FMO DATABASE

FMODB ID: 526MZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2800934.462354
FMO2-HF: Nuclear repulsion	2705326.751899
FMO2-HF: Total energy	-95607.710455
FMO2-MP2: Total energy	-95884.843577

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.
234.171	239.921	0.797	-2.461	-4.084	0.016

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 : -0.784 / q_NPA : -0.896

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	0.035	0.022	3.154	-10.357	-7.346	0.011	-1.335	-1.687	0.004
4	A	391	SER	0	0.029	0.013	5.088	1.554	1.654	-0.001	-0.003	-0.095	0.000
5	A	392	ASP	-1	-0.736	-0.873	7.824	25.298	25.298	0.000	0.000	0.000	0.000
6	A	393	SER	0	-0.081	-0.034	10.152	-1.416	-1.416	0.000	0.000	0.000	0.000
7	A	394	PHE	0	-0.070	-0.039	8.379	-1.536	-1.536	0.000	0.000	0.000	0.000
8	A	395	LEU	0	0.006	-0.013	6.568	-1.418	-1.418	0.000	0.000	0.000	0.000
9	A	396	GLU	-1	-0.844	-0.914	10.870	17.461	17.461	0.000	0.000	0.000	0.000
10	A	397	THR	0	-0.069	-0.014	14.045	-1.946	-1.946	0.000	0.000	0.000	0.000
11	A	398	ASN	0	0.089	0.024	16.420	-0.050	-0.050	0.000	0.000	0.000	0.000
12	A	399	VAL	0	-0.021	-0.006	19.297	-0.785	-0.785	0.000	0.000	0.000	0.000
13	A	400	PRO	0	0.033	0.013	18.588	-0.702	-0.702	0.000	0.000	0.000	0.000
14	A	401	LEU	0	0.016	0.026	21.526	-0.602	-0.602	0.000	0.000	0.000	0.000
15	A	402	LEU	0	0.005	0.001	23.139	-0.624	-0.624	0.000	0.000	0.000	0.000
16	A	403	VAL	0	0.006	-0.002	24.724	-0.520	-0.520	0.000	0.000	0.000	0.000
17	A	404	LEU	0	-0.037	-0.014	25.621	-0.496	-0.496	0.000	0.000	0.000	0.000
18	A	405	ILE	0	-0.001	-0.032	27.084	-0.454	-0.454	0.000	0.000	0.000	0.000
19	A	406	GLU	-1	-0.814	-0.888	29.179	8.713	8.713	0.000	0.000	0.000	0.000
20	A	407	ALA	0	0.019	0.010	30.540	-0.360	-0.360	0.000	0.000	0.000	0.000
21	A	408	ALA	0	-0.007	-0.011	31.773	-0.332	-0.332	0.000	0.000	0.000	0.000
22	A	409	LYS	1	0.834	0.909	33.284	-9.199	-9.199	0.000	0.000	0.000	0.000
23	A	410	ASN	0	-0.103	-0.060	34.605	-0.331	-0.331	0.000	0.000	0.000	0.000
24	A	411	GLY	0	0.038	0.013	37.418	-0.109	-0.109	0.000	0.000	0.000	0.000
25	A	412	ASN	0	-0.049	-0.003	34.556	-0.168	-0.168	0.000	0.000	0.000	0.000
26	A	413	GLU	-1	-0.889	-0.985	34.146	8.771	8.771	0.000	0.000	0.000	0.000
27	A	414	LYS	1	0.765	0.883	31.909	-9.215	-9.215	0.000	0.000	0.000	0.000
28	A	415	GLU	-1	-0.790	-0.880	30.258	9.699	9.699	0.000	0.000	0.000	0.000
29	A	416	VAL	0	0.016	0.037	29.294	0.428	0.428	0.000	0.000	0.000	0.000
30	A	417	LYS	1	0.898	0.946	28.775	-9.273	-9.273	0.000	0.000	0.000	0.000
31	A	418	GLU	-1	-0.823	-0.895	27.542	10.179	10.179	0.000	0.000	0.000	0.000
32	A	419	TYR	0	-0.017	-0.053	24.988	0.629	0.629	0.000	0.000	0.000	0.000
33	A	420	ALA	0	-0.014	0.003	23.981	0.527	0.527	0.000	0.000	0.000	0.000
34	A	421	GLN	0	-0.134	-0.072	22.948	-0.091	-0.091	0.000	0.000	0.000	0.000
35	A	422	VAL	0	0.048	0.033	19.819	0.547	0.547	0.000	0.000	0.000	0.000
36	A	423	PHE	0	0.009	0.000	19.258	0.788	0.788	0.000	0.000	0.000	0.000
37	A	424	ARG	1	0.948	0.970	18.857	-11.807	-11.807	0.000	0.000	0.000	0.000
38	A	425	GLU	-1	-0.885	-0.933	17.558	14.652	14.652	0.000	0.000	0.000	0.000
39	A	426	HIS	0	-0.021	-0.005	13.751	0.801	0.801	0.000	0.000	0.000	0.000
40	A	427	ALA	0	0.020	0.006	14.130	1.273	1.273	0.000	0.000	0.000	0.000
41	A	428	ASN	0	-0.029	-0.023	14.484	0.293	0.293	0.000	0.000	0.000	0.000
42	A	429	LYS	1	0.858	0.923	9.854	-22.085	-22.085	0.000	0.000	0.000	0.000
43	A	430	LEU	0	0.032	0.029	9.883	2.429	2.429	0.000	0.000	0.000	0.000
44	A	431	ILE	0	0.024	0.005	10.352	1.847	1.847	0.000	0.000	0.000	0.000
45	A	432	GLU	-1	-0.867	-0.908	9.641	23.354	23.354	0.000	0.000	0.000	0.000
46	A	433	VAL	0	-0.020	-0.013	4.830	2.147	2.147	0.000	0.000	0.000	0.000
47	A	434	ALA	0	0.037	0.028	6.366	4.302	4.302	0.000	0.000	0.000	0.000
48	A	435	ASN	0	-0.060	-0.058	8.463	0.438	0.438	0.000	0.000	0.000	0.000
49	A	436	LEU	0	-0.057	-0.023	5.185	-0.843	-0.843	0.000	0.000	0.000	0.000
50	A	437	ALA	0	0.084	0.051	4.381	1.312	1.566	-0.001	-0.020	-0.233	0.000
51	A	438	CYS	0	-0.063	-0.033	5.332	-2.775	-2.769	-0.001	-0.001	-0.003	0.000
52	A	439	SER	0	-0.112	-0.049	8.003	-1.086	-1.086	0.000	0.000	0.000	0.000
53	A	440	ILE	0	0.013	0.000	3.294	-4.513	-3.625	0.056	-0.396	-0.549	0.003
54	A	441	SER	0	-0.006	0.015	7.774	-1.462	-1.462	0.000	0.000	0.000	0.000
55	A	442	ASN	0	0.013	-0.004	8.983	-2.812	-2.812	0.000	0.000	0.000	0.000
56	A	443	ASN	0	-0.027	-0.006	11.675	-3.464	-3.464	0.000	0.000	0.000	0.000
57	A	444	GLU	-1	-0.859	-0.932	13.448	17.464	17.464	0.000	0.000	0.000	0.000
58	A	445	GLU	-1	-0.787	-0.898	15.869	15.291	15.291	0.000	0.000	0.000	0.000
59	A	446	GLY	0	-0.003	-0.001	12.881	-0.078	-0.078	0.000	0.000	0.000	0.000
60	A	447	VAL	0	0.048	0.022	10.629	0.871	0.871	0.000	0.000	0.000	0.000
61	A	448	LYS	1	0.793	0.897	12.784	-15.531	-15.531	0.000	0.000	0.000	0.000
62	A	449	LEU	0	0.008	0.007	14.763	-0.463	-0.463	0.000	0.000	0.000	0.000
63	A	450	VAL	0	0.061	0.031	9.829	-0.741	-0.741	0.000	0.000	0.000	0.000
64	A	451	ARG	1	0.910	0.964	13.057	-22.508	-22.508	0.000	0.000	0.000	0.000
65	A	452	MET	0	-0.041	-0.021	15.212	-1.069	-1.069	0.000	0.000	0.000	0.000
66	A	453	SER	0	-0.010	-0.009	15.144	-0.498	-0.498	0.000	0.000	0.000	0.000
67	A	454	ALA	0	0.038	0.010	13.750	-0.385	-0.385	0.000	0.000	0.000	0.000
68	A	455	SER	0	-0.035	-0.026	15.838	-0.899	-0.899	0.000	0.000	0.000	0.000
69	A	456	GLN	0	-0.026	-0.018	19.268	-0.843	-0.843	0.000	0.000	0.000	0.000
70	A	457	LEU	0	0.040	0.033	15.610	-0.689	-0.689	0.000	0.000	0.000	0.000
71	A	458	GLU	-1	-0.940	-0.971	17.402	15.705	15.705	0.000	0.000	0.000	0.000
72	A	459	ALA	0	-0.067	-0.042	20.369	-0.667	-0.667	0.000	0.000	0.000	0.000
73	A	460	LEU	0	0.015	0.007	22.387	-0.575	-0.575	0.000	0.000	0.000	0.000
74	A	461	CYS	0	-0.014	0.009	20.827	-0.524	-0.524	0.000	0.000	0.000	0.000
75	A	462	PRO	0	-0.001	-0.010	22.969	-0.461	-0.461	0.000	0.000	0.000	0.000
76	A	463	GLN	0	-0.020	-0.011	26.165	-0.372	-0.372	0.000	0.000	0.000	0.000
77	A	464	VAL	0	0.036	0.029	24.163	-0.436	-0.436	0.000	0.000	0.000	0.000
78	A	465	ILE	0	0.005	-0.001	23.674	-0.350	-0.350	0.000	0.000	0.000	0.000
79	A	466	ASN	0	-0.052	-0.038	27.591	-0.248	-0.248	0.000	0.000	0.000	0.000
80	A	467	ALA	0	0.001	0.006	30.220	-0.361	-0.361	0.000	0.000	0.000	0.000
81	A	468	ALA	0	0.089	0.039	29.390	-0.262	-0.262	0.000	0.000	0.000	0.000
82	A	469	LEU	0	-0.044	-0.018	31.044	-0.302	-0.302	0.000	0.000	0.000	0.000
83	A	470	ALA	0	-0.047	-0.016	33.722	-0.319	-0.319	0.000	0.000	0.000	0.000
84	A	471	LEU	0	-0.044	-0.028	33.614	-0.276	-0.276	0.000	0.000	0.000	0.000
85	A	472	ALA	0	-0.008	-0.002	34.434	-0.194	-0.194	0.000	0.000	0.000	0.000
86	A	473	ALA	0	0.035	0.023	36.445	-0.251	-0.251	0.000	0.000	0.000	0.000
87	A	474	LYS	1	0.845	0.917	39.129	-7.481	-7.481	0.000	0.000	0.000	0.000
88	A	475	PRO	0	0.078	0.064	38.664	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	476	GLN	0	-0.022	-0.021	39.706	-0.067	-0.067	0.000	0.000	0.000	0.000
90	A	477	SER	0	-0.063	-0.034	40.649	-0.124	-0.124	0.000	0.000	0.000	0.000
91	A	478	LYS	1	0.893	0.932	40.066	-7.291	-7.291	0.000	0.000	0.000	0.000
92	A	479	LEU	0	-0.011	0.005	39.439	0.133	0.133	0.000	0.000	0.000	0.000
93	A	480	ALA	0	0.011	-0.008	37.206	0.181	0.181	0.000	0.000	0.000	0.000
94	A	481	GLN	0	-0.021	-0.009	35.434	0.241	0.241	0.000	0.000	0.000	0.000
95	A	482	GLU	-1	-0.780	-0.876	34.449	7.986	7.986	0.000	0.000	0.000	0.000
96	A	483	ASN	0	-0.040	-0.024	33.775	0.155	0.155	0.000	0.000	0.000	0.000
97	A	484	MET	0	0.012	0.036	28.313	0.282	0.282	0.000	0.000	0.000	0.000
98	A	485	ASP	-1	-0.810	-0.903	29.553	10.201	10.201	0.000	0.000	0.000	0.000
99	A	486	LEU	0	-0.005	0.006	29.184	0.319	0.319	0.000	0.000	0.000	0.000
100	A	487	PHE	0	-0.035	-0.034	27.634	0.254	0.254	0.000	0.000	0.000	0.000
101	A	488	LYS	1	0.859	0.933	25.244	-10.329	-10.329	0.000	0.000	0.000	0.000
102	A	489	GLU	-1	-0.872	-0.920	24.542	10.913	10.913	0.000	0.000	0.000	0.000
103	A	490	GLN	0	-0.072	-0.044	24.263	0.558	0.558	0.000	0.000	0.000	0.000
104	A	491	TRP	0	0.001	-0.003	18.269	0.414	0.414	0.000	0.000	0.000	0.000
105	A	492	GLU	-1	-0.879	-0.954	20.197	13.077	13.077	0.000	0.000	0.000	0.000
106	A	493	LYS	1	0.854	0.917	19.633	-10.750	-10.750	0.000	0.000	0.000	0.000
107	A	494	GLN	0	0.044	0.022	18.897	1.305	1.305	0.000	0.000	0.000	0.000
108	A	495	VAL	0	0.018	0.029	15.006	0.971	0.971	0.000	0.000	0.000	0.000
109	A	496	ARG	1	0.840	0.920	13.652	-17.596	-17.596	0.000	0.000	0.000	0.000
110	A	497	VAL	0	-0.012	-0.011	15.089	0.816	0.816	0.000	0.000	0.000	0.000
111	A	498	LEU	0	-0.008	-0.013	11.670	1.084	1.084	0.000	0.000	0.000	0.000
112	A	499	THR	0	-0.042	-0.028	10.399	2.225	2.225	0.000	0.000	0.000	0.000
113	A	500	ASP	-1	-0.733	-0.841	10.168	21.317	21.317	0.000	0.000	0.000	0.000
114	A	501	ALA	0	-0.049	-0.012	11.775	0.963	0.963	0.000	0.000	0.000	0.000
115	A	502	VAL	0	0.001	-0.029	6.164	1.503	1.503	0.000	0.000	0.000	0.000
116	A	503	ASP	-1	-0.857	-0.916	6.980	36.738	36.738	0.000	0.000	0.000	0.000
117	A	504	ASP	-1	-0.799	-0.881	8.196	22.995	22.995	0.000	0.000	0.000	0.000
118	A	505	ILE	0	-0.145	-0.078	6.663	-2.172	-2.172	0.000	0.000	0.000	0.000
119	A	506	THR	0	-0.048	-0.010	2.745	4.348	5.641	0.734	-0.700	-1.327	0.009
120	A	507	SER	0	-0.057	-0.071	4.940	2.639	2.837	-0.001	-0.006	-0.190	0.000
121	A	508	ILE	0	0.045	0.018	7.428	-2.993	-2.993	0.000	0.000	0.000	0.000
122	A	509	ASP	-1	-0.768	-0.862	10.381	21.234	21.234	0.000	0.000	0.000	0.000
123	A	510	ASP	-1	-0.787	-0.851	6.663	39.238	39.238	0.000	0.000	0.000	0.000
124	A	511	PHE	0	0.008	0.009	9.901	-3.090	-3.090	0.000	0.000	0.000	0.000
125	A	512	LEU	0	-0.004	0.000	12.184	-2.399	-2.399	0.000	0.000	0.000	0.000
126	A	513	ALA	0	0.016	0.013	12.398	-1.759	-1.759	0.000	0.000	0.000	0.000
127	A	514	VAL	0	0.011	0.011	11.900	-1.710	-1.710	0.000	0.000	0.000	0.000
128	A	515	SER	0	-0.052	-0.049	14.649	-1.580	-1.580	0.000	0.000	0.000	0.000
129	A	516	GLU	-1	-0.854	-0.912	17.347	14.944	14.944	0.000	0.000	0.000	0.000
130	A	517	ASN	0	-0.058	-0.030	16.194	-1.547	-1.547	0.000	0.000	0.000	0.000
131	A	518	HIS	0	0.007	-0.010	16.770	-0.928	-0.928	0.000	0.000	0.000	0.000
132	A	519	ILE	0	0.014	0.024	20.538	-0.809	-0.809	0.000	0.000	0.000	0.000
133	A	520	LEU	0	0.013	0.011	22.586	-0.707	-0.707	0.000	0.000	0.000	0.000
134	A	521	GLU	-1	-0.914	-0.954	21.222	13.184	13.184	0.000	0.000	0.000	0.000
135	A	522	ASP	-1	-0.852	-0.935	24.252	12.216	12.216	0.000	0.000	0.000	0.000
136	A	523	VAL	0	0.010	0.000	26.304	-0.586	-0.586	0.000	0.000	0.000	0.000
137	A	524	ASN	0	-0.031	-0.021	26.654	-0.700	-0.700	0.000	0.000	0.000	0.000
138	A	525	LYS	1	0.806	0.903	23.825	-12.843	-12.843	0.000	0.000	0.000	0.000
139	A	526	CYS	0	-0.045	-0.003	29.873	-0.369	-0.369	0.000	0.000	0.000	0.000
140	A	527	VAL	0	0.008	0.001	32.366	-0.348	-0.348	0.000	0.000	0.000	0.000
141	A	528	ILE	0	-0.004	-0.001	31.814	-0.271	-0.271	0.000	0.000	0.000	0.000
142	A	529	ALA	0	0.047	0.022	34.218	-0.257	-0.257	0.000	0.000	0.000	0.000
143	A	530	LEU	0	-0.022	-0.011	35.963	-0.289	-0.289	0.000	0.000	0.000	0.000
144	A	531	GLN	0	-0.090	-0.047	37.750	-0.163	-0.163	0.000	0.000	0.000	0.000
145	A	532	GLU	-1	-1.030	-1.002	37.173	8.081	8.081	0.000	0.000	0.000	0.000
146	A	533	LYS	1	0.837	0.910	40.502	-6.971	-6.971	0.000	0.000	0.000	0.000
147	A	534	ASP	-1	-0.862	-0.936	36.358	8.419	8.419	0.000	0.000	0.000	0.000
148	A	535	VAL	0	-0.009	-0.022	37.547	0.234	0.234	0.000	0.000	0.000	0.000
149	A	536	ASP	-1	-0.857	-0.905	35.301	9.040	9.040	0.000	0.000	0.000	0.000
150	A	537	GLY	0	0.101	0.057	33.594	0.288	0.288	0.000	0.000	0.000	0.000
151	A	538	LEU	0	-0.033	-0.006	32.820	0.396	0.396	0.000	0.000	0.000	0.000
152	A	539	ASP	-1	-0.867	-0.932	33.305	9.294	9.294	0.000	0.000	0.000	0.000
153	A	540	ARG	1	0.752	0.866	30.573	-8.720	-8.720	0.000	0.000	0.000	0.000
154	A	541	THR	0	-0.048	-0.044	28.096	0.539	0.539	0.000	0.000	0.000	0.000
155	A	542	ALA	0	0.028	0.003	28.507	0.411	0.411	0.000	0.000	0.000	0.000
156	A	543	GLY	0	-0.021	-0.010	29.472	0.208	0.208	0.000	0.000	0.000	0.000
157	A	544	ALA	0	-0.023	-0.010	24.833	0.361	0.361	0.000	0.000	0.000	0.000
158	A	545	ILE	0	0.018	0.014	24.378	0.629	0.629	0.000	0.000	0.000	0.000
159	A	546	ARG	1	0.861	0.925	25.128	-9.228	-9.228	0.000	0.000	0.000	0.000
160	A	547	GLY	0	0.004	0.014	24.620	0.178	0.178	0.000	0.000	0.000	0.000
161	A	548	ARG	1	0.800	0.868	14.524	-18.509	-18.509	0.000	0.000	0.000	0.000
162	A	549	ALA	0	0.047	0.013	20.959	0.637	0.637	0.000	0.000	0.000	0.000
163	A	550	ALA	0	-0.020	-0.004	23.077	0.179	0.179	0.000	0.000	0.000	0.000
164	A	551	ARG	1	0.836	0.916	13.781	-19.592	-19.592	0.000	0.000	0.000	0.000
165	A	552	VAL	0	-0.005	-0.007	17.989	0.638	0.638	0.000	0.000	0.000	0.000
166	A	553	ILE	0	-0.014	-0.009	19.537	0.273	0.273	0.000	0.000	0.000	0.000
167	A	554	HIS	0	-0.022	0.003	19.252	-0.489	-0.489	0.000	0.000	0.000	0.000
168	A	555	VAL	0	-0.006	-0.015	14.543	0.145	0.145	0.000	0.000	0.000	0.000
169	A	556	VAL	0	0.013	0.014	17.047	0.636	0.636	0.000	0.000	0.000	0.000
170	A	557	THR	0	-0.042	-0.038	18.488	-0.191	-0.191	0.000	0.000	0.000	0.000
171	A	558	SER	0	-0.014	0.006	18.795	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	559	GLU	-1	-0.837	-0.914	13.660	22.463	22.463	0.000	0.000	0.000	0.000
173	A	560	MET	0	-0.098	-0.052	17.184	-0.295	-0.295	0.000	0.000	0.000	0.000
174	A	561	ASP	-1	-0.921	-0.952	19.943	13.338	13.338	0.000	0.000	0.000	0.000
175	A	562	ASN	0	-0.117	-0.050	15.744	-0.987	-0.987	0.000	0.000	0.000	0.000
176	A	563	TYR	0	-0.122	-0.060	13.919	0.018	0.018	0.000	0.000	0.000	0.000
177	A	564	GLU	-1	-0.949	-0.966	20.045	11.795	11.795	0.000	0.000	0.000	0.000
178	A	565	PRO	0	-0.026	-0.021	23.387	0.109	0.109	0.000	0.000	0.000	0.000
179	A	566	GLY	0	0.021	0.002	25.513	-0.263	-0.263	0.000	0.000	0.000	0.000
180	A	567	VAL	0	-0.061	-0.041	26.356	-0.132	-0.132	0.000	0.000	0.000	0.000
181	A	568	TYR	0	-0.034	-0.018	16.800	-0.459	-0.459	0.000	0.000	0.000	0.000
182	A	569	THR	0	0.167	0.067	21.078	-0.099	-0.099	0.000	0.000	0.000	0.000
183	A	570	GLU	-1	-0.892	-0.944	23.079	10.978	10.978	0.000	0.000	0.000	0.000
184	A	571	LYS	1	0.795	0.885	24.804	-11.118	-11.118	0.000	0.000	0.000	0.000
185	A	572	VAL	0	0.031	0.012	20.000	-0.138	-0.138	0.000	0.000	0.000	0.000
186	A	573	LEU	0	0.017	0.002	23.132	-0.135	-0.135	0.000	0.000	0.000	0.000
187	A	574	GLU	-1	-0.904	-0.919	25.430	10.197	10.197	0.000	0.000	0.000	0.000
188	A	575	ALA	0	0.024	0.007	24.316	-0.339	-0.339	0.000	0.000	0.000	0.000
189	A	576	THR	0	0.033	0.010	22.445	-0.255	-0.255	0.000	0.000	0.000	0.000
190	A	577	LYS	1	0.873	0.947	25.398	-11.336	-11.336	0.000	0.000	0.000	0.000
191	A	578	LEU	0	-0.030	0.004	28.833	-0.439	-0.439	0.000	0.000	0.000	0.000
192	A	579	LEU	0	0.030	0.006	24.531	-0.385	-0.385	0.000	0.000	0.000	0.000
193	A	580	SER	0	0.040	-0.003	27.734	-0.145	-0.145	0.000	0.000	0.000	0.000
194	A	581	ASN	0	-0.060	-0.026	29.408	-0.175	-0.175	0.000	0.000	0.000	0.000
195	A	582	THR	0	-0.054	-0.027	32.472	-0.482	-0.482	0.000	0.000	0.000	0.000
196	A	583	VAL	0	-0.012	-0.006	30.003	-0.246	-0.246	0.000	0.000	0.000	0.000
197	A	584	MET	0	0.044	0.039	27.976	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	585	PRO	0	-0.043	-0.017	31.172	-0.174	-0.174	0.000	0.000	0.000	0.000
199	A	586	ARG	1	1.000	1.001	34.752	-8.606	-8.606	0.000	0.000	0.000	0.000
200	A	587	PHE	0	0.004	0.017	30.377	-0.140	-0.140	0.000	0.000	0.000	0.000
201	A	588	THR	0	-0.058	-0.037	33.135	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	589	GLU	-1	-0.938	-0.965	35.043	7.847	7.847	0.000	0.000	0.000	0.000
203	A	590	GLN	0	-0.050	-0.050	36.789	-0.186	-0.186	0.000	0.000	0.000	0.000
204	A	591	VAL	0	-0.032	-0.016	33.740	-0.136	-0.136	0.000	0.000	0.000	0.000
205	A	592	GLU	-1	-0.845	-0.930	36.760	8.478	8.478	0.000	0.000	0.000	0.000
206	A	593	ALA	0	0.042	0.027	39.714	-0.194	-0.194	0.000	0.000	0.000	0.000
207	A	594	ALA	0	-0.029	-0.010	39.256	-0.193	-0.193	0.000	0.000	0.000	0.000
208	A	595	VAL	0	-0.041	-0.040	38.152	-0.116	-0.116	0.000	0.000	0.000	0.000
209	A	596	GLU	-1	-0.934	-0.948	41.344	6.813	6.813	0.000	0.000	0.000	0.000
210	A	597	ALA	0	-0.049	-0.024	44.644	-0.156	-0.156	0.000	0.000	0.000	0.000
211	A	598	LEU	0	0.014	0.006	41.094	-0.130	-0.130	0.000	0.000	0.000	0.000
212	A	599	SER	0	-0.110	-0.043	44.583	-0.134	-0.134	0.000	0.000	0.000	0.000
213	A	600	SER	0	-0.050	-0.034	46.413	-0.141	-0.141	0.000	0.000	0.000	0.000
214	A	601	ASP	-1	-0.907	-0.957	49.733	5.921	5.921	0.000	0.000	0.000	0.000
215	A	602	PRO	0	-0.044	-0.048	51.234	0.045	0.045	0.000	0.000	0.000	0.000
216	A	603	ALA	0	0.059	0.057	50.307	0.022	0.022	0.000	0.000	0.000	0.000
217	A	604	GLN	0	-0.133	-0.092	49.190	0.199	0.199	0.000	0.000	0.000	0.000
218	A	605	PRO	0	0.009	0.014	46.427	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	606	MET	0	0.024	0.022	42.555	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	607	ASP	-1	-0.851	-0.920	43.601	7.237	7.237	0.000	0.000	0.000	0.000
221	A	608	GLU	-1	-0.855	-0.924	39.888	7.916	7.916	0.000	0.000	0.000	0.000
222	A	609	ASN	0	-0.061	-0.057	39.355	0.308	0.308	0.000	0.000	0.000	0.000
223	A	610	GLU	-1	-0.881	-0.906	38.913	7.678	7.678	0.000	0.000	0.000	0.000
224	A	611	PHE	0	0.071	0.035	33.825	0.286	0.286	0.000	0.000	0.000	0.000
225	A	612	ILE	0	-0.005	0.004	34.515	0.355	0.355	0.000	0.000	0.000	0.000
226	A	613	ASP	-1	-0.847	-0.897	33.950	8.875	8.875	0.000	0.000	0.000	0.000
227	A	614	ALA	0	-0.025	-0.016	33.969	0.298	0.298	0.000	0.000	0.000	0.000
228	A	615	SER	0	-0.033	-0.037	31.064	0.358	0.358	0.000	0.000	0.000	0.000
229	A	616	ARG	1	0.832	0.905	29.701	-8.947	-8.947	0.000	0.000	0.000	0.000
230	A	617	LEU	0	-0.008	-0.002	29.091	0.385	0.385	0.000	0.000	0.000	0.000
231	A	618	VAL	0	0.009	-0.004	26.298	0.341	0.341	0.000	0.000	0.000	0.000
232	A	619	TYR	0	-0.051	-0.045	21.670	0.249	0.249	0.000	0.000	0.000	0.000
233	A	620	ASP	-1	-0.844	-0.919	24.621	11.681	11.681	0.000	0.000	0.000	0.000
234	A	621	GLY	0	-0.007	0.002	25.992	0.238	0.238	0.000	0.000	0.000	0.000
235	A	622	ILE	0	-0.005	-0.004	20.481	0.418	0.418	0.000	0.000	0.000	0.000
236	A	623	ARG	1	0.875	0.938	21.213	-11.727	-11.727	0.000	0.000	0.000	0.000
237	A	624	ASP	-1	-0.893	-0.940	21.823	12.574	12.574	0.000	0.000	0.000	0.000
238	A	625	ILE	0	-0.018	-0.001	19.572	0.223	0.223	0.000	0.000	0.000	0.000
239	A	626	ARG	1	0.797	0.862	13.384	-20.006	-20.006	0.000	0.000	0.000	0.000
240	A	627	LYS	1	0.855	0.910	18.233	-12.341	-12.341	0.000	0.000	0.000	0.000
241	A	628	ALA	0	-0.041	-0.016	20.212	0.139	0.139	0.000	0.000	0.000	0.000
242	A	629	VAL	0	0.019	-0.003	15.131	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	630	LEU	0	-0.027	0.010	13.915	0.797	0.797	0.000	0.000	0.000	0.000
244	A	631	MET	0	-0.118	-0.042	17.019	-0.226	-0.226	0.000	0.000	0.000	0.000

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