FMO DATABASE

FMODB ID: 49Z7N

Calculation Name: 1L7C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L7C

Chain ID: A

ChEMBL ID:

UniProt ID: P26231

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2799882.246149
FMO2-HF: Nuclear repulsion	2704276.544052
FMO2-HF: Total energy	-95605.702097
FMO2-MP2: Total energy	-95882.892283

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:388:ASP)

Summations of interaction energy for fragment #1(A:388:ASP)

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.
242.269	247.956	0.576	-2.183	-4.078	0.014

Interaction energy analysis for fragmet #1(A:388:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.855 / q_NPA : -0.929

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	390	VAL	0	0.045	0.028	3.109	-11.133	-7.940	0.026	-1.330	-1.890	0.005
4	A	391	SER	0	0.018	0.009	4.963	1.953	2.052	-0.001	-0.004	-0.093	0.000
5	A	392	ASP	-1	-0.724	-0.864	7.709	25.883	25.883	0.000	0.000	0.000	0.000
6	A	393	SER	0	-0.082	-0.040	10.086	-1.528	-1.528	0.000	0.000	0.000	0.000
7	A	394	PHE	0	-0.077	-0.045	8.663	-1.605	-1.605	0.000	0.000	0.000	0.000
8	A	395	LEU	0	0.011	-0.017	6.701	-1.639	-1.639	0.000	0.000	0.000	0.000
9	A	396	GLU	-1	-0.874	-0.938	10.856	17.733	17.733	0.000	0.000	0.000	0.000
10	A	397	THR	0	-0.065	-0.002	14.024	-1.952	-1.952	0.000	0.000	0.000	0.000
11	A	398	ASN	0	0.103	0.027	16.377	0.061	0.061	0.000	0.000	0.000	0.000
12	A	399	VAL	0	-0.020	-0.013	19.240	-0.787	-0.787	0.000	0.000	0.000	0.000
13	A	400	PRO	0	0.024	0.003	18.582	-0.707	-0.707	0.000	0.000	0.000	0.000
14	A	401	LEU	0	0.024	0.031	21.512	-0.584	-0.584	0.000	0.000	0.000	0.000
15	A	402	LEU	0	-0.009	-0.006	23.095	-0.629	-0.629	0.000	0.000	0.000	0.000
16	A	403	VAL	0	0.017	0.007	24.682	-0.510	-0.510	0.000	0.000	0.000	0.000
17	A	404	LEU	0	-0.036	-0.016	25.367	-0.484	-0.484	0.000	0.000	0.000	0.000
18	A	405	ILE	0	-0.020	-0.039	27.291	-0.439	-0.439	0.000	0.000	0.000	0.000
19	A	406	GLU	-1	-0.934	-0.959	29.149	8.833	8.833	0.000	0.000	0.000	0.000
20	A	407	ALA	0	0.019	0.016	30.505	-0.362	-0.362	0.000	0.000	0.000	0.000
21	A	408	ALA	0	-0.035	-0.023	31.750	-0.336	-0.336	0.000	0.000	0.000	0.000
22	A	409	LYS	1	0.957	0.989	33.263	-9.005	-9.005	0.000	0.000	0.000	0.000
23	A	410	ASN	0	-0.084	-0.056	34.722	-0.354	-0.354	0.000	0.000	0.000	0.000
24	A	411	GLY	0	0.044	0.015	37.375	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	412	ASN	0	-0.014	0.024	34.337	-0.156	-0.156	0.000	0.000	0.000	0.000
26	A	413	GLU	-1	-0.896	-0.992	34.142	8.610	8.610	0.000	0.000	0.000	0.000
27	A	414	LYS	1	0.880	0.951	33.012	-8.704	-8.704	0.000	0.000	0.000	0.000
28	A	415	GLU	-1	-0.858	-0.950	30.407	9.543	9.543	0.000	0.000	0.000	0.000
29	A	416	VAL	0	0.017	0.032	29.294	0.428	0.428	0.000	0.000	0.000	0.000
30	A	417	LYS	1	0.909	0.950	28.774	-9.612	-9.612	0.000	0.000	0.000	0.000
31	A	418	GLU	-1	-0.914	-0.945	27.617	10.186	10.186	0.000	0.000	0.000	0.000
32	A	419	TYR	0	0.046	-0.007	24.962	0.603	0.603	0.000	0.000	0.000	0.000
33	A	420	ALA	0	-0.033	-0.004	23.978	0.510	0.510	0.000	0.000	0.000	0.000
34	A	421	GLN	0	-0.096	-0.037	23.100	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	422	VAL	0	0.042	0.030	19.898	0.523	0.523	0.000	0.000	0.000	0.000
36	A	423	PHE	0	0.002	-0.002	19.260	0.748	0.748	0.000	0.000	0.000	0.000
37	A	424	ARG	1	0.941	0.966	18.852	-11.604	-11.604	0.000	0.000	0.000	0.000
38	A	425	GLU	-1	-0.918	-0.965	17.556	14.425	14.425	0.000	0.000	0.000	0.000
39	A	426	HIS	0	-0.038	-0.011	13.561	0.941	0.941	0.000	0.000	0.000	0.000
40	A	427	ALA	0	0.030	0.008	14.124	1.215	1.215	0.000	0.000	0.000	0.000
41	A	428	ASN	0	-0.025	-0.021	14.477	0.282	0.282	0.000	0.000	0.000	0.000
42	A	429	LYS	1	1.002	1.016	9.508	-21.647	-21.647	0.000	0.000	0.000	0.000
43	A	430	LEU	0	0.023	0.025	9.887	2.278	2.278	0.000	0.000	0.000	0.000
44	A	431	ILE	0	0.006	-0.003	10.334	1.694	1.694	0.000	0.000	0.000	0.000
45	A	432	GLU	-1	-1.009	-1.001	9.846	21.899	21.899	0.000	0.000	0.000	0.000
46	A	433	VAL	0	-0.033	-0.016	4.725	2.030	2.049	-0.001	-0.003	-0.014	0.000
47	A	434	ALA	0	0.037	0.024	6.355	4.013	4.013	0.000	0.000	0.000	0.000
48	A	435	ASN	0	-0.030	-0.033	8.787	0.670	0.670	0.000	0.000	0.000	0.000
49	A	436	LEU	0	-0.058	-0.028	4.739	-0.715	-0.673	-0.001	-0.005	-0.036	0.000
50	A	437	ALA	0	0.078	0.056	4.744	1.488	1.657	-0.001	-0.008	-0.160	0.000
51	A	438	CYS	0	-0.052	-0.025	5.737	-2.262	-2.251	-0.001	-0.001	-0.009	0.000
52	A	439	SER	0	-0.114	-0.053	8.198	-0.830	-0.830	0.000	0.000	0.000	0.000
53	A	440	ILE	0	0.008	-0.003	3.631	-3.569	-3.095	0.015	-0.160	-0.329	0.001
54	A	441	SER	0	-0.013	0.013	8.026	-0.933	-0.933	0.000	0.000	0.000	0.000
55	A	442	ASN	0	0.024	0.002	9.111	-2.865	-2.865	0.000	0.000	0.000	0.000
56	A	443	ASN	0	-0.046	-0.023	11.795	-3.388	-3.388	0.000	0.000	0.000	0.000
57	A	444	GLU	-1	-0.870	-0.941	13.627	17.560	17.560	0.000	0.000	0.000	0.000
58	A	445	GLU	-1	-0.822	-0.930	16.148	15.293	15.293	0.000	0.000	0.000	0.000
59	A	446	GLY	0	-0.021	-0.002	13.136	-0.077	-0.077	0.000	0.000	0.000	0.000
60	A	447	VAL	0	0.066	0.027	10.957	0.800	0.800	0.000	0.000	0.000	0.000
61	A	448	LYS	1	0.853	0.938	13.120	-15.191	-15.191	0.000	0.000	0.000	0.000
62	A	449	LEU	0	0.015	0.011	15.073	-0.532	-0.532	0.000	0.000	0.000	0.000
63	A	450	VAL	0	0.066	0.035	10.395	-0.743	-0.743	0.000	0.000	0.000	0.000
64	A	451	ARG	1	0.898	0.953	13.484	-21.680	-21.680	0.000	0.000	0.000	0.000
65	A	452	MET	0	-0.051	-0.029	15.653	-1.053	-1.053	0.000	0.000	0.000	0.000
66	A	453	SER	0	0.015	0.019	15.604	-0.351	-0.351	0.000	0.000	0.000	0.000
67	A	454	ALA	0	0.041	0.009	13.928	-0.394	-0.394	0.000	0.000	0.000	0.000
68	A	455	SER	0	-0.022	-0.011	15.917	-0.934	-0.934	0.000	0.000	0.000	0.000
69	A	456	GLN	0	-0.055	-0.033	19.325	-0.815	-0.815	0.000	0.000	0.000	0.000
70	A	457	LEU	0	0.041	0.033	15.602	-0.668	-0.668	0.000	0.000	0.000	0.000
71	A	458	GLU	-1	-0.953	-0.978	17.575	15.254	15.254	0.000	0.000	0.000	0.000
72	A	459	ALA	0	-0.067	-0.040	20.357	-0.655	-0.655	0.000	0.000	0.000	0.000
73	A	460	LEU	0	0.031	0.011	22.609	-0.553	-0.553	0.000	0.000	0.000	0.000
74	A	461	CYS	0	-0.027	0.007	20.931	-0.495	-0.495	0.000	0.000	0.000	0.000
75	A	462	PRO	0	-0.017	-0.022	22.955	-0.456	-0.456	0.000	0.000	0.000	0.000
76	A	463	GLN	0	-0.010	-0.004	26.158	-0.267	-0.267	0.000	0.000	0.000	0.000
77	A	464	VAL	0	0.046	0.038	24.239	-0.421	-0.421	0.000	0.000	0.000	0.000
78	A	465	ILE	0	-0.009	-0.010	23.857	-0.354	-0.354	0.000	0.000	0.000	0.000
79	A	466	ASN	0	-0.051	-0.038	27.581	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	467	ALA	0	0.006	0.005	30.180	-0.353	-0.353	0.000	0.000	0.000	0.000
81	A	468	ALA	0	0.085	0.039	29.344	-0.251	-0.251	0.000	0.000	0.000	0.000
82	A	469	LEU	0	-0.061	-0.023	31.383	-0.278	-0.278	0.000	0.000	0.000	0.000
83	A	470	ALA	0	-0.048	-0.016	33.713	-0.314	-0.314	0.000	0.000	0.000	0.000
84	A	471	LEU	0	-0.040	-0.026	33.620	-0.272	-0.272	0.000	0.000	0.000	0.000
85	A	472	ALA	0	-0.008	-0.003	34.476	-0.190	-0.190	0.000	0.000	0.000	0.000
86	A	473	ALA	0	0.044	0.029	36.432	-0.243	-0.243	0.000	0.000	0.000	0.000
87	A	474	LYS	1	0.838	0.916	39.111	-7.419	-7.419	0.000	0.000	0.000	0.000
88	A	475	PRO	0	0.066	0.061	38.616	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	476	GLN	0	-0.027	-0.029	39.698	-0.060	-0.060	0.000	0.000	0.000	0.000
90	A	477	SER	0	-0.068	-0.037	40.634	-0.134	-0.134	0.000	0.000	0.000	0.000
91	A	478	LYS	1	1.030	1.014	40.079	-6.972	-6.972	0.000	0.000	0.000	0.000
92	A	479	LEU	0	0.000	0.013	39.274	0.115	0.115	0.000	0.000	0.000	0.000
93	A	480	ALA	0	0.000	-0.007	37.239	0.172	0.172	0.000	0.000	0.000	0.000
94	A	481	GLN	0	-0.026	-0.014	35.454	0.226	0.226	0.000	0.000	0.000	0.000
95	A	482	GLU	-1	-0.897	-0.948	34.465	8.061	8.061	0.000	0.000	0.000	0.000
96	A	483	ASN	0	-0.037	-0.025	33.804	0.123	0.123	0.000	0.000	0.000	0.000
97	A	484	MET	0	0.014	0.035	28.362	0.282	0.282	0.000	0.000	0.000	0.000
98	A	485	ASP	-1	-0.882	-0.946	29.575	9.934	9.934	0.000	0.000	0.000	0.000
99	A	486	LEU	0	-0.007	0.001	29.210	0.333	0.333	0.000	0.000	0.000	0.000
100	A	487	PHE	0	-0.030	-0.033	27.671	0.253	0.253	0.000	0.000	0.000	0.000
101	A	488	LYS	1	0.945	0.985	25.483	-10.317	-10.317	0.000	0.000	0.000	0.000
102	A	489	GLU	-1	-0.943	-0.971	24.568	10.741	10.741	0.000	0.000	0.000	0.000
103	A	490	GLN	0	-0.058	-0.034	24.304	0.672	0.672	0.000	0.000	0.000	0.000
104	A	491	TRP	0	0.010	0.000	18.310	0.356	0.356	0.000	0.000	0.000	0.000
105	A	492	GLU	-1	-0.917	-0.966	20.241	13.313	13.313	0.000	0.000	0.000	0.000
106	A	493	LYS	1	0.936	0.966	19.665	-10.938	-10.938	0.000	0.000	0.000	0.000
107	A	494	GLN	0	0.036	0.011	18.937	1.218	1.218	0.000	0.000	0.000	0.000
108	A	495	VAL	0	0.022	0.030	15.028	0.950	0.950	0.000	0.000	0.000	0.000
109	A	496	ARG	1	0.863	0.927	14.275	-17.550	-17.550	0.000	0.000	0.000	0.000
110	A	497	VAL	0	-0.026	-0.018	15.142	0.772	0.772	0.000	0.000	0.000	0.000
111	A	498	LEU	0	-0.018	-0.015	11.748	0.982	0.982	0.000	0.000	0.000	0.000
112	A	499	THR	0	-0.018	-0.019	10.389	2.009	2.009	0.000	0.000	0.000	0.000
113	A	500	ASP	-1	-0.720	-0.839	10.231	21.852	21.852	0.000	0.000	0.000	0.000
114	A	501	ALA	0	-0.035	-0.005	11.897	0.973	0.973	0.000	0.000	0.000	0.000
115	A	502	VAL	0	-0.014	-0.031	6.218	1.373	1.373	0.000	0.000	0.000	0.000
116	A	503	ASP	-1	-0.837	-0.897	7.219	38.122	38.122	0.000	0.000	0.000	0.000
117	A	504	ASP	-1	-0.851	-0.927	8.271	24.469	24.469	0.000	0.000	0.000	0.000
118	A	505	ILE	0	-0.163	-0.088	7.012	-2.226	-2.226	0.000	0.000	0.000	0.000
119	A	506	THR	0	-0.046	-0.012	2.853	3.513	4.914	0.541	-0.664	-1.277	0.008
120	A	507	SER	0	-0.021	-0.021	4.795	3.475	3.754	-0.001	-0.008	-0.270	0.000
121	A	508	ILE	0	0.046	0.026	6.894	-3.314	-3.314	0.000	0.000	0.000	0.000
122	A	509	ASP	-1	-0.820	-0.910	9.522	23.018	23.018	0.000	0.000	0.000	0.000
123	A	510	ASP	-1	-0.824	-0.903	6.309	40.651	40.651	0.000	0.000	0.000	0.000
124	A	511	PHE	0	-0.002	0.003	9.684	-3.679	-3.679	0.000	0.000	0.000	0.000
125	A	512	LEU	0	-0.016	0.000	12.098	-2.668	-2.668	0.000	0.000	0.000	0.000
126	A	513	ALA	0	0.004	0.011	12.334	-1.908	-1.908	0.000	0.000	0.000	0.000
127	A	514	VAL	0	0.022	0.010	11.953	-1.863	-1.863	0.000	0.000	0.000	0.000
128	A	515	SER	0	-0.091	-0.077	14.674	-1.750	-1.750	0.000	0.000	0.000	0.000
129	A	516	GLU	-1	-0.885	-0.933	17.363	15.799	15.799	0.000	0.000	0.000	0.000
130	A	517	ASN	0	-0.011	-0.004	15.835	-1.774	-1.774	0.000	0.000	0.000	0.000
131	A	518	HIS	0	-0.006	0.001	16.987	-1.079	-1.079	0.000	0.000	0.000	0.000
132	A	519	ILE	0	0.014	0.027	20.571	-0.844	-0.844	0.000	0.000	0.000	0.000
133	A	520	LEU	0	0.002	0.003	22.586	-0.735	-0.735	0.000	0.000	0.000	0.000
134	A	521	GLU	-1	-0.970	-0.987	21.118	13.874	13.874	0.000	0.000	0.000	0.000
135	A	522	ASP	-1	-0.916	-0.978	24.067	12.527	12.527	0.000	0.000	0.000	0.000
136	A	523	VAL	0	0.002	-0.010	26.338	-0.616	-0.616	0.000	0.000	0.000	0.000
137	A	524	ASN	0	-0.021	-0.017	27.035	-0.684	-0.684	0.000	0.000	0.000	0.000
138	A	525	LYS	1	0.928	0.972	25.107	-12.492	-12.492	0.000	0.000	0.000	0.000
139	A	526	CYS	0	-0.035	0.004	30.127	-0.391	-0.391	0.000	0.000	0.000	0.000
140	A	527	VAL	0	0.016	0.011	32.400	-0.353	-0.353	0.000	0.000	0.000	0.000
141	A	528	ILE	0	-0.002	-0.004	31.889	-0.284	-0.284	0.000	0.000	0.000	0.000
142	A	529	ALA	0	0.041	0.020	34.283	-0.262	-0.262	0.000	0.000	0.000	0.000
143	A	530	LEU	0	-0.007	-0.002	35.996	-0.292	-0.292	0.000	0.000	0.000	0.000
144	A	531	GLN	0	-0.089	-0.038	37.983	-0.191	-0.191	0.000	0.000	0.000	0.000
145	A	532	GLU	-1	-1.050	-1.011	37.377	8.172	8.172	0.000	0.000	0.000	0.000
146	A	533	LYS	1	0.873	0.924	40.529	-7.117	-7.117	0.000	0.000	0.000	0.000
147	A	534	ASP	-1	-0.839	-0.915	36.334	8.535	8.535	0.000	0.000	0.000	0.000
148	A	535	VAL	0	0.006	-0.015	37.602	0.237	0.237	0.000	0.000	0.000	0.000
149	A	536	ASP	-1	-0.921	-0.948	35.565	9.181	9.181	0.000	0.000	0.000	0.000
150	A	537	GLY	0	0.061	0.027	33.659	0.308	0.308	0.000	0.000	0.000	0.000
151	A	538	LEU	0	-0.037	-0.017	32.880	0.413	0.413	0.000	0.000	0.000	0.000
152	A	539	ASP	-1	-0.874	-0.945	33.387	9.181	9.181	0.000	0.000	0.000	0.000
153	A	540	ARG	1	0.836	0.927	30.840	-9.054	-9.054	0.000	0.000	0.000	0.000
154	A	541	THR	0	-0.039	-0.025	28.181	0.558	0.558	0.000	0.000	0.000	0.000
155	A	542	ALA	0	0.038	0.008	28.613	0.434	0.434	0.000	0.000	0.000	0.000
156	A	543	GLY	0	-0.037	-0.020	29.629	0.221	0.221	0.000	0.000	0.000	0.000
157	A	544	ALA	0	-0.021	-0.013	25.017	0.355	0.355	0.000	0.000	0.000	0.000
158	A	545	ILE	0	0.040	0.030	24.554	0.624	0.624	0.000	0.000	0.000	0.000
159	A	546	ARG	1	0.917	0.956	25.241	-9.701	-9.701	0.000	0.000	0.000	0.000
160	A	547	GLY	0	0.004	0.015	24.791	0.177	0.177	0.000	0.000	0.000	0.000
161	A	548	ARG	1	0.812	0.880	14.671	-18.913	-18.913	0.000	0.000	0.000	0.000
162	A	549	ALA	0	0.046	0.015	21.037	0.676	0.676	0.000	0.000	0.000	0.000
163	A	550	ALA	0	-0.019	-0.007	23.027	0.197	0.197	0.000	0.000	0.000	0.000
164	A	551	ARG	1	0.901	0.957	14.019	-19.684	-19.684	0.000	0.000	0.000	0.000
165	A	552	VAL	0	0.015	0.007	17.952	0.666	0.666	0.000	0.000	0.000	0.000
166	A	553	ILE	0	-0.022	-0.014	19.402	0.301	0.301	0.000	0.000	0.000	0.000
167	A	554	HIS	0	-0.026	-0.007	19.171	-0.580	-0.580	0.000	0.000	0.000	0.000
168	A	555	VAL	0	-0.001	-0.011	14.427	0.084	0.084	0.000	0.000	0.000	0.000
169	A	556	VAL	0	0.019	0.013	16.355	0.639	0.639	0.000	0.000	0.000	0.000
170	A	557	THR	0	-0.037	-0.020	18.025	-0.213	-0.213	0.000	0.000	0.000	0.000
171	A	558	SER	0	-0.035	-0.009	18.552	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	559	GLU	-1	-0.869	-0.942	12.754	24.000	24.000	0.000	0.000	0.000	0.000
173	A	560	MET	0	-0.122	-0.065	16.884	-0.300	-0.300	0.000	0.000	0.000	0.000
174	A	561	ASP	-1	-0.916	-0.949	19.573	13.369	13.369	0.000	0.000	0.000	0.000
175	A	562	ASN	0	-0.103	-0.037	15.372	-1.187	-1.187	0.000	0.000	0.000	0.000
176	A	563	TYR	0	-0.069	-0.030	13.728	0.310	0.310	0.000	0.000	0.000	0.000
177	A	564	GLU	-1	-0.950	-0.966	19.789	11.902	11.902	0.000	0.000	0.000	0.000
178	A	565	PRO	0	-0.017	-0.017	23.081	0.162	0.162	0.000	0.000	0.000	0.000
179	A	566	GLY	0	0.025	0.003	25.103	-0.269	-0.269	0.000	0.000	0.000	0.000
180	A	567	VAL	0	-0.055	-0.035	25.906	-0.132	-0.132	0.000	0.000	0.000	0.000
181	A	568	TYR	0	-0.042	-0.018	16.176	-0.400	-0.400	0.000	0.000	0.000	0.000
182	A	569	THR	0	0.161	0.062	20.679	-0.091	-0.091	0.000	0.000	0.000	0.000
183	A	570	GLU	-1	-0.943	-0.960	22.564	11.352	11.352	0.000	0.000	0.000	0.000
184	A	571	LYS	1	0.865	0.937	24.052	-11.399	-11.399	0.000	0.000	0.000	0.000
185	A	572	VAL	0	0.032	0.017	19.401	-0.130	-0.130	0.000	0.000	0.000	0.000
186	A	573	LEU	0	-0.001	-0.009	22.503	-0.139	-0.139	0.000	0.000	0.000	0.000
187	A	574	GLU	-1	-0.975	-0.972	24.876	10.425	10.425	0.000	0.000	0.000	0.000
188	A	575	ALA	0	0.022	0.006	23.611	-0.353	-0.353	0.000	0.000	0.000	0.000
189	A	576	THR	0	0.039	0.014	22.002	-0.277	-0.277	0.000	0.000	0.000	0.000
190	A	577	LYS	1	0.952	0.973	24.796	-11.364	-11.364	0.000	0.000	0.000	0.000
191	A	578	LEU	0	-0.024	0.009	28.214	-0.455	-0.455	0.000	0.000	0.000	0.000
192	A	579	LEU	0	0.035	0.010	24.176	-0.404	-0.404	0.000	0.000	0.000	0.000
193	A	580	SER	0	0.025	-0.006	27.334	-0.172	-0.172	0.000	0.000	0.000	0.000
194	A	581	ASN	0	-0.061	-0.033	29.030	-0.297	-0.297	0.000	0.000	0.000	0.000
195	A	582	THR	0	-0.051	-0.023	31.890	-0.485	-0.485	0.000	0.000	0.000	0.000
196	A	583	VAL	0	-0.008	0.001	29.443	-0.256	-0.256	0.000	0.000	0.000	0.000
197	A	584	MET	0	0.028	0.024	27.772	-0.058	-0.058	0.000	0.000	0.000	0.000
198	A	585	PRO	0	-0.044	-0.021	30.991	-0.175	-0.175	0.000	0.000	0.000	0.000
199	A	586	ARG	1	1.031	1.014	34.616	-8.724	-8.724	0.000	0.000	0.000	0.000
200	A	587	PHE	0	0.011	0.021	30.649	-0.136	-0.136	0.000	0.000	0.000	0.000
201	A	588	THR	0	-0.029	-0.026	33.109	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	589	GLU	-1	-0.949	-0.967	35.134	7.937	7.937	0.000	0.000	0.000	0.000
203	A	590	GLN	0	-0.052	-0.033	36.702	-0.239	-0.239	0.000	0.000	0.000	0.000
204	A	591	VAL	0	-0.041	-0.019	33.902	-0.131	-0.131	0.000	0.000	0.000	0.000
205	A	592	GLU	-1	-0.940	-0.970	37.303	8.227	8.227	0.000	0.000	0.000	0.000
206	A	593	ALA	0	0.046	0.028	39.853	-0.207	-0.207	0.000	0.000	0.000	0.000
207	A	594	ALA	0	-0.030	-0.013	39.312	-0.198	-0.198	0.000	0.000	0.000	0.000
208	A	595	VAL	0	-0.040	-0.039	38.396	-0.125	-0.125	0.000	0.000	0.000	0.000
209	A	596	GLU	-1	-0.929	-0.939	41.509	6.888	6.888	0.000	0.000	0.000	0.000
210	A	597	ALA	0	-0.050	-0.028	44.810	-0.165	-0.165	0.000	0.000	0.000	0.000
211	A	598	LEU	0	0.005	-0.002	41.061	-0.130	-0.130	0.000	0.000	0.000	0.000
212	A	599	SER	0	-0.122	-0.058	44.533	-0.122	-0.122	0.000	0.000	0.000	0.000
213	A	600	SER	0	-0.036	-0.020	46.554	-0.158	-0.158	0.000	0.000	0.000	0.000
214	A	601	ASP	-1	-0.909	-0.952	49.868	5.959	5.959	0.000	0.000	0.000	0.000
215	A	602	PRO	0	-0.054	-0.055	51.282	0.043	0.043	0.000	0.000	0.000	0.000
216	A	603	ALA	0	0.039	0.052	50.331	0.018	0.018	0.000	0.000	0.000	0.000
217	A	604	GLN	0	-0.142	-0.098	49.477	0.132	0.132	0.000	0.000	0.000	0.000
218	A	605	PRO	0	-0.003	0.008	46.500	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	606	MET	0	0.022	0.019	42.511	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	607	ASP	-1	-0.864	-0.926	43.440	7.367	7.367	0.000	0.000	0.000	0.000
221	A	608	GLU	-1	-0.875	-0.947	39.818	8.007	8.007	0.000	0.000	0.000	0.000
222	A	609	ASN	0	-0.044	-0.045	39.363	0.357	0.357	0.000	0.000	0.000	0.000
223	A	610	GLU	-1	-0.847	-0.901	38.914	7.789	7.789	0.000	0.000	0.000	0.000
224	A	611	PHE	0	0.037	0.022	34.027	0.306	0.306	0.000	0.000	0.000	0.000
225	A	612	ILE	0	-0.005	-0.006	34.403	0.370	0.370	0.000	0.000	0.000	0.000
226	A	613	ASP	-1	-0.899	-0.940	33.951	8.949	8.949	0.000	0.000	0.000	0.000
227	A	614	ALA	0	-0.019	-0.012	33.848	0.311	0.311	0.000	0.000	0.000	0.000
228	A	615	SER	0	-0.023	-0.029	31.094	0.385	0.385	0.000	0.000	0.000	0.000
229	A	616	ARG	1	0.874	0.942	29.704	-9.156	-9.156	0.000	0.000	0.000	0.000
230	A	617	LEU	0	-0.005	0.003	28.971	0.396	0.396	0.000	0.000	0.000	0.000
231	A	618	VAL	0	0.003	-0.008	26.164	0.358	0.358	0.000	0.000	0.000	0.000
232	A	619	TYR	0	-0.027	-0.012	21.870	0.341	0.341	0.000	0.000	0.000	0.000
233	A	620	ASP	-1	-0.874	-0.949	24.311	11.843	11.843	0.000	0.000	0.000	0.000
234	A	621	GLY	0	0.008	0.009	25.313	0.264	0.264	0.000	0.000	0.000	0.000
235	A	622	ILE	0	-0.009	-0.004	20.026	0.450	0.450	0.000	0.000	0.000	0.000
236	A	623	ARG	1	0.949	0.987	20.468	-11.966	-11.966	0.000	0.000	0.000	0.000
237	A	624	ASP	-1	-0.986	-0.994	21.087	12.863	12.863	0.000	0.000	0.000	0.000
238	A	625	ILE	0	-0.038	-0.014	18.994	0.282	0.282	0.000	0.000	0.000	0.000
239	A	626	ARG	1	0.819	0.882	13.200	-20.856	-20.856	0.000	0.000	0.000	0.000
240	A	627	LYS	1	0.938	0.952	17.423	-13.428	-13.428	0.000	0.000	0.000	0.000
241	A	628	ALA	0	-0.029	-0.006	19.398	0.159	0.159	0.000	0.000	0.000	0.000
242	A	629	VAL	0	0.014	-0.004	14.409	-0.056	-0.056	0.000	0.000	0.000	0.000
243	A	630	LEU	0	-0.036	-0.001	13.417	0.843	0.843	0.000	0.000	0.000	0.000
244	A	631	MET	0	-0.120	-0.044	16.221	-0.243	-0.243	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:388:ASP)