FMO DATABASE

FMODB ID: YZ832

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2804238.533523
FMO2-HF: Nuclear repulsion	2708629.919579
FMO2-HF: Total energy	-95608.613945
FMO2-MP2: Total energy	-95885.459524

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.
224.023	229.503	0.735	-2.42	-3.796	0.015

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 : -0.805 / q_NPA : -0.887

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	0.040	0.034	3.492	-9.671	-7.060	-0.012	-1.164	-1.435	0.003
4	A	391	SER	0	0.018	0.003	5.683	1.193	1.193	0.000	0.000	0.000	0.000
5	A	392	ASP	-1	-0.745	-0.872	8.055	23.863	23.863	0.000	0.000	0.000	0.000
6	A	393	SER	0	-0.044	-0.026	10.802	-1.191	-1.191	0.000	0.000	0.000	0.000
7	A	394	PHE	0	-0.089	-0.042	8.385	-1.278	-1.278	0.000	0.000	0.000	0.000
8	A	395	LEU	0	0.002	-0.010	6.614	-1.032	-1.032	0.000	0.000	0.000	0.000
9	A	396	GLU	-1	-0.834	-0.911	10.750	17.203	17.203	0.000	0.000	0.000	0.000
10	A	397	THR	0	-0.067	-0.025	14.236	-1.861	-1.861	0.000	0.000	0.000	0.000
11	A	398	ASN	0	0.080	0.020	16.361	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	399	VAL	0	0.000	0.004	19.381	-0.750	-0.750	0.000	0.000	0.000	0.000
13	A	400	PRO	0	0.014	-0.002	18.503	-0.714	-0.714	0.000	0.000	0.000	0.000
14	A	401	LEU	0	0.011	0.020	21.683	-0.563	-0.563	0.000	0.000	0.000	0.000
15	A	402	LEU	0	0.003	0.003	23.278	-0.613	-0.613	0.000	0.000	0.000	0.000
16	A	403	VAL	0	-0.007	-0.002	24.953	-0.527	-0.527	0.000	0.000	0.000	0.000
17	A	404	LEU	0	-0.022	-0.007	25.564	-0.469	-0.469	0.000	0.000	0.000	0.000
18	A	405	ILE	0	0.024	-0.005	26.951	-0.450	-0.450	0.000	0.000	0.000	0.000
19	A	406	GLU	-1	-0.806	-0.872	29.448	8.574	8.574	0.000	0.000	0.000	0.000
20	A	407	ALA	0	0.023	0.007	30.686	-0.336	-0.336	0.000	0.000	0.000	0.000
21	A	408	ALA	0	-0.012	-0.012	31.806	-0.325	-0.325	0.000	0.000	0.000	0.000
22	A	409	LYS	1	0.823	0.891	33.476	-9.072	-9.072	0.000	0.000	0.000	0.000
23	A	410	ASN	0	-0.097	-0.053	34.380	-0.296	-0.296	0.000	0.000	0.000	0.000
24	A	411	GLY	0	0.016	0.003	36.844	-0.171	-0.171	0.000	0.000	0.000	0.000
25	A	412	ASN	0	-0.046	-0.010	34.713	-0.217	-0.217	0.000	0.000	0.000	0.000
26	A	413	GLU	-1	-0.818	-0.933	34.110	9.044	9.044	0.000	0.000	0.000	0.000
27	A	414	LYS	1	0.779	0.887	31.711	-9.291	-9.291	0.000	0.000	0.000	0.000
28	A	415	GLU	-1	-0.821	-0.887	30.256	9.647	9.647	0.000	0.000	0.000	0.000
29	A	416	VAL	0	0.003	0.011	29.270	0.395	0.395	0.000	0.000	0.000	0.000
30	A	417	LYS	1	0.837	0.899	28.830	-8.771	-8.771	0.000	0.000	0.000	0.000
31	A	418	GLU	-1	-0.817	-0.883	27.071	10.331	10.331	0.000	0.000	0.000	0.000
32	A	419	TYR	0	-0.024	-0.045	24.842	0.653	0.653	0.000	0.000	0.000	0.000
33	A	420	ALA	0	0.020	0.012	23.988	0.503	0.503	0.000	0.000	0.000	0.000
34	A	421	GLN	0	-0.139	-0.066	22.866	-0.109	-0.109	0.000	0.000	0.000	0.000
35	A	422	VAL	0	0.044	0.013	19.842	0.563	0.563	0.000	0.000	0.000	0.000
36	A	423	PHE	0	-0.018	-0.010	19.259	0.801	0.801	0.000	0.000	0.000	0.000
37	A	424	ARG	1	0.956	0.982	19.073	-11.846	-11.846	0.000	0.000	0.000	0.000
38	A	425	GLU	-1	-0.891	-0.937	17.602	14.667	14.667	0.000	0.000	0.000	0.000
39	A	426	HIS	0	-0.002	0.006	13.577	0.748	0.748	0.000	0.000	0.000	0.000
40	A	427	ALA	0	0.028	0.014	14.067	1.264	1.264	0.000	0.000	0.000	0.000
41	A	428	ASN	0	-0.037	-0.031	14.491	0.247	0.247	0.000	0.000	0.000	0.000
42	A	429	LYS	1	0.820	0.902	9.541	-22.356	-22.356	0.000	0.000	0.000	0.000
43	A	430	LEU	0	0.034	0.019	9.886	2.438	2.438	0.000	0.000	0.000	0.000
44	A	431	ILE	0	0.031	0.018	10.299	1.810	1.810	0.000	0.000	0.000	0.000
45	A	432	GLU	-1	-0.861	-0.912	9.524	23.604	23.604	0.000	0.000	0.000	0.000
46	A	433	VAL	0	-0.003	0.003	4.995	2.114	2.114	0.000	0.000	0.000	0.000
47	A	434	ALA	0	0.043	0.032	6.470	4.410	4.410	0.000	0.000	0.000	0.000
48	A	435	ASN	0	-0.040	-0.033	8.743	0.052	0.052	0.000	0.000	0.000	0.000
49	A	436	LEU	0	-0.047	-0.020	5.049	-0.645	-0.645	0.000	0.000	0.000	0.000
50	A	437	ALA	0	0.093	0.059	4.167	1.684	1.971	-0.001	-0.034	-0.253	0.000
51	A	438	CYS	0	-0.059	-0.032	5.110	-3.170	-3.162	-0.001	-0.001	-0.006	0.000
52	A	439	SER	0	-0.152	-0.084	7.265	-2.125	-2.125	0.000	0.000	0.000	0.000
53	A	440	ILE	0	0.013	0.006	2.800	-5.442	-4.125	0.581	-0.739	-1.159	0.008
54	A	441	SER	0	0.011	0.030	7.315	-1.498	-1.498	0.000	0.000	0.000	0.000
55	A	442	ASN	0	0.008	-0.008	8.822	-2.813	-2.813	0.000	0.000	0.000	0.000
56	A	443	ASN	0	0.000	0.002	11.409	-3.504	-3.504	0.000	0.000	0.000	0.000
57	A	444	GLU	-1	-0.874	-0.942	13.163	17.550	17.550	0.000	0.000	0.000	0.000
58	A	445	GLU	-1	-0.803	-0.900	15.608	15.236	15.236	0.000	0.000	0.000	0.000
59	A	446	GLY	0	0.028	0.020	12.782	-0.326	-0.326	0.000	0.000	0.000	0.000
60	A	447	VAL	0	0.011	0.003	10.694	0.698	0.698	0.000	0.000	0.000	0.000
61	A	448	LYS	1	0.771	0.873	12.758	-15.521	-15.521	0.000	0.000	0.000	0.000
62	A	449	LEU	0	0.002	0.008	14.767	-0.538	-0.538	0.000	0.000	0.000	0.000
63	A	450	VAL	0	0.047	0.024	9.772	-0.777	-0.777	0.000	0.000	0.000	0.000
64	A	451	ARG	1	0.921	0.951	12.305	-23.252	-23.252	0.000	0.000	0.000	0.000
65	A	452	MET	0	-0.045	-0.013	14.989	-1.171	-1.171	0.000	0.000	0.000	0.000
66	A	453	SER	0	-0.005	-0.003	15.355	-0.489	-0.489	0.000	0.000	0.000	0.000
67	A	454	ALA	0	0.044	0.013	13.833	-0.564	-0.564	0.000	0.000	0.000	0.000
68	A	455	SER	0	-0.001	-0.015	15.926	-0.944	-0.944	0.000	0.000	0.000	0.000
69	A	456	GLN	0	-0.028	-0.011	19.239	-1.034	-1.034	0.000	0.000	0.000	0.000
70	A	457	LEU	0	0.022	0.022	15.494	-0.725	-0.725	0.000	0.000	0.000	0.000
71	A	458	GLU	-1	-0.949	-0.986	16.996	16.079	16.079	0.000	0.000	0.000	0.000
72	A	459	ALA	0	-0.035	-0.019	20.326	-0.665	-0.665	0.000	0.000	0.000	0.000
73	A	460	LEU	0	0.004	0.012	22.013	-0.679	-0.679	0.000	0.000	0.000	0.000
74	A	461	CYS	0	-0.030	0.006	20.844	-0.515	-0.515	0.000	0.000	0.000	0.000
75	A	462	PRO	0	0.021	-0.010	22.990	-0.417	-0.417	0.000	0.000	0.000	0.000
76	A	463	GLN	0	-0.047	-0.026	26.243	-0.743	-0.743	0.000	0.000	0.000	0.000
77	A	464	VAL	0	0.026	0.019	23.997	-0.412	-0.412	0.000	0.000	0.000	0.000
78	A	465	ILE	0	0.007	0.004	23.717	-0.328	-0.328	0.000	0.000	0.000	0.000
79	A	466	ASN	0	-0.019	-0.027	27.656	-0.303	-0.303	0.000	0.000	0.000	0.000
80	A	467	ALA	0	-0.007	0.011	30.170	-0.388	-0.388	0.000	0.000	0.000	0.000
81	A	468	ALA	0	0.077	0.027	29.250	-0.302	-0.302	0.000	0.000	0.000	0.000
82	A	469	LEU	0	-0.039	-0.019	31.195	-0.318	-0.318	0.000	0.000	0.000	0.000
83	A	470	ALA	0	-0.051	-0.023	33.602	-0.315	-0.315	0.000	0.000	0.000	0.000
84	A	471	LEU	0	-0.042	-0.016	33.482	-0.285	-0.285	0.000	0.000	0.000	0.000
85	A	472	ALA	0	0.023	0.012	34.312	-0.223	-0.223	0.000	0.000	0.000	0.000
86	A	473	ALA	0	-0.020	-0.009	36.360	-0.240	-0.240	0.000	0.000	0.000	0.000
87	A	474	LYS	1	0.848	0.915	39.202	-7.511	-7.511	0.000	0.000	0.000	0.000
88	A	475	PRO	0	0.093	0.071	38.750	-0.037	-0.037	0.000	0.000	0.000	0.000
89	A	476	GLN	0	-0.009	-0.008	39.822	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	477	SER	0	-0.051	-0.018	40.331	-0.158	-0.158	0.000	0.000	0.000	0.000
91	A	478	LYS	1	0.866	0.911	39.784	-7.239	-7.239	0.000	0.000	0.000	0.000
92	A	479	LEU	0	0.014	0.017	39.197	0.136	0.136	0.000	0.000	0.000	0.000
93	A	480	ALA	0	0.023	0.012	36.891	0.189	0.189	0.000	0.000	0.000	0.000
94	A	481	GLN	0	-0.015	-0.016	35.191	0.256	0.256	0.000	0.000	0.000	0.000
95	A	482	GLU	-1	-0.770	-0.868	34.337	7.947	7.947	0.000	0.000	0.000	0.000
96	A	483	ASN	0	-0.057	-0.037	33.907	0.134	0.134	0.000	0.000	0.000	0.000
97	A	484	MET	0	0.002	0.027	28.102	0.266	0.266	0.000	0.000	0.000	0.000
98	A	485	ASP	-1	-0.823	-0.912	29.591	10.223	10.223	0.000	0.000	0.000	0.000
99	A	486	LEU	0	0.007	0.006	29.348	0.285	0.285	0.000	0.000	0.000	0.000
100	A	487	PHE	0	-0.035	-0.016	27.522	0.245	0.245	0.000	0.000	0.000	0.000
101	A	488	LYS	1	0.819	0.911	25.214	-10.282	-10.282	0.000	0.000	0.000	0.000
102	A	489	GLU	-1	-0.826	-0.908	24.511	11.034	11.034	0.000	0.000	0.000	0.000
103	A	490	GLN	0	-0.072	-0.045	24.669	0.444	0.444	0.000	0.000	0.000	0.000
104	A	491	TRP	0	-0.004	0.002	18.115	0.375	0.375	0.000	0.000	0.000	0.000
105	A	492	GLU	-1	-0.872	-0.954	20.053	12.831	12.831	0.000	0.000	0.000	0.000
106	A	493	LYS	1	0.830	0.917	19.550	-10.559	-10.559	0.000	0.000	0.000	0.000
107	A	494	GLN	0	0.042	0.016	18.749	1.227	1.227	0.000	0.000	0.000	0.000
108	A	495	VAL	0	-0.015	0.011	14.998	0.932	0.932	0.000	0.000	0.000	0.000
109	A	496	ARG	1	0.832	0.911	13.730	-17.183	-17.183	0.000	0.000	0.000	0.000
110	A	497	VAL	0	0.006	0.001	15.044	0.820	0.820	0.000	0.000	0.000	0.000
111	A	498	LEU	0	-0.015	-0.014	11.588	1.022	1.022	0.000	0.000	0.000	0.000
112	A	499	THR	0	-0.035	-0.032	10.491	2.224	2.224	0.000	0.000	0.000	0.000
113	A	500	ASP	-1	-0.744	-0.847	10.272	20.528	20.528	0.000	0.000	0.000	0.000
114	A	501	ALA	0	-0.024	-0.012	12.085	0.692	0.692	0.000	0.000	0.000	0.000
115	A	502	VAL	0	-0.006	-0.018	6.093	1.476	1.476	0.000	0.000	0.000	0.000
116	A	503	ASP	-1	-0.860	-0.917	7.233	34.231	34.231	0.000	0.000	0.000	0.000
117	A	504	ASP	-1	-0.775	-0.879	8.320	22.004	22.004	0.000	0.000	0.000	0.000
118	A	505	ILE	0	-0.162	-0.078	6.716	-2.401	-2.401	0.000	0.000	0.000	0.000
119	A	506	THR	0	-0.042	-0.003	3.196	4.817	5.931	0.169	-0.480	-0.804	0.004
120	A	507	SER	0	-0.050	-0.072	5.225	1.748	1.891	-0.001	-0.002	-0.139	0.000
121	A	508	ILE	0	0.042	0.018	8.010	-2.543	-2.543	0.000	0.000	0.000	0.000
122	A	509	ASP	-1	-0.763	-0.862	10.775	20.374	20.374	0.000	0.000	0.000	0.000
123	A	510	ASP	-1	-0.822	-0.862	7.039	36.357	36.357	0.000	0.000	0.000	0.000
124	A	511	PHE	0	0.014	0.010	10.029	-2.629	-2.629	0.000	0.000	0.000	0.000
125	A	512	LEU	0	0.011	0.011	12.503	-2.260	-2.260	0.000	0.000	0.000	0.000
126	A	513	ALA	0	0.018	0.014	12.436	-1.621	-1.621	0.000	0.000	0.000	0.000
127	A	514	VAL	0	0.008	0.013	12.028	-1.517	-1.517	0.000	0.000	0.000	0.000
128	A	515	SER	0	-0.042	-0.035	14.794	-1.508	-1.508	0.000	0.000	0.000	0.000
129	A	516	GLU	-1	-0.859	-0.915	17.645	14.564	14.564	0.000	0.000	0.000	0.000
130	A	517	ASN	0	-0.046	-0.026	16.227	-1.498	-1.498	0.000	0.000	0.000	0.000
131	A	518	HIS	0	0.003	-0.015	17.072	-0.887	-0.887	0.000	0.000	0.000	0.000
132	A	519	ILE	0	0.009	0.017	20.579	-0.731	-0.731	0.000	0.000	0.000	0.000
133	A	520	LEU	0	-0.005	0.003	22.586	-0.710	-0.710	0.000	0.000	0.000	0.000
134	A	521	GLU	-1	-0.883	-0.933	21.336	12.818	12.818	0.000	0.000	0.000	0.000
135	A	522	ASP	-1	-0.829	-0.917	24.318	11.934	11.934	0.000	0.000	0.000	0.000
136	A	523	VAL	0	0.020	0.005	26.479	-0.515	-0.515	0.000	0.000	0.000	0.000
137	A	524	ASN	0	-0.077	-0.048	27.098	-0.742	-0.742	0.000	0.000	0.000	0.000
138	A	525	LYS	1	0.780	0.882	23.908	-12.600	-12.600	0.000	0.000	0.000	0.000
139	A	526	CYS	0	-0.046	-0.014	29.988	-0.330	-0.330	0.000	0.000	0.000	0.000
140	A	527	VAL	0	0.008	0.003	32.489	-0.331	-0.331	0.000	0.000	0.000	0.000
141	A	528	ILE	0	-0.012	-0.001	31.697	-0.256	-0.256	0.000	0.000	0.000	0.000
142	A	529	ALA	0	0.029	0.015	34.336	-0.259	-0.259	0.000	0.000	0.000	0.000
143	A	530	LEU	0	-0.003	-0.005	36.095	-0.259	-0.259	0.000	0.000	0.000	0.000
144	A	531	GLN	0	-0.102	-0.060	37.973	-0.175	-0.175	0.000	0.000	0.000	0.000
145	A	532	GLU	-1	-1.013	-1.011	37.016	8.016	8.016	0.000	0.000	0.000	0.000
146	A	533	LYS	1	0.826	0.907	40.536	-6.927	-6.927	0.000	0.000	0.000	0.000
147	A	534	ASP	-1	-0.842	-0.907	36.511	8.323	8.323	0.000	0.000	0.000	0.000
148	A	535	VAL	0	0.035	-0.006	37.698	0.221	0.221	0.000	0.000	0.000	0.000
149	A	536	ASP	-1	-0.865	-0.886	35.592	8.822	8.822	0.000	0.000	0.000	0.000
150	A	537	GLY	0	0.069	0.028	33.448	0.281	0.281	0.000	0.000	0.000	0.000
151	A	538	LEU	0	-0.011	0.006	32.745	0.377	0.377	0.000	0.000	0.000	0.000
152	A	539	ASP	-1	-0.861	-0.916	33.357	9.270	9.270	0.000	0.000	0.000	0.000
153	A	540	ARG	1	0.712	0.811	30.703	-8.552	-8.552	0.000	0.000	0.000	0.000
154	A	541	THR	0	-0.038	-0.025	28.154	0.547	0.547	0.000	0.000	0.000	0.000
155	A	542	ALA	0	0.035	0.009	28.469	0.397	0.397	0.000	0.000	0.000	0.000
156	A	543	GLY	0	-0.014	-0.005	29.549	0.218	0.218	0.000	0.000	0.000	0.000
157	A	544	ALA	0	-0.015	0.000	24.776	0.365	0.365	0.000	0.000	0.000	0.000
158	A	545	ILE	0	0.006	0.008	24.727	0.586	0.586	0.000	0.000	0.000	0.000
159	A	546	ARG	1	0.807	0.883	25.635	-9.099	-9.099	0.000	0.000	0.000	0.000
160	A	547	GLY	0	0.001	0.005	24.803	0.161	0.161	0.000	0.000	0.000	0.000
161	A	548	ARG	1	0.760	0.851	14.902	-17.813	-17.813	0.000	0.000	0.000	0.000
162	A	549	ALA	0	0.049	0.011	21.215	0.624	0.624	0.000	0.000	0.000	0.000
163	A	550	ALA	0	-0.026	-0.007	23.342	0.208	0.208	0.000	0.000	0.000	0.000
164	A	551	ARG	1	0.839	0.914	14.053	-19.094	-19.094	0.000	0.000	0.000	0.000
165	A	552	VAL	0	0.014	0.011	18.355	0.637	0.637	0.000	0.000	0.000	0.000
166	A	553	ILE	0	-0.006	-0.004	20.005	0.197	0.197	0.000	0.000	0.000	0.000
167	A	554	HIS	0	-0.013	0.007	19.614	-0.365	-0.365	0.000	0.000	0.000	0.000
168	A	555	VAL	0	-0.015	-0.006	14.873	0.120	0.120	0.000	0.000	0.000	0.000
169	A	556	VAL	0	0.012	0.005	17.512	0.604	0.604	0.000	0.000	0.000	0.000
170	A	557	THR	0	-0.044	-0.048	18.943	-0.303	-0.303	0.000	0.000	0.000	0.000
171	A	558	SER	0	-0.051	-0.031	19.441	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	559	GLU	-1	-0.824	-0.891	14.121	22.260	22.260	0.000	0.000	0.000	0.000
173	A	560	MET	0	-0.077	-0.040	17.474	-0.200	-0.200	0.000	0.000	0.000	0.000
174	A	561	ASP	-1	-0.882	-0.927	20.349	13.477	13.477	0.000	0.000	0.000	0.000
175	A	562	ASN	0	-0.118	-0.054	15.751	-0.813	-0.813	0.000	0.000	0.000	0.000
176	A	563	TYR	0	-0.122	-0.071	14.399	0.151	0.151	0.000	0.000	0.000	0.000
177	A	564	GLU	-1	-0.942	-0.972	20.486	11.682	11.682	0.000	0.000	0.000	0.000
178	A	565	PRO	0	-0.035	-0.012	23.884	0.079	0.079	0.000	0.000	0.000	0.000
179	A	566	GLY	0	0.009	-0.005	25.985	-0.357	-0.357	0.000	0.000	0.000	0.000
180	A	567	VAL	0	-0.060	-0.040	26.651	0.062	0.062	0.000	0.000	0.000	0.000
181	A	568	TYR	0	-0.028	-0.017	17.364	-0.447	-0.447	0.000	0.000	0.000	0.000
182	A	569	THR	0	0.153	0.067	21.705	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	570	GLU	-1	-0.851	-0.921	23.652	10.881	10.881	0.000	0.000	0.000	0.000
184	A	571	LYS	1	0.779	0.880	25.300	-10.964	-10.964	0.000	0.000	0.000	0.000
185	A	572	VAL	0	0.034	0.014	20.320	-0.136	-0.136	0.000	0.000	0.000	0.000
186	A	573	LEU	0	0.037	0.018	23.400	-0.143	-0.143	0.000	0.000	0.000	0.000
187	A	574	GLU	-1	-0.911	-0.931	25.667	10.071	10.071	0.000	0.000	0.000	0.000
188	A	575	ALA	0	0.020	0.019	24.657	-0.342	-0.342	0.000	0.000	0.000	0.000
189	A	576	THR	0	0.006	-0.005	22.839	-0.304	-0.304	0.000	0.000	0.000	0.000
190	A	577	LYS	1	0.854	0.919	25.832	-11.181	-11.181	0.000	0.000	0.000	0.000
191	A	578	LEU	0	-0.033	-0.008	29.516	-0.399	-0.399	0.000	0.000	0.000	0.000
192	A	579	LEU	0	0.036	0.011	24.848	-0.349	-0.349	0.000	0.000	0.000	0.000
193	A	580	SER	0	0.031	-0.015	28.044	-0.200	-0.200	0.000	0.000	0.000	0.000
194	A	581	ASN	0	-0.025	0.002	29.676	-0.188	-0.188	0.000	0.000	0.000	0.000
195	A	582	THR	0	-0.048	-0.034	32.714	-0.509	-0.509	0.000	0.000	0.000	0.000
196	A	583	VAL	0	0.009	0.035	29.923	-0.258	-0.258	0.000	0.000	0.000	0.000
197	A	584	MET	0	0.043	0.027	28.269	-0.122	-0.122	0.000	0.000	0.000	0.000
198	A	585	PRO	0	-0.036	-0.008	31.500	-0.178	-0.178	0.000	0.000	0.000	0.000
199	A	586	ARG	1	0.922	0.958	35.071	-8.589	-8.589	0.000	0.000	0.000	0.000
200	A	587	PHE	0	0.013	0.012	30.521	-0.123	-0.123	0.000	0.000	0.000	0.000
201	A	588	THR	0	-0.066	-0.051	33.342	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	589	GLU	-1	-0.930	-0.966	35.302	7.787	7.787	0.000	0.000	0.000	0.000
203	A	590	GLN	0	-0.031	-0.039	36.802	-0.144	-0.144	0.000	0.000	0.000	0.000
204	A	591	VAL	0	-0.016	0.000	33.614	-0.110	-0.110	0.000	0.000	0.000	0.000
205	A	592	GLU	-1	-0.803	-0.889	36.792	8.525	8.525	0.000	0.000	0.000	0.000
206	A	593	ALA	0	-0.009	0.003	39.834	-0.201	-0.201	0.000	0.000	0.000	0.000
207	A	594	ALA	0	0.004	0.003	39.088	-0.192	-0.192	0.000	0.000	0.000	0.000
208	A	595	VAL	0	0.010	-0.008	38.321	-0.132	-0.132	0.000	0.000	0.000	0.000
209	A	596	GLU	-1	-0.923	-0.942	41.312	6.720	6.720	0.000	0.000	0.000	0.000
210	A	597	ALA	0	-0.029	-0.003	44.707	-0.174	-0.174	0.000	0.000	0.000	0.000
211	A	598	LEU	0	-0.057	-0.030	40.745	-0.143	-0.143	0.000	0.000	0.000	0.000
212	A	599	SER	0	-0.108	-0.058	44.645	-0.081	-0.081	0.000	0.000	0.000	0.000
213	A	600	SER	0	-0.057	-0.039	46.481	-0.151	-0.151	0.000	0.000	0.000	0.000
214	A	601	ASP	-1	-0.908	-0.966	49.887	5.882	5.882	0.000	0.000	0.000	0.000
215	A	602	PRO	0	-0.052	-0.048	51.252	0.044	0.044	0.000	0.000	0.000	0.000
216	A	603	ALA	0	0.065	0.063	50.067	0.026	0.026	0.000	0.000	0.000	0.000
217	A	604	GLN	0	-0.111	-0.070	48.953	0.198	0.198	0.000	0.000	0.000	0.000
218	A	605	PRO	0	0.010	0.018	46.355	-0.047	-0.047	0.000	0.000	0.000	0.000
219	A	606	MET	0	0.026	0.022	42.596	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	607	ASP	-1	-0.855	-0.909	43.388	7.157	7.157	0.000	0.000	0.000	0.000
221	A	608	GLU	-1	-0.844	-0.919	39.641	7.874	7.874	0.000	0.000	0.000	0.000
222	A	609	ASN	0	-0.060	-0.051	39.381	0.294	0.294	0.000	0.000	0.000	0.000
223	A	610	GLU	-1	-0.902	-0.931	38.835	7.615	7.615	0.000	0.000	0.000	0.000
224	A	611	PHE	0	0.077	0.039	34.265	0.259	0.259	0.000	0.000	0.000	0.000
225	A	612	ILE	0	-0.011	0.013	34.717	0.363	0.363	0.000	0.000	0.000	0.000
226	A	613	ASP	-1	-0.854	-0.911	34.034	8.828	8.828	0.000	0.000	0.000	0.000
227	A	614	ALA	0	-0.034	-0.014	33.918	0.313	0.313	0.000	0.000	0.000	0.000
228	A	615	SER	0	-0.030	-0.037	31.397	0.346	0.346	0.000	0.000	0.000	0.000
229	A	616	ARG	1	0.827	0.899	29.726	-8.914	-8.914	0.000	0.000	0.000	0.000
230	A	617	LEU	0	-0.010	-0.006	29.030	0.407	0.407	0.000	0.000	0.000	0.000
231	A	618	VAL	0	0.014	0.005	26.214	0.300	0.300	0.000	0.000	0.000	0.000
232	A	619	TYR	0	-0.023	-0.034	21.775	0.232	0.232	0.000	0.000	0.000	0.000
233	A	620	ASP	-1	-0.865	-0.931	24.637	11.406	11.406	0.000	0.000	0.000	0.000
234	A	621	GLY	0	-0.008	-0.002	25.950	0.237	0.237	0.000	0.000	0.000	0.000
235	A	622	ILE	0	-0.009	-0.006	20.571	0.401	0.401	0.000	0.000	0.000	0.000
236	A	623	ARG	1	0.883	0.944	21.253	-11.616	-11.616	0.000	0.000	0.000	0.000
237	A	624	ASP	-1	-0.860	-0.924	21.710	12.467	12.467	0.000	0.000	0.000	0.000
238	A	625	ILE	0	0.004	0.000	20.199	0.114	0.114	0.000	0.000	0.000	0.000
239	A	626	ARG	1	0.795	0.863	13.374	-19.389	-19.389	0.000	0.000	0.000	0.000
240	A	627	LYS	1	0.787	0.871	18.508	-11.797	-11.797	0.000	0.000	0.000	0.000
241	A	628	ALA	0	-0.030	-0.009	20.701	0.141	0.141	0.000	0.000	0.000	0.000
242	A	629	VAL	0	0.025	0.004	15.651	0.029	0.029	0.000	0.000	0.000	0.000
243	A	630	LEU	0	-0.009	0.017	13.929	0.657	0.657	0.000	0.000	0.000	0.000
244	A	631	MET	0	-0.113	-0.037	17.367	-0.231	-0.231	0.000	0.000	0.000	0.000

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