FMO DATABASE

FMODB ID: 2JYQR

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:

Apendix: None

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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3291558.676966
FMO2-HF: Nuclear repulsion	3189258.663135
FMO2-HF: Total energy	-102300.013832
FMO2-MP2: Total energy	-102597.801096

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.
-5.631	-2.143	1.049	-1.755	-2.782	-0.006

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 : -0.032 / q_NPA : -0.028

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	-0.916	-0.944	3.770	-3.132	-1.546	0.001	-0.748	-0.839	0.002
4	A	417	PRO	0	-0.012	-0.020	6.450	0.550	0.550	0.000	0.000	0.000	0.000
5	A	418	GLU	-1	-0.805	-0.868	8.488	0.280	0.280	0.000	0.000	0.000	0.000
6	A	419	PRO	0	0.036	0.017	11.260	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	420	LEU	0	-0.002	-0.001	14.663	0.055	0.055	0.000	0.000	0.000	0.000
8	A	421	THR	0	0.012	0.000	17.492	0.004	0.004	0.000	0.000	0.000	0.000
9	A	422	GLU	-1	-0.747	-0.848	20.257	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	423	LYS	1	0.935	0.960	23.813	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	424	ALA	0	-0.005	-0.005	19.737	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	425	LEU	0	0.037	0.027	21.284	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	426	ARG	1	0.846	0.891	22.671	0.046	0.046	0.000	0.000	0.000	0.000
14	A	427	GLU	-1	-0.911	-0.928	22.812	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	428	ALA	0	0.015	-0.002	21.174	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	429	SER	0	0.026	0.030	23.063	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	430	SER	0	0.016	0.001	24.622	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	431	ALA	0	-0.056	-0.029	21.487	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	432	ILE	0	0.020	0.003	19.719	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	433	ASP	-1	-0.869	-0.934	21.426	-0.134	-0.134	0.000	0.000	0.000	0.000
21	A	434	VAL	0	-0.048	-0.012	23.371	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	435	LEU	0	-0.131	-0.097	18.709	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	436	GLY	0	0.049	0.046	18.051	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	437	GLU	-1	-0.906	-0.970	16.498	-0.208	-0.208	0.000	0.000	0.000	0.000
25	A	438	THR	0	0.008	0.009	11.212	0.045	0.045	0.000	0.000	0.000	0.000
26	A	439	LEU	0	0.049	0.039	12.654	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	440	VAL	0	-0.015	-0.014	13.997	0.037	0.037	0.000	0.000	0.000	0.000
28	A	441	ALA	0	0.041	0.012	12.869	0.046	0.046	0.000	0.000	0.000	0.000
29	A	442	GLU	-1	-0.906	-0.958	8.585	-0.738	-0.738	0.000	0.000	0.000	0.000
30	A	443	ALA	0	-0.025	-0.016	10.838	0.090	0.090	0.000	0.000	0.000	0.000
31	A	444	TYR	0	-0.140	-0.116	13.628	0.056	0.056	0.000	0.000	0.000	0.000
32	A	445	CYS	0	-0.093	-0.001	9.742	0.048	0.048	0.000	0.000	0.000	0.000
33	A	446	LYS	1	0.907	0.912	11.155	-0.277	-0.277	0.000	0.000	0.000	0.000
34	A	447	THR	0	0.000	0.005	5.122	0.160	0.160	0.000	0.000	0.000	0.000
35	A	448	TRP	0	0.043	0.016	8.490	-0.181	-0.181	0.000	0.000	0.000	0.000
36	A	449	SER	0	0.029	0.011	5.176	-0.117	-0.117	0.000	0.000	0.000	0.000
37	A	450	TYR	0	0.018	-0.019	2.565	-1.913	-0.011	1.048	-1.007	-1.943	-0.008
38	A	451	ARG	1	0.770	0.863	7.596	-0.176	-0.176	0.000	0.000	0.000	0.000
39	A	452	GLU	-1	-0.934	-0.991	10.464	0.013	0.013	0.000	0.000	0.000	0.000
40	A	453	ASP	-1	-0.892	-0.950	8.176	-0.558	-0.558	0.000	0.000	0.000	0.000
41	A	454	ALA	0	0.052	0.035	10.133	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	455	LEU	0	-0.051	-0.033	12.238	0.024	0.024	0.000	0.000	0.000	0.000
43	A	456	LEU	0	-0.022	-0.015	12.152	0.022	0.022	0.000	0.000	0.000	0.000
44	A	457	ALA	0	0.052	0.026	12.332	0.016	0.016	0.000	0.000	0.000	0.000
45	A	458	LEU	0	0.004	0.003	14.379	0.017	0.017	0.000	0.000	0.000	0.000
46	A	459	SER	0	-0.041	-0.038	17.371	0.025	0.025	0.000	0.000	0.000	0.000
47	A	460	LYS	1	0.835	0.900	15.309	0.270	0.270	0.000	0.000	0.000	0.000
48	A	461	LYS	1	0.950	0.996	18.357	0.229	0.229	0.000	0.000	0.000	0.000
49	A	462	LEU	0	-0.007	-0.017	20.106	0.015	0.015	0.000	0.000	0.000	0.000
50	A	463	MET	0	-0.009	-0.024	22.466	0.016	0.016	0.000	0.000	0.000	0.000
51	A	464	GLU	-1	-0.838	-0.890	19.373	-0.211	-0.211	0.000	0.000	0.000	0.000
52	A	465	MET	0	-0.033	0.018	23.609	0.003	0.003	0.000	0.000	0.000	0.000
53	A	466	PRO	0	0.053	0.035	26.040	0.011	0.011	0.000	0.000	0.000	0.000
54	A	467	VAL	0	0.008	-0.013	29.293	0.002	0.002	0.000	0.000	0.000	0.000
55	A	468	GLY	0	-0.009	0.009	32.556	0.006	0.006	0.000	0.000	0.000	0.000
56	A	469	THR	0	-0.043	-0.025	29.100	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	470	PRO	0	0.054	0.028	32.029	0.006	0.006	0.000	0.000	0.000	0.000
58	A	471	LYS	1	0.922	0.945	32.612	0.058	0.058	0.000	0.000	0.000	0.000
59	A	472	GLU	-1	-0.798	-0.877	33.175	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	473	ASP	-1	-0.800	-0.894	29.103	-0.105	-0.105	0.000	0.000	0.000	0.000
61	A	474	LEU	0	-0.027	-0.004	28.413	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	475	LYS	1	0.818	0.893	28.782	0.059	0.059	0.000	0.000	0.000	0.000
63	A	476	ASN	0	0.013	0.013	28.065	0.007	0.007	0.000	0.000	0.000	0.000
64	A	477	THR	0	0.020	-0.007	23.248	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	478	LEU	0	-0.020	0.016	24.401	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	479	ARG	1	0.837	0.887	25.919	0.058	0.058	0.000	0.000	0.000	0.000
67	A	480	ALA	0	0.058	0.038	23.217	0.007	0.007	0.000	0.000	0.000	0.000
68	A	481	SER	0	0.021	-0.015	21.464	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	482	VAL	0	-0.049	-0.028	22.156	0.007	0.007	0.000	0.000	0.000	0.000
70	A	483	PHE	0	-0.040	-0.006	21.476	0.013	0.013	0.000	0.000	0.000	0.000
71	A	484	LEU	0	0.036	0.018	17.281	0.013	0.013	0.000	0.000	0.000	0.000
72	A	485	VAL	0	0.004	-0.002	19.921	0.013	0.013	0.000	0.000	0.000	0.000
73	A	486	ARG	1	0.849	0.918	21.768	0.027	0.027	0.000	0.000	0.000	0.000
74	A	487	ARG	1	0.834	0.924	18.122	0.033	0.033	0.000	0.000	0.000	0.000
75	A	488	ALA	0	0.062	0.043	17.921	0.017	0.017	0.000	0.000	0.000	0.000
76	A	489	ILE	0	0.010	0.003	19.370	0.016	0.016	0.000	0.000	0.000	0.000
77	A	490	LYS	1	0.895	0.942	21.975	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	491	ASP	-1	-0.795	-0.853	16.060	0.120	0.120	0.000	0.000	0.000	0.000
79	A	492	ILE	0	0.028	0.007	16.262	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	493	VAL	0	-0.015	0.002	13.176	0.017	0.017	0.000	0.000	0.000	0.000
81	A	494	THR	0	0.003	-0.017	16.413	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	495	SER	0	0.016	0.026	13.135	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	496	VAL	0	0.057	0.040	12.810	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	497	PHE	0	0.002	0.010	15.376	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	498	GLN	0	0.000	0.000	18.234	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	499	ALA	0	0.034	0.021	15.564	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	500	SER	0	-0.054	-0.040	17.580	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	501	LEU	0	0.004	0.002	19.787	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	502	LYS	1	0.956	0.979	18.354	0.088	0.088	0.000	0.000	0.000	0.000
90	A	503	LEU	0	-0.018	0.003	18.520	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	504	LEU	0	0.005	-0.003	21.326	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	505	LYS	1	0.813	0.884	24.707	0.029	0.029	0.000	0.000	0.000	0.000
93	A	506	MET	0	-0.042	0.021	22.021	0.001	0.001	0.000	0.000	0.000	0.000
94	A	507	ILE	0	0.016	-0.010	23.198	0.000	0.000	0.000	0.000	0.000	0.000
95	A	508	ILE	0	-0.015	-0.020	26.720	0.001	0.001	0.000	0.000	0.000	0.000
96	A	509	THR	0	-0.020	-0.013	29.270	0.001	0.001	0.000	0.000	0.000	0.000
97	A	510	GLN	0	-0.018	-0.014	26.301	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	511	TYR	0	-0.019	-0.022	26.107	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	512	ILE	0	0.009	0.008	28.900	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	513	PRO	0	0.017	0.012	31.872	0.000	0.000	0.000	0.000	0.000	0.000
101	A	514	LYS	1	0.810	0.913	27.198	0.112	0.112	0.000	0.000	0.000	0.000
102	A	515	HIS	0	0.030	0.016	28.011	0.007	0.007	0.000	0.000	0.000	0.000
103	A	516	LYS	1	0.845	0.930	33.494	0.062	0.062	0.000	0.000	0.000	0.000
104	A	517	LEU	0	0.003	0.012	31.508	0.002	0.002	0.000	0.000	0.000	0.000
105	A	518	SER	0	0.013	-0.013	35.525	0.005	0.005	0.000	0.000	0.000	0.000
106	A	519	LYS	1	0.956	0.965	36.408	0.029	0.029	0.000	0.000	0.000	0.000
107	A	520	LEU	0	0.079	0.042	37.609	0.002	0.002	0.000	0.000	0.000	0.000
108	A	521	GLU	-1	-0.795	-0.857	32.565	-0.054	-0.054	0.000	0.000	0.000	0.000
109	A	522	THR	0	-0.017	-0.013	32.655	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	523	ALA	0	0.025	0.019	33.639	0.001	0.001	0.000	0.000	0.000	0.000
111	A	524	HIS	0	0.039	0.033	28.601	0.005	0.005	0.000	0.000	0.000	0.000
112	A	525	CYS	0	-0.036	-0.024	29.332	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	526	VAL	0	0.046	0.045	29.605	0.003	0.003	0.000	0.000	0.000	0.000
114	A	527	GLU	-1	-0.898	-0.952	31.926	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	528	ARG	1	0.883	0.946	28.965	0.032	0.032	0.000	0.000	0.000	0.000
116	A	529	THR	0	0.019	-0.009	26.411	0.003	0.003	0.000	0.000	0.000	0.000
117	A	530	ILE	0	0.036	0.022	28.825	0.006	0.006	0.000	0.000	0.000	0.000
118	A	531	PRO	0	0.004	0.001	31.410	0.005	0.005	0.000	0.000	0.000	0.000
119	A	532	VAL	0	0.000	0.000	26.135	0.006	0.006	0.000	0.000	0.000	0.000
120	A	533	LEU	0	0.018	0.019	26.217	0.008	0.008	0.000	0.000	0.000	0.000
121	A	534	LEU	0	0.049	0.019	28.675	0.005	0.005	0.000	0.000	0.000	0.000
122	A	535	THR	0	-0.065	-0.027	28.893	0.006	0.006	0.000	0.000	0.000	0.000
123	A	536	ARG	1	0.780	0.881	21.778	-0.062	-0.062	0.000	0.000	0.000	0.000
124	A	537	THR	0	-0.039	-0.032	28.355	0.004	0.004	0.000	0.000	0.000	0.000
125	A	538	GLY	0	0.021	0.005	31.234	0.000	0.000	0.000	0.000	0.000	0.000
126	A	539	ASP	-1	-0.805	-0.886	25.468	0.085	0.085	0.000	0.000	0.000	0.000
127	A	540	SER	0	0.051	0.020	27.635	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	541	SER	0	-0.016	-0.002	24.656	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	542	ALA	0	0.047	0.017	27.491	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	543	ARG	1	0.994	0.996	24.027	-0.084	-0.084	0.000	0.000	0.000	0.000
131	A	544	LEU	0	-0.009	0.017	22.645	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	545	ARG	1	0.885	0.942	26.125	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	546	VAL	0	0.015	0.006	29.792	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	547	THR	0	-0.027	-0.017	24.190	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	548	ALA	0	0.006	-0.001	27.520	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	549	ALA	0	0.003	-0.002	28.529	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	550	ASN	0	0.013	-0.006	30.363	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	551	PHE	0	0.034	0.014	26.081	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	552	ILE	0	-0.011	-0.009	29.890	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	553	GLN	0	0.000	-0.003	32.590	0.000	0.000	0.000	0.000	0.000	0.000
141	A	554	GLU	-1	-0.789	-0.873	29.947	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	555	MET	0	-0.017	-0.013	30.272	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	556	ALA	0	-0.043	-0.019	33.321	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	557	LEU	0	-0.017	-0.016	36.220	0.000	0.000	0.000	0.000	0.000	0.000
145	A	558	PHE	0	-0.003	0.016	30.189	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	559	LYS	1	1.003	1.011	36.107	0.030	0.030	0.000	0.000	0.000	0.000
147	A	560	GLU	-1	-0.884	-0.944	35.783	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	561	VAL	0	0.018	-0.005	33.913	0.000	0.000	0.000	0.000	0.000	0.000
149	A	562	LYS	1	0.941	0.987	37.358	0.014	0.014	0.000	0.000	0.000	0.000
150	A	563	SER	0	-0.064	-0.060	40.319	0.001	0.001	0.000	0.000	0.000	0.000
151	A	564	LEU	0	-0.042	-0.020	37.406	0.000	0.000	0.000	0.000	0.000	0.000
152	A	565	GLN	0	0.001	0.005	41.475	0.001	0.001	0.000	0.000	0.000	0.000
153	A	566	ILE	0	0.010	0.003	36.763	0.002	0.002	0.000	0.000	0.000	0.000
154	A	567	ILE	0	0.001	-0.005	34.229	0.002	0.002	0.000	0.000	0.000	0.000
155	A	568	PRO	0	0.031	0.004	38.077	0.003	0.003	0.000	0.000	0.000	0.000
156	A	569	SER	0	0.044	0.026	41.610	0.002	0.002	0.000	0.000	0.000	0.000
157	A	570	TYR	0	-0.068	-0.034	36.564	0.002	0.002	0.000	0.000	0.000	0.000
158	A	571	LEU	0	-0.029	-0.011	37.261	0.003	0.003	0.000	0.000	0.000	0.000
159	A	572	VAL	0	0.029	0.042	40.625	0.002	0.002	0.000	0.000	0.000	0.000
160	A	573	GLN	0	0.039	0.029	39.714	0.003	0.003	0.000	0.000	0.000	0.000
161	A	574	PRO	0	0.023	0.003	42.825	0.002	0.002	0.000	0.000	0.000	0.000
162	A	575	LEU	0	0.018	0.023	41.086	0.001	0.001	0.000	0.000	0.000	0.000
163	A	576	LYS	1	0.887	0.939	40.259	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	577	ALA	0	0.088	0.057	42.824	0.002	0.002	0.000	0.000	0.000	0.000
165	A	578	ASN	0	0.026	0.011	39.417	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	579	SER	0	-0.027	-0.017	38.747	0.003	0.003	0.000	0.000	0.000	0.000
167	A	580	SER	0	0.038	0.017	34.576	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	581	VAL	0	0.083	0.030	37.686	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	582	HIS	0	-0.007	0.002	32.646	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	583	LEU	0	0.023	0.017	33.896	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	584	ALA	0	0.000	0.010	36.184	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	585	MET	0	0.038	0.021	39.359	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	586	SER	0	-0.055	-0.033	34.237	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	587	GLN	0	-0.072	-0.039	37.066	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	588	MET	0	-0.004	0.006	38.869	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	589	GLY	0	0.017	0.014	39.568	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	590	LEU	0	-0.061	-0.029	34.590	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	591	LEU	0	0.010	0.015	38.930	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	592	ALA	0	0.005	-0.003	42.380	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	593	ARG	1	0.810	0.907	35.325	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	594	LEU	0	0.059	0.019	37.610	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	595	LEU	0	-0.015	-0.010	42.044	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	596	LYS	1	0.845	0.913	45.079	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	597	ASP	-1	-0.838	-0.906	40.710	0.000	0.000	0.000	0.000	0.000	0.000
185	A	598	LEU	0	-0.118	-0.075	40.948	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	599	GLY	0	0.062	0.050	45.021	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	600	THR	0	-0.013	-0.006	47.852	0.001	0.001	0.000	0.000	0.000	0.000
188	A	601	GLY	0	0.042	0.024	50.428	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	602	SER	0	-0.008	-0.017	48.722	0.000	0.000	0.000	0.000	0.000	0.000
190	A	603	SER	0	-0.034	-0.020	45.184	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	604	GLY	0	0.031	0.023	44.518	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	605	PHE	0	-0.041	-0.006	42.200	0.001	0.001	0.000	0.000	0.000	0.000
193	A	606	THR	0	0.025	-0.011	47.606	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	607	ILE	0	0.039	0.018	51.199	0.001	0.001	0.000	0.000	0.000	0.000
195	A	608	ASP	-1	-0.834	-0.881	53.130	0.002	0.002	0.000	0.000	0.000	0.000
196	A	609	ASN	0	0.014	-0.002	48.016	0.002	0.002	0.000	0.000	0.000	0.000
197	A	610	VAL	0	0.033	0.010	47.713	0.001	0.001	0.000	0.000	0.000	0.000
198	A	611	MET	0	0.005	0.034	49.558	0.002	0.002	0.000	0.000	0.000	0.000
199	A	612	LYS	1	0.964	0.989	50.203	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	613	PHE	0	-0.071	-0.048	43.377	0.002	0.002	0.000	0.000	0.000	0.000
201	A	614	SER	0	-0.024	-0.035	48.424	0.002	0.002	0.000	0.000	0.000	0.000
202	A	615	VAL	0	0.038	0.010	49.931	0.002	0.002	0.000	0.000	0.000	0.000
203	A	616	SER	0	-0.080	-0.030	49.540	0.000	0.000	0.000	0.000	0.000	0.000
204	A	617	ALA	0	-0.023	-0.003	47.291	0.001	0.001	0.000	0.000	0.000	0.000
205	A	618	LEU	0	-0.033	-0.015	48.953	0.002	0.002	0.000	0.000	0.000	0.000
206	A	619	GLU	-1	-0.891	-0.939	51.495	0.019	0.019	0.000	0.000	0.000	0.000
207	A	620	HIS	0	-0.034	-0.014	42.771	0.001	0.001	0.000	0.000	0.000	0.000
208	A	621	ARG	1	0.889	0.927	40.779	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	622	VAL	0	-0.042	-0.019	42.750	0.001	0.001	0.000	0.000	0.000	0.000
210	A	623	TYR	0	-0.017	-0.036	46.183	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	624	GLU	-1	-0.835	-0.931	42.652	0.032	0.032	0.000	0.000	0.000	0.000
212	A	625	VAL	0	-0.006	-0.006	43.432	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	626	ARG	1	0.873	0.942	46.069	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	627	GLU	-1	-0.840	-0.901	49.058	0.022	0.022	0.000	0.000	0.000	0.000
215	A	628	THR	0	-0.039	-0.052	44.626	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	629	ALA	0	0.005	0.008	47.936	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	630	VAL	0	0.014	0.008	49.828	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	631	ARG	1	0.904	0.954	45.492	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	632	ILE	0	0.001	0.003	45.881	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	633	ILE	0	0.022	0.011	50.358	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	634	LEU	0	-0.003	0.008	53.890	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	635	ASP	-1	-0.850	-0.908	50.271	0.008	0.008	0.000	0.000	0.000	0.000
223	A	636	MET	0	-0.031	-0.004	51.949	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	637	TYR	0	-0.051	-0.050	54.315	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	638	ARG	1	0.879	0.921	53.705	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	639	GLN	0	-0.118	-0.048	53.270	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	640	HIS	0	0.014	-0.007	53.119	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	641	GLN	0	0.001	0.011	58.490	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	642	ALA	0	0.060	0.021	61.244	0.000	0.000	0.000	0.000	0.000	0.000
230	A	643	SER	0	0.026	0.015	59.886	0.001	0.001	0.000	0.000	0.000	0.000
231	A	644	ILE	0	0.007	-0.009	56.733	0.000	0.000	0.000	0.000	0.000	0.000
232	A	645	LEU	0	-0.022	-0.019	59.145	0.001	0.001	0.000	0.000	0.000	0.000
233	A	646	GLU	-1	-0.938	-0.955	60.629	0.002	0.002	0.000	0.000	0.000	0.000
234	A	647	TYR	0	-0.087	-0.061	56.100	0.000	0.000	0.000	0.000	0.000	0.000
235	A	648	LEU	0	-0.057	-0.039	57.228	0.001	0.001	0.000	0.000	0.000	0.000
236	A	649	PRO	0	-0.012	-0.004	59.876	0.000	0.000	0.000	0.000	0.000	0.000
237	A	650	PRO	0	0.035	0.026	63.111	0.000	0.000	0.000	0.000	0.000	0.000
238	A	651	ASP	-1	-0.783	-0.862	65.985	0.010	0.010	0.000	0.000	0.000	0.000
239	A	652	ASP	-1	-0.764	-0.860	67.105	0.009	0.009	0.000	0.000	0.000	0.000
240	A	653	SER	0	0.005	-0.018	68.128	0.001	0.001	0.000	0.000	0.000	0.000
241	A	654	ASN	0	-0.020	0.002	69.211	0.001	0.001	0.000	0.000	0.000	0.000
242	A	655	THR	0	-0.003	-0.028	63.798	0.001	0.001	0.000	0.000	0.000	0.000
243	A	656	ARG	1	0.769	0.848	64.089	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	657	ARG	1	0.907	0.954	64.613	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	658	ASN	0	-0.004	0.009	57.587	0.001	0.001	0.000	0.000	0.000	0.000
246	A	659	ILE	0	0.080	0.020	58.546	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	660	LEU	0	-0.011	0.014	53.837	0.000	0.000	0.000	0.000	0.000	0.000
248	A	661	TYR	0	0.065	0.023	56.619	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	662	LYS	1	0.832	0.913	60.118	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	663	THR	0	-0.040	-0.030	56.870	0.000	0.000	0.000	0.000	0.000	0.000
251	A	664	ILE	0	-0.018	-0.005	55.890	0.000	0.000	0.000	0.000	0.000	0.000
252	A	665	PHE	0	0.037	0.024	59.187	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	666	GLU	-1	-0.863	-0.919	62.431	0.012	0.012	0.000	0.000	0.000	0.000
254	A	667	GLY	0	-0.019	-0.001	59.745	0.000	0.000	0.000	0.000	0.000	0.000
255	A	668	PHE	0	0.065	0.004	58.290	0.000	0.000	0.000	0.000	0.000	0.000
256	A	669	ALA	0	0.025	0.014	62.335	0.000	0.000	0.000	0.000	0.000	0.000
257	A	670	LYS	1	0.825	0.911	61.088	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	671	ILE	0	-0.093	-0.037	58.481	0.000	0.000	0.000	0.000	0.000	0.000
259	A	672	ASP	-1	-0.823	-0.874	62.434	0.005	0.005	0.000	0.000	0.000	0.000
260	A	673	GLY	0	-0.044	-0.022	65.958	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)