FMO DATABASE

FMODB ID: MV5YZ

Calculation Name: 5LPH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LPH

Chain ID: A

ChEMBL ID:

UniProt ID: O60308

Base Structure: X-ray

Registration Date: 2023-09-20

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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3270527.583797
FMO2-HF: Nuclear repulsion	3168228.843577
FMO2-HF: Total energy	-102298.74022
FMO2-MP2: Total energy	-102596.271776

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:414:LEU)

Summations of interaction energy for fragment #1(A:414: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.
-5.792	-2.26	0.942	-1.795	-2.679	-0.007

Interaction energy analysis for fragmet #1(A:414:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.031

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	416	GLU	-1	-0.919	-0.949	3.747	-3.003	-1.423	0.000	-0.720	-0.860	0.002
4	A	417	PRO	0	-0.021	-0.025	6.389	0.563	0.563	0.000	0.000	0.000	0.000
5	A	418	GLU	-1	-0.838	-0.908	8.528	0.189	0.189	0.000	0.000	0.000	0.000
6	A	419	PRO	0	0.028	0.018	11.393	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	420	LEU	0	-0.004	-0.006	14.728	0.053	0.053	0.000	0.000	0.000	0.000
8	A	421	THR	0	0.003	-0.005	17.374	0.006	0.006	0.000	0.000	0.000	0.000
9	A	422	GLU	-1	-0.755	-0.881	20.169	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	423	LYS	1	0.921	0.951	23.682	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	424	ALA	0	0.009	-0.004	20.141	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	425	LEU	0	0.050	0.038	20.465	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	426	ARG	1	0.850	0.916	22.803	0.050	0.050	0.000	0.000	0.000	0.000
14	A	427	GLU	-1	-0.960	-0.957	23.443	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	428	ALA	0	-0.020	-0.020	21.661	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	429	SER	0	0.029	0.020	23.353	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	430	SER	0	0.014	-0.001	25.258	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	431	ALA	0	-0.010	-0.015	21.711	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	432	ILE	0	0.013	0.010	19.842	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	433	ASP	-1	-0.892	-0.929	21.699	-0.146	-0.146	0.000	0.000	0.000	0.000
21	A	434	VAL	0	-0.084	-0.027	23.693	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	435	LEU	0	-0.106	-0.077	18.784	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	436	GLY	0	0.029	0.029	18.370	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	437	GLU	-1	-0.910	-0.974	16.404	-0.237	-0.237	0.000	0.000	0.000	0.000
25	A	438	THR	0	0.015	0.005	11.125	0.038	0.038	0.000	0.000	0.000	0.000
26	A	439	LEU	0	0.039	0.024	12.776	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	440	VAL	0	-0.006	-0.009	14.103	0.033	0.033	0.000	0.000	0.000	0.000
28	A	441	ALA	0	0.029	0.005	13.048	0.049	0.049	0.000	0.000	0.000	0.000
29	A	442	GLU	-1	-0.889	-0.944	8.316	-0.655	-0.655	0.000	0.000	0.000	0.000
30	A	443	ALA	0	-0.025	-0.011	11.275	0.092	0.092	0.000	0.000	0.000	0.000
31	A	444	TYR	0	-0.155	-0.110	14.117	0.062	0.062	0.000	0.000	0.000	0.000
32	A	445	CYS	0	-0.070	0.025	9.800	0.058	0.058	0.000	0.000	0.000	0.000
33	A	446	LYS	1	0.970	0.959	11.567	-0.254	-0.254	0.000	0.000	0.000	0.000
34	A	447	THR	0	0.016	0.018	5.496	0.230	0.230	0.000	0.000	0.000	0.000
35	A	448	TRP	0	-0.003	-0.010	8.946	-0.163	-0.163	0.000	0.000	0.000	0.000
36	A	449	SER	0	0.031	0.007	5.043	-0.095	-0.095	0.000	0.000	0.000	0.000
37	A	450	TYR	0	0.027	-0.009	2.676	-2.245	-0.293	0.942	-1.075	-1.819	-0.009
38	A	451	ARG	1	0.754	0.865	7.859	-0.150	-0.150	0.000	0.000	0.000	0.000
39	A	452	GLU	-1	-0.990	-1.015	10.593	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	453	ASP	-1	-0.893	-0.942	7.887	-0.606	-0.606	0.000	0.000	0.000	0.000
41	A	454	ALA	0	0.090	0.055	9.939	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	455	LEU	0	-0.063	-0.041	12.248	0.025	0.025	0.000	0.000	0.000	0.000
43	A	456	LEU	0	-0.032	-0.024	12.002	0.019	0.019	0.000	0.000	0.000	0.000
44	A	457	ALA	0	0.040	0.026	12.043	0.017	0.017	0.000	0.000	0.000	0.000
45	A	458	LEU	0	-0.014	-0.010	14.058	0.019	0.019	0.000	0.000	0.000	0.000
46	A	459	SER	0	-0.072	-0.040	17.202	0.023	0.023	0.000	0.000	0.000	0.000
47	A	460	LYS	1	0.973	0.977	14.627	0.263	0.263	0.000	0.000	0.000	0.000
48	A	461	LYS	1	1.001	1.012	18.006	0.257	0.257	0.000	0.000	0.000	0.000
49	A	462	LEU	0	-0.026	-0.021	19.678	0.016	0.016	0.000	0.000	0.000	0.000
50	A	463	MET	0	-0.024	-0.027	22.273	0.015	0.015	0.000	0.000	0.000	0.000
51	A	464	GLU	-1	-0.958	-0.973	19.698	-0.214	-0.214	0.000	0.000	0.000	0.000
52	A	465	MET	0	-0.036	0.014	23.761	0.002	0.002	0.000	0.000	0.000	0.000
53	A	466	PRO	0	0.021	0.010	26.106	0.011	0.011	0.000	0.000	0.000	0.000
54	A	467	VAL	0	-0.002	-0.019	29.459	0.002	0.002	0.000	0.000	0.000	0.000
55	A	468	GLY	0	-0.012	0.002	32.703	0.004	0.004	0.000	0.000	0.000	0.000
56	A	469	THR	0	-0.022	-0.019	28.929	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	470	PRO	0	0.063	0.035	31.905	0.006	0.006	0.000	0.000	0.000	0.000
58	A	471	LYS	1	0.996	0.977	32.576	0.057	0.057	0.000	0.000	0.000	0.000
59	A	472	GLU	-1	-0.913	-0.958	33.151	-0.069	-0.069	0.000	0.000	0.000	0.000
60	A	473	ASP	-1	-0.832	-0.901	28.953	-0.111	-0.111	0.000	0.000	0.000	0.000
61	A	474	LEU	0	-0.030	-0.016	28.487	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	475	LYS	1	0.925	0.962	28.887	0.060	0.060	0.000	0.000	0.000	0.000
63	A	476	ASN	0	0.033	0.020	28.254	0.007	0.007	0.000	0.000	0.000	0.000
64	A	477	THR	0	0.032	0.013	23.378	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	478	LEU	0	-0.035	0.001	24.614	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	479	ARG	1	0.918	0.946	26.318	0.063	0.063	0.000	0.000	0.000	0.000
67	A	480	ALA	0	0.031	0.031	23.103	0.007	0.007	0.000	0.000	0.000	0.000
68	A	481	SER	0	0.026	-0.003	21.608	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	482	VAL	0	-0.033	-0.019	22.404	0.007	0.007	0.000	0.000	0.000	0.000
70	A	483	PHE	0	-0.054	-0.018	21.942	0.013	0.013	0.000	0.000	0.000	0.000
71	A	484	LEU	0	0.039	0.014	17.451	0.014	0.014	0.000	0.000	0.000	0.000
72	A	485	VAL	0	0.019	0.008	20.370	0.013	0.013	0.000	0.000	0.000	0.000
73	A	486	ARG	1	0.862	0.918	21.937	0.034	0.034	0.000	0.000	0.000	0.000
74	A	487	ARG	1	0.900	0.952	17.860	0.039	0.039	0.000	0.000	0.000	0.000
75	A	488	ALA	0	0.064	0.042	18.271	0.017	0.017	0.000	0.000	0.000	0.000
76	A	489	ILE	0	0.025	0.021	19.770	0.016	0.016	0.000	0.000	0.000	0.000
77	A	490	LYS	1	0.875	0.943	22.488	0.001	0.001	0.000	0.000	0.000	0.000
78	A	491	ASP	-1	-0.774	-0.857	16.181	0.093	0.093	0.000	0.000	0.000	0.000
79	A	492	ILE	0	0.009	-0.010	16.547	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	493	VAL	0	-0.010	0.010	13.619	0.019	0.019	0.000	0.000	0.000	0.000
81	A	494	THR	0	0.006	-0.008	16.822	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	495	SER	0	0.028	0.006	14.108	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	496	VAL	0	0.024	0.039	13.298	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	497	PHE	0	0.002	0.001	15.882	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	498	GLN	0	0.013	-0.007	18.784	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	499	ALA	0	0.034	0.027	15.916	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	500	SER	0	-0.040	-0.031	17.939	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	501	LEU	0	0.005	0.005	20.078	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	502	LYS	1	0.962	0.988	18.603	0.080	0.080	0.000	0.000	0.000	0.000
90	A	503	LEU	0	-0.009	0.004	18.751	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	504	LEU	0	-0.009	-0.003	21.580	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	505	LYS	1	0.883	0.929	24.884	0.034	0.034	0.000	0.000	0.000	0.000
93	A	506	MET	0	-0.044	0.010	21.978	0.002	0.002	0.000	0.000	0.000	0.000
94	A	507	ILE	0	0.018	-0.006	23.341	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	508	ILE	0	-0.010	-0.021	26.831	0.001	0.001	0.000	0.000	0.000	0.000
96	A	509	THR	0	-0.010	-0.004	29.395	0.002	0.002	0.000	0.000	0.000	0.000
97	A	510	GLN	0	-0.044	-0.026	26.359	0.001	0.001	0.000	0.000	0.000	0.000
98	A	511	TYR	0	-0.012	-0.018	26.226	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	512	ILE	0	0.007	0.003	28.831	0.000	0.000	0.000	0.000	0.000	0.000
100	A	513	PRO	0	0.012	0.011	31.853	0.000	0.000	0.000	0.000	0.000	0.000
101	A	514	LYS	1	0.859	0.963	27.727	0.107	0.107	0.000	0.000	0.000	0.000
102	A	515	HIS	0	-0.003	-0.003	28.321	0.005	0.005	0.000	0.000	0.000	0.000
103	A	516	LYS	1	0.903	0.958	33.614	0.058	0.058	0.000	0.000	0.000	0.000
104	A	517	LEU	0	-0.024	-0.005	31.635	0.002	0.002	0.000	0.000	0.000	0.000
105	A	518	SER	0	-0.033	-0.016	35.898	0.005	0.005	0.000	0.000	0.000	0.000
106	A	519	LYS	1	1.017	0.976	36.796	0.030	0.030	0.000	0.000	0.000	0.000
107	A	520	LEU	0	0.052	0.029	37.955	0.002	0.002	0.000	0.000	0.000	0.000
108	A	521	GLU	-1	-0.824	-0.911	32.865	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	522	THR	0	0.006	0.004	33.021	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	523	ALA	0	0.031	0.009	33.847	0.001	0.001	0.000	0.000	0.000	0.000
111	A	524	HIS	0	0.052	0.039	29.795	0.005	0.005	0.000	0.000	0.000	0.000
112	A	525	CYS	0	-0.036	-0.019	29.606	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	526	VAL	0	0.028	0.031	30.282	0.003	0.003	0.000	0.000	0.000	0.000
114	A	527	GLU	-1	-0.899	-0.952	32.729	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	528	ARG	1	0.881	0.948	29.267	0.036	0.036	0.000	0.000	0.000	0.000
116	A	529	THR	0	0.002	-0.012	26.757	0.004	0.004	0.000	0.000	0.000	0.000
117	A	530	ILE	0	0.033	0.028	29.136	0.006	0.006	0.000	0.000	0.000	0.000
118	A	531	PRO	0	0.018	0.011	31.921	0.005	0.005	0.000	0.000	0.000	0.000
119	A	532	VAL	0	-0.025	-0.011	26.384	0.005	0.005	0.000	0.000	0.000	0.000
120	A	533	LEU	0	0.033	0.043	26.603	0.008	0.008	0.000	0.000	0.000	0.000
121	A	534	LEU	0	0.049	0.018	29.155	0.005	0.005	0.000	0.000	0.000	0.000
122	A	535	THR	0	-0.083	-0.039	29.508	0.005	0.005	0.000	0.000	0.000	0.000
123	A	536	ARG	1	0.843	0.916	22.146	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	537	THR	0	-0.044	-0.043	28.601	0.004	0.004	0.000	0.000	0.000	0.000
125	A	538	GLY	0	-0.007	-0.005	31.560	0.000	0.000	0.000	0.000	0.000	0.000
126	A	539	ASP	-1	-0.849	-0.917	26.273	0.078	0.078	0.000	0.000	0.000	0.000
127	A	540	SER	0	0.043	0.010	28.447	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	541	SER	0	-0.027	0.004	25.491	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	542	ALA	0	0.049	0.007	28.127	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	543	ARG	1	0.998	0.993	24.394	-0.083	-0.083	0.000	0.000	0.000	0.000
131	A	544	LEU	0	-0.003	0.013	23.134	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	545	ARG	1	0.900	0.952	26.637	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	546	VAL	0	0.010	0.010	30.169	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	547	THR	0	-0.021	-0.006	24.510	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	548	ALA	0	0.006	0.003	27.848	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	549	ALA	0	-0.005	-0.008	28.857	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	550	ASN	0	0.015	-0.006	30.419	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	551	PHE	0	0.041	0.019	26.681	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	552	ILE	0	-0.007	-0.004	30.152	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	553	GLN	0	0.045	0.018	32.896	0.000	0.000	0.000	0.000	0.000	0.000
141	A	554	GLU	-1	-0.854	-0.916	29.995	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	555	MET	0	-0.035	-0.018	30.625	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	556	ALA	0	-0.034	-0.026	33.466	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	557	LEU	0	-0.008	-0.004	36.678	0.000	0.000	0.000	0.000	0.000	0.000
145	A	558	PHE	0	-0.004	0.017	30.567	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	559	LYS	1	0.973	0.980	36.434	0.029	0.029	0.000	0.000	0.000	0.000
147	A	560	GLU	-1	-0.890	-0.950	35.728	-0.038	-0.038	0.000	0.000	0.000	0.000
148	A	561	VAL	0	0.001	-0.006	34.111	0.000	0.000	0.000	0.000	0.000	0.000
149	A	562	LYS	1	0.966	0.992	37.495	0.017	0.017	0.000	0.000	0.000	0.000
150	A	563	SER	0	-0.074	-0.056	40.561	0.002	0.002	0.000	0.000	0.000	0.000
151	A	564	LEU	0	-0.050	-0.022	37.794	0.000	0.000	0.000	0.000	0.000	0.000
152	A	565	GLN	0	-0.002	0.016	41.735	0.001	0.001	0.000	0.000	0.000	0.000
153	A	566	ILE	0	0.005	0.010	37.510	0.002	0.002	0.000	0.000	0.000	0.000
154	A	567	ILE	0	-0.001	-0.009	34.727	0.002	0.002	0.000	0.000	0.000	0.000
155	A	568	PRO	0	0.026	0.002	38.688	0.002	0.002	0.000	0.000	0.000	0.000
156	A	569	SER	0	0.020	0.016	41.966	0.003	0.003	0.000	0.000	0.000	0.000
157	A	570	TYR	0	0.006	-0.004	36.882	0.000	0.000	0.000	0.000	0.000	0.000
158	A	571	LEU	0	-0.044	-0.023	37.709	0.003	0.003	0.000	0.000	0.000	0.000
159	A	572	VAL	0	0.008	0.027	41.041	0.002	0.002	0.000	0.000	0.000	0.000
160	A	573	GLN	0	-0.002	0.012	40.612	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	574	PRO	0	0.015	-0.001	43.287	0.002	0.002	0.000	0.000	0.000	0.000
162	A	575	LEU	0	-0.011	0.007	41.430	0.001	0.001	0.000	0.000	0.000	0.000
163	A	576	LYS	1	0.985	0.989	40.325	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	577	ALA	0	0.099	0.047	43.145	0.002	0.002	0.000	0.000	0.000	0.000
165	A	578	ASN	0	-0.008	-0.013	39.704	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	579	SER	0	-0.033	-0.004	39.062	0.003	0.003	0.000	0.000	0.000	0.000
167	A	580	SER	0	0.039	0.011	35.050	0.000	0.000	0.000	0.000	0.000	0.000
168	A	581	VAL	0	0.096	0.033	38.136	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	582	HIS	0	0.014	0.004	33.815	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	583	LEU	0	0.002	0.004	33.976	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	584	ALA	0	0.025	0.019	36.345	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	585	MET	0	0.035	0.018	39.464	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	586	SER	0	-0.066	-0.041	34.571	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	587	GLN	0	-0.050	-0.019	37.328	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	588	MET	0	0.005	0.010	39.123	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	589	GLY	0	-0.020	-0.007	40.039	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	590	LEU	0	-0.042	-0.034	35.010	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	591	LEU	0	0.007	0.025	39.434	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	592	ALA	0	0.021	0.007	42.811	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	593	ARG	1	0.860	0.922	36.667	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	594	LEU	0	0.060	0.026	38.049	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	595	LEU	0	-0.021	0.007	42.346	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	596	LYS	1	0.911	0.951	45.677	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	597	ASP	-1	-0.905	-0.936	41.466	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	598	LEU	0	-0.103	-0.065	41.361	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	599	GLY	0	0.036	0.034	45.562	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	600	THR	0	-0.028	-0.010	48.318	0.000	0.000	0.000	0.000	0.000	0.000
188	A	601	GLY	0	0.037	0.022	50.973	0.000	0.000	0.000	0.000	0.000	0.000
189	A	602	SER	0	-0.029	-0.027	48.503	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	603	SER	0	-0.044	-0.028	45.474	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	604	GLY	0	0.087	0.044	44.647	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	605	PHE	0	-0.062	-0.021	42.859	0.001	0.001	0.000	0.000	0.000	0.000
193	A	606	THR	0	0.011	-0.014	47.834	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	607	ILE	0	0.051	0.019	51.464	0.001	0.001	0.000	0.000	0.000	0.000
195	A	608	ASP	-1	-0.847	-0.905	53.568	0.000	0.000	0.000	0.000	0.000	0.000
196	A	609	ASN	0	0.013	-0.015	47.994	0.002	0.002	0.000	0.000	0.000	0.000
197	A	610	VAL	0	0.035	0.011	48.224	0.001	0.001	0.000	0.000	0.000	0.000
198	A	611	MET	0	0.012	0.026	50.001	0.002	0.002	0.000	0.000	0.000	0.000
199	A	612	LYS	1	0.967	1.001	50.733	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	613	PHE	0	-0.051	-0.033	43.761	0.001	0.001	0.000	0.000	0.000	0.000
201	A	614	SER	0	-0.012	-0.024	49.040	0.002	0.002	0.000	0.000	0.000	0.000
202	A	615	VAL	0	0.036	0.011	50.462	0.002	0.002	0.000	0.000	0.000	0.000
203	A	616	SER	0	-0.052	-0.019	49.642	0.001	0.001	0.000	0.000	0.000	0.000
204	A	617	ALA	0	-0.034	-0.015	47.670	0.001	0.001	0.000	0.000	0.000	0.000
205	A	618	LEU	0	-0.029	-0.017	49.135	0.002	0.002	0.000	0.000	0.000	0.000
206	A	619	GLU	-1	-0.890	-0.932	51.745	0.018	0.018	0.000	0.000	0.000	0.000
207	A	620	HIS	0	-0.048	-0.018	43.396	0.002	0.002	0.000	0.000	0.000	0.000
208	A	621	ARG	1	0.911	0.947	41.391	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	622	VAL	0	-0.050	-0.017	43.295	0.001	0.001	0.000	0.000	0.000	0.000
210	A	623	TYR	0	0.029	0.009	46.681	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	624	GLU	-1	-0.828	-0.924	43.272	0.030	0.030	0.000	0.000	0.000	0.000
212	A	625	VAL	0	-0.016	-0.004	43.667	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	626	ARG	1	0.863	0.935	46.239	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	627	GLU	-1	-0.910	-0.958	49.216	0.020	0.020	0.000	0.000	0.000	0.000
215	A	628	THR	0	-0.057	-0.060	45.111	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	629	ALA	0	0.015	0.008	48.273	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	630	VAL	0	0.008	0.012	50.070	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	631	ARG	1	0.931	0.962	46.093	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	632	ILE	0	0.007	0.014	46.381	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	633	ILE	0	0.016	0.010	50.874	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	634	LEU	0	-0.012	-0.004	54.283	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	635	ASP	-1	-0.945	-0.977	50.680	0.007	0.007	0.000	0.000	0.000	0.000
223	A	636	MET	0	-0.032	-0.015	52.437	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	637	TYR	0	-0.072	-0.043	54.888	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	638	ARG	1	0.933	0.963	54.711	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	639	GLN	0	-0.096	-0.029	53.680	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	640	HIS	0	0.016	-0.011	53.865	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	641	GLN	0	-0.015	0.006	58.982	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	642	ALA	0	0.068	0.028	61.947	0.001	0.001	0.000	0.000	0.000	0.000
230	A	643	SER	0	0.017	-0.001	60.392	0.000	0.000	0.000	0.000	0.000	0.000
231	A	644	ILE	0	0.009	-0.002	57.201	0.000	0.000	0.000	0.000	0.000	0.000
232	A	645	LEU	0	-0.023	-0.019	59.708	0.001	0.001	0.000	0.000	0.000	0.000
233	A	646	GLU	-1	-0.945	-0.953	61.005	0.001	0.001	0.000	0.000	0.000	0.000
234	A	647	TYR	0	-0.074	-0.044	56.539	0.000	0.000	0.000	0.000	0.000	0.000
235	A	648	LEU	0	-0.066	-0.031	57.725	0.001	0.001	0.000	0.000	0.000	0.000
236	A	649	PRO	0	-0.008	-0.006	60.149	0.000	0.000	0.000	0.000	0.000	0.000
237	A	650	PRO	0	0.048	0.034	63.418	0.000	0.000	0.000	0.000	0.000	0.000
238	A	651	ASP	-1	-0.839	-0.921	66.736	0.008	0.008	0.000	0.000	0.000	0.000
239	A	652	ASP	-1	-0.803	-0.912	67.651	0.008	0.008	0.000	0.000	0.000	0.000
240	A	653	SER	0	-0.013	-0.035	68.368	0.001	0.001	0.000	0.000	0.000	0.000
241	A	654	ASN	0	-0.051	-0.025	69.310	0.001	0.001	0.000	0.000	0.000	0.000
242	A	655	THR	0	0.026	0.015	63.818	0.001	0.001	0.000	0.000	0.000	0.000
243	A	656	ARG	1	0.852	0.921	64.249	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	657	ARG	1	0.923	0.976	64.930	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	658	ASN	0	-0.025	0.007	58.835	0.001	0.001	0.000	0.000	0.000	0.000
246	A	659	ILE	0	0.056	0.005	58.866	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	660	LEU	0	0.002	0.003	54.027	0.000	0.000	0.000	0.000	0.000	0.000
248	A	661	TYR	0	0.092	0.029	57.757	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	662	LYS	1	0.947	0.997	60.436	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	663	THR	0	-0.029	-0.022	57.204	0.000	0.000	0.000	0.000	0.000	0.000
251	A	664	ILE	0	-0.024	-0.003	56.207	0.000	0.000	0.000	0.000	0.000	0.000
252	A	665	PHE	0	0.023	0.017	59.614	0.000	0.000	0.000	0.000	0.000	0.000
253	A	666	GLU	-1	-0.969	-0.985	62.987	0.011	0.011	0.000	0.000	0.000	0.000
254	A	667	GLY	0	-0.031	-0.021	60.363	0.000	0.000	0.000	0.000	0.000	0.000
255	A	668	PHE	0	0.008	-0.025	58.742	0.000	0.000	0.000	0.000	0.000	0.000
256	A	669	ALA	0	0.000	0.000	62.906	0.000	0.000	0.000	0.000	0.000	0.000
257	A	670	LYS	1	0.897	0.954	60.581	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	671	ILE	0	-0.100	-0.043	59.352	0.000	0.000	0.000	0.000	0.000	0.000
259	A	672	ASP	-1	-0.815	-0.871	63.105	0.004	0.004	0.000	0.000	0.000	0.000
260	A	673	GLY	0	-0.034	-0.017	66.587	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:414:LEU)