.000	0.000	0.000	0.000	0.000	0.000
181	A	480	GLU	-1	-0.794	-0.886	71.183	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	481	ASN	0	-0.081	-0.021	74.884	0.000	0.000	0.000	0.000	0.000	0.000
183	A	482	GLY	0	-0.036	-0.036	77.442	0.001	0.001	0.000	0.000	0.000	0.000
184	A	483	THR	0	-0.027	-0.034	76.860	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	484	TYR	0	-0.056	-0.039	75.300	0.000	0.000	0.000	0.000	0.000	0.000
186	A	485	ILE	0	-0.020	0.034	70.156	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	486	LYS	1	0.868	0.928	71.494	0.031	0.031	0.000	0.000	0.000	0.000
188	A	487	ASP	-1	-0.865	-0.933	68.005	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	488	ASP	-1	-0.823	-0.914	63.988	-0.039	-0.039	0.000	0.000	0.000	0.000
190	A	489	THR	0	-0.078	-0.024	65.490	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	490	ILE	0	0.057	0.038	67.692	0.001	0.001	0.000	0.000	0.000	0.000
192	A	491	PHE	0	0.022	-0.010	69.010	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	492	ILE	0	-0.007	0.012	69.614	0.001	0.001	0.000	0.000	0.000	0.000
194	A	493	LYS	1	0.923	0.956	71.986	0.028	0.028	0.000	0.000	0.000	0.000
195	A	494	VAL	0	0.011	-0.004	72.164	0.000	0.000	0.000	0.000	0.000	0.000
196	A	495	ILE	0	-0.062	-0.049	75.295	0.000	0.000	0.000	0.000	0.000	0.000
197	A	496	VAL	0	-0.013	0.003	74.953	0.001	0.001	0.000	0.000	0.000	0.000
198	A	497	ASP	-1	-0.908	-0.960	78.059	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	498	THR	0	0.003	-0.011	77.315	0.000	0.000	0.000	0.000	0.000	0.000
200	A	499	SER	0	0.012	0.017	80.584	0.000	0.000	0.000	0.000	0.000	0.000
201	A	500	ASP	-1	-0.937	-0.937	83.780	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	501	LEU	0	-0.118	-0.089	80.455	0.000	0.000	0.000	0.000	0.000	0.000
203	A	502	PRO	0	-0.027	-0.009	82.125	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	503	ASP	-1	-0.872	-0.926	77.798	-0.029	-0.029	0.000	0.000	0.000	0.000
205	A	504	PRO	0	-0.095	-0.036	79.168	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)