FMO DATABASE

FMODB ID: KG953

Calculation Name: 3DLI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DLI

Chain ID: A

ChEMBL ID:

UniProt ID: O30190

Base Structure: X-ray

Registration Date: 2023-09-21

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2811994.145096
FMO2-HF: Nuclear repulsion	2720927.699528
FMO2-HF: Total energy	-91066.445568
FMO2-MP2: Total energy	-91331.897277

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:253:ASP)

Summations of interaction energy for fragment #1(A:253: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.
-2.3610000000001	7.056	4.092	-5.6	-7.909	0.039

Interaction energy analysis for fragmet #1(A:253:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.861 / q_NPA : -0.953

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	255	TYR	0	0.074	0.021	2.945	-18.735	-14.714	0.158	-1.939	-2.240	0.014
4	A	256	PHE	0	-0.007	0.014	2.228	-19.307	-15.464	2.293	-2.594	-3.542	0.022
5	A	257	LEU	0	0.001	-0.012	2.118	-9.939	-8.744	1.644	-1.052	-1.787	0.003
6	A	258	PHE	0	-0.026	-0.001	5.008	-5.539	-5.399	-0.001	-0.008	-0.131	0.000
7	A	259	GLU	-1	-0.849	-0.942	7.929	24.272	24.272	0.000	0.000	0.000	0.000
8	A	260	GLU	-1	-0.858	-0.939	7.103	21.851	21.851	0.000	0.000	0.000	0.000
9	A	261	LYS	1	0.849	0.955	9.311	-23.449	-23.449	0.000	0.000	0.000	0.000
10	A	262	PHE	0	-0.032	-0.039	11.219	-2.291	-2.291	0.000	0.000	0.000	0.000
11	A	263	ARG	1	0.855	0.945	12.601	-21.241	-21.241	0.000	0.000	0.000	0.000
12	A	264	GLY	0	0.006	0.006	12.711	-1.918	-1.918	0.000	0.000	0.000	0.000
13	A	265	SER	0	0.035	-0.002	12.106	1.204	1.204	0.000	0.000	0.000	0.000
14	A	266	ARG	1	0.820	0.892	10.779	-21.623	-21.623	0.000	0.000	0.000	0.000
15	A	267	GLU	-1	-0.871	-0.913	14.006	17.423	17.423	0.000	0.000	0.000	0.000
16	A	268	LEU	0	-0.009	0.009	16.419	-0.861	-0.861	0.000	0.000	0.000	0.000
17	A	269	VAL	0	0.012	-0.005	14.613	-0.996	-0.996	0.000	0.000	0.000	0.000
18	A	270	LYS	1	0.809	0.866	17.567	-15.856	-15.856	0.000	0.000	0.000	0.000
19	A	271	ALA	0	-0.055	-0.027	19.402	-0.813	-0.813	0.000	0.000	0.000	0.000
20	A	272	ARG	1	0.879	0.946	17.579	-16.344	-16.344	0.000	0.000	0.000	0.000
21	A	273	LEU	0	0.008	0.002	18.862	-0.578	-0.578	0.000	0.000	0.000	0.000
22	A	274	ARG	1	0.889	0.950	22.826	-12.875	-12.875	0.000	0.000	0.000	0.000
23	A	275	ARG	1	0.811	0.901	24.000	-12.875	-12.875	0.000	0.000	0.000	0.000
24	A	276	TYR	0	-0.025	-0.044	23.234	-0.757	-0.757	0.000	0.000	0.000	0.000
25	A	277	ILE	0	0.038	0.030	24.758	-0.150	-0.150	0.000	0.000	0.000	0.000
26	A	278	PRO	0	-0.029	-0.019	28.340	-0.285	-0.285	0.000	0.000	0.000	0.000
27	A	279	TYR	0	-0.074	-0.038	29.315	-0.466	-0.466	0.000	0.000	0.000	0.000
28	A	280	PHE	0	-0.007	-0.018	26.028	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	281	LYS	1	0.950	0.986	30.009	-8.827	-8.827	0.000	0.000	0.000	0.000
30	A	282	GLY	0	0.032	0.017	31.683	-0.241	-0.241	0.000	0.000	0.000	0.000
31	A	283	CYS	0	-0.040	0.015	29.682	-0.212	-0.212	0.000	0.000	0.000	0.000
32	A	284	ARG	1	0.812	0.870	29.256	-10.229	-10.229	0.000	0.000	0.000	0.000
33	A	285	ARG	1	0.904	0.955	27.946	-9.829	-9.829	0.000	0.000	0.000	0.000
34	A	286	VAL	0	0.029	0.030	24.423	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	287	LEU	0	-0.016	-0.007	21.398	0.325	0.325	0.000	0.000	0.000	0.000
36	A	288	ASP	-1	-0.833	-0.939	17.888	16.517	16.517	0.000	0.000	0.000	0.000
37	A	289	ILE	0	-0.011	-0.031	18.430	0.702	0.702	0.000	0.000	0.000	0.000
38	A	290	GLY	0	-0.036	-0.008	14.616	0.011	0.011	0.000	0.000	0.000	0.000
39	A	291	CYS	0	-0.005	0.010	13.323	0.350	0.350	0.000	0.000	0.000	0.000
40	A	292	GLY	0	0.070	0.040	10.357	0.197	0.197	0.000	0.000	0.000	0.000
41	A	293	ARG	1	0.775	0.880	8.845	-26.300	-26.300	0.000	0.000	0.000	0.000
42	A	294	GLY	0	0.052	0.015	10.949	-1.042	-1.042	0.000	0.000	0.000	0.000
43	A	295	GLU	-1	-0.824	-0.939	13.557	21.045	21.045	0.000	0.000	0.000	0.000
44	A	296	PHE	0	0.042	0.007	16.310	-1.146	-1.146	0.000	0.000	0.000	0.000
45	A	297	LEU	0	0.024	0.019	16.157	-0.784	-0.784	0.000	0.000	0.000	0.000
46	A	298	GLU	-1	-0.789	-0.858	16.281	17.077	17.077	0.000	0.000	0.000	0.000
47	A	299	LEU	0	0.002	0.009	19.385	-0.741	-0.741	0.000	0.000	0.000	0.000
48	A	300	CYS	0	-0.043	-0.008	22.178	-0.719	-0.719	0.000	0.000	0.000	0.000
49	A	301	LYS	1	0.913	0.953	21.106	-14.480	-14.480	0.000	0.000	0.000	0.000
50	A	302	GLU	-1	-0.860	-0.911	21.854	13.040	13.040	0.000	0.000	0.000	0.000
51	A	303	GLU	-1	-0.946	-0.984	25.305	10.420	10.420	0.000	0.000	0.000	0.000
52	A	304	GLY	0	-0.045	-0.006	27.429	-0.432	-0.432	0.000	0.000	0.000	0.000
53	A	305	ILE	0	-0.108	-0.053	26.656	-0.370	-0.370	0.000	0.000	0.000	0.000
54	A	306	GLU	-1	-0.877	-0.931	26.153	11.364	11.364	0.000	0.000	0.000	0.000
55	A	307	SER	0	-0.032	-0.035	22.671	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	308	ILE	0	-0.007	0.002	20.683	0.223	0.223	0.000	0.000	0.000	0.000
57	A	309	GLY	0	0.039	0.023	17.448	-0.208	-0.208	0.000	0.000	0.000	0.000
58	A	310	VAL	0	-0.047	-0.014	16.792	0.196	0.196	0.000	0.000	0.000	0.000
59	A	311	ASP	-1	-0.766	-0.911	11.271	26.888	26.888	0.000	0.000	0.000	0.000
60	A	312	ILE	0	0.000	0.009	11.987	0.029	0.029	0.000	0.000	0.000	0.000
61	A	313	ASN	0	-0.023	-0.015	5.194	0.376	0.406	-0.001	0.001	-0.030	0.000
62	A	314	GLU	-1	-0.787	-0.896	8.686	25.136	25.136	0.000	0.000	0.000	0.000
63	A	315	ASP	-1	-0.802	-0.905	4.649	46.977	47.165	-0.001	-0.008	-0.179	0.000
64	A	316	MET	0	-0.030	0.017	5.986	-0.700	-0.700	0.000	0.000	0.000	0.000
65	A	317	ILE	0	0.001	-0.003	8.235	-2.663	-2.663	0.000	0.000	0.000	0.000
66	A	318	LYS	1	0.855	0.933	7.698	-37.671	-37.671	0.000	0.000	0.000	0.000
67	A	319	PHE	0	-0.073	-0.032	6.886	-1.969	-1.969	0.000	0.000	0.000	0.000
68	A	320	CYS	0	-0.056	-0.009	9.475	-2.473	-2.473	0.000	0.000	0.000	0.000
69	A	321	GLU	-1	-0.949	-0.980	13.051	20.049	20.049	0.000	0.000	0.000	0.000
70	A	322	GLY	0	0.002	0.019	14.341	-1.160	-1.160	0.000	0.000	0.000	0.000
71	A	323	LYS	1	0.834	0.925	14.003	-20.348	-20.348	0.000	0.000	0.000	0.000
72	A	324	PHE	0	-0.021	-0.031	14.944	-1.261	-1.261	0.000	0.000	0.000	0.000
73	A	325	ASN	0	0.019	0.030	18.227	0.379	0.379	0.000	0.000	0.000	0.000
74	A	326	VAL	0	0.031	0.006	14.312	-0.121	-0.121	0.000	0.000	0.000	0.000
75	A	327	VAL	0	-0.018	-0.005	17.537	-0.218	-0.218	0.000	0.000	0.000	0.000
76	A	328	LYS	1	0.884	0.934	12.061	-24.164	-24.164	0.000	0.000	0.000	0.000
77	A	329	SER	0	-0.017	-0.022	15.348	-1.174	-1.174	0.000	0.000	0.000	0.000
78	A	330	ASP	-1	-0.759	-0.848	16.596	16.321	16.321	0.000	0.000	0.000	0.000
79	A	331	ALA	0	0.024	0.008	18.571	-0.675	-0.675	0.000	0.000	0.000	0.000
80	A	332	ILE	0	0.003	0.009	20.338	-0.573	-0.573	0.000	0.000	0.000	0.000
81	A	333	GLU	-1	-0.801	-0.908	22.131	12.007	12.007	0.000	0.000	0.000	0.000
82	A	334	TYR	0	0.010	0.005	21.078	-0.557	-0.557	0.000	0.000	0.000	0.000
83	A	335	LEU	0	-0.017	-0.006	23.139	-0.519	-0.519	0.000	0.000	0.000	0.000
84	A	336	LYS	1	0.782	0.882	25.783	-12.422	-12.422	0.000	0.000	0.000	0.000
85	A	337	SER	0	-0.140	-0.058	25.484	-0.325	-0.325	0.000	0.000	0.000	0.000
86	A	338	LEU	0	-0.005	0.002	25.697	-0.129	-0.129	0.000	0.000	0.000	0.000
87	A	339	PRO	0	0.011	0.000	29.249	-0.263	-0.263	0.000	0.000	0.000	0.000
88	A	340	ASP	-1	-0.812	-0.920	32.238	9.483	9.483	0.000	0.000	0.000	0.000
89	A	341	LYS	1	0.829	0.903	34.488	-8.365	-8.365	0.000	0.000	0.000	0.000
90	A	342	TYR	0	0.014	0.020	27.837	-0.246	-0.246	0.000	0.000	0.000	0.000
91	A	343	LEU	0	-0.008	-0.007	26.348	-0.102	-0.102	0.000	0.000	0.000	0.000
92	A	344	ASP	-1	-0.817	-0.918	29.394	9.295	9.295	0.000	0.000	0.000	0.000
93	A	345	GLY	0	0.031	0.011	28.488	-0.276	-0.276	0.000	0.000	0.000	0.000
94	A	346	VAL	0	-0.025	-0.010	24.312	0.267	0.267	0.000	0.000	0.000	0.000
95	A	347	MET	0	0.012	0.028	21.236	-0.632	-0.632	0.000	0.000	0.000	0.000
96	A	348	ILE	0	-0.002	-0.013	20.332	0.520	0.520	0.000	0.000	0.000	0.000
97	A	349	SER	0	-0.009	-0.015	18.356	-0.213	-0.213	0.000	0.000	0.000	0.000
98	A	350	HIS	0	-0.026	-0.020	16.141	1.332	1.332	0.000	0.000	0.000	0.000
99	A	351	PHE	0	0.075	0.036	15.595	0.960	0.960	0.000	0.000	0.000	0.000
100	A	352	VAL	0	0.031	0.003	17.367	0.184	0.184	0.000	0.000	0.000	0.000
101	A	353	GLU	-1	-0.766	-0.846	17.315	16.929	16.929	0.000	0.000	0.000	0.000
102	A	354	HIS	1	0.830	0.884	12.879	-21.801	-21.801	0.000	0.000	0.000	0.000
103	A	355	LEU	0	-0.062	-0.014	16.620	0.659	0.659	0.000	0.000	0.000	0.000
104	A	356	ASP	-1	-0.881	-0.939	19.330	13.178	13.178	0.000	0.000	0.000	0.000
105	A	357	PRO	0	0.012	-0.010	21.812	-0.277	-0.277	0.000	0.000	0.000	0.000
106	A	358	GLU	-1	-0.909	-0.951	24.794	11.716	11.716	0.000	0.000	0.000	0.000
107	A	359	ARG	1	0.787	0.880	20.700	-14.606	-14.606	0.000	0.000	0.000	0.000
108	A	360	LEU	0	0.012	0.004	24.206	0.082	0.082	0.000	0.000	0.000	0.000
109	A	361	PHE	0	0.016	-0.007	26.171	-0.113	-0.113	0.000	0.000	0.000	0.000
110	A	362	GLU	-1	-0.777	-0.912	27.345	11.458	11.458	0.000	0.000	0.000	0.000
111	A	363	LEU	0	0.040	0.028	22.398	-0.084	-0.084	0.000	0.000	0.000	0.000
112	A	364	LEU	0	0.049	0.017	25.963	-0.096	-0.096	0.000	0.000	0.000	0.000
113	A	365	SER	0	0.019	0.015	28.436	-0.426	-0.426	0.000	0.000	0.000	0.000
114	A	366	LEU	0	-0.059	-0.024	26.973	-0.325	-0.325	0.000	0.000	0.000	0.000
115	A	367	CYS	0	-0.023	-0.012	26.346	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	368	TYR	0	-0.024	-0.012	28.882	-0.278	-0.278	0.000	0.000	0.000	0.000
117	A	369	SER	0	-0.058	-0.024	32.559	-0.326	-0.326	0.000	0.000	0.000	0.000
118	A	370	LYS	1	0.791	0.897	29.000	-10.210	-10.210	0.000	0.000	0.000	0.000
119	A	371	MET	0	-0.024	0.025	29.907	0.191	0.191	0.000	0.000	0.000	0.000
120	A	372	LYS	1	0.840	0.938	32.267	-9.511	-9.511	0.000	0.000	0.000	0.000
121	A	373	TYR	0	0.003	0.003	35.212	0.057	0.057	0.000	0.000	0.000	0.000
122	A	374	SER	0	-0.091	-0.065	37.225	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	375	SER	0	0.041	0.021	32.063	0.004	0.004	0.000	0.000	0.000	0.000
124	A	376	TYR	0	0.031	0.002	31.005	-0.318	-0.318	0.000	0.000	0.000	0.000
125	A	377	ILE	0	-0.014	0.000	26.666	0.271	0.271	0.000	0.000	0.000	0.000
126	A	378	VAL	0	-0.018	-0.018	25.150	-0.334	-0.334	0.000	0.000	0.000	0.000
127	A	379	ILE	0	-0.001	-0.002	23.235	0.519	0.519	0.000	0.000	0.000	0.000
128	A	380	GLU	-1	-0.797	-0.855	20.769	13.963	13.963	0.000	0.000	0.000	0.000
129	A	381	SER	0	-0.030	-0.027	20.755	0.666	0.666	0.000	0.000	0.000	0.000
130	A	382	PRO	0	0.054	0.032	19.274	-0.573	-0.573	0.000	0.000	0.000	0.000
131	A	383	ASN	0	0.009	0.016	22.181	-0.490	-0.490	0.000	0.000	0.000	0.000
132	A	384	PRO	0	-0.033	0.000	25.655	0.003	0.003	0.000	0.000	0.000	0.000
133	A	385	THR	0	-0.104	-0.084	26.930	-0.387	-0.387	0.000	0.000	0.000	0.000
134	A	386	SER	0	0.024	0.028	28.794	-0.491	-0.491	0.000	0.000	0.000	0.000
135	A	387	LEU	0	0.010	-0.008	28.202	0.420	0.420	0.000	0.000	0.000	0.000
136	A	388	TYR	0	0.037	0.019	24.120	0.561	0.561	0.000	0.000	0.000	0.000
137	A	389	SER	0	0.015	-0.012	23.920	0.376	0.376	0.000	0.000	0.000	0.000
138	A	390	LEU	0	-0.037	-0.014	23.252	0.617	0.617	0.000	0.000	0.000	0.000
139	A	391	ILE	0	-0.032	-0.017	23.898	0.417	0.417	0.000	0.000	0.000	0.000
140	A	392	ASN	0	0.015	-0.007	20.420	0.633	0.633	0.000	0.000	0.000	0.000
141	A	393	PHE	0	-0.013	0.016	19.195	0.989	0.989	0.000	0.000	0.000	0.000
142	A	394	TYR	0	-0.030	-0.025	18.696	0.650	0.650	0.000	0.000	0.000	0.000
143	A	395	ILE	0	-0.022	0.017	15.065	0.373	0.373	0.000	0.000	0.000	0.000
144	A	396	ASP	-1	-0.763	-0.840	12.481	26.915	26.915	0.000	0.000	0.000	0.000
145	A	397	PRO	0	0.001	-0.013	12.313	-0.986	-0.986	0.000	0.000	0.000	0.000
146	A	398	THR	0	-0.123	-0.077	10.387	-0.455	-0.455	0.000	0.000	0.000	0.000
147	A	399	HIS	0	-0.069	-0.045	13.702	-0.097	-0.097	0.000	0.000	0.000	0.000
148	A	400	LYS	1	0.868	0.930	16.377	-18.397	-18.397	0.000	0.000	0.000	0.000
149	A	401	LYS	1	0.921	0.963	19.850	-12.368	-12.368	0.000	0.000	0.000	0.000
150	A	402	PRO	0	0.029	0.009	22.634	0.198	0.198	0.000	0.000	0.000	0.000
151	A	403	VAL	0	0.034	0.024	22.694	-0.485	-0.485	0.000	0.000	0.000	0.000
152	A	404	HIS	0	0.024	0.016	25.195	0.070	0.070	0.000	0.000	0.000	0.000
153	A	405	PRO	0	0.064	0.025	28.447	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	406	GLU	-1	-0.797	-0.907	29.881	8.695	8.695	0.000	0.000	0.000	0.000
155	A	407	THR	0	-0.027	-0.010	28.987	-0.251	-0.251	0.000	0.000	0.000	0.000
156	A	408	LEU	0	-0.007	0.002	25.608	-0.118	-0.118	0.000	0.000	0.000	0.000
157	A	409	LYS	1	0.870	0.911	30.064	-8.712	-8.712	0.000	0.000	0.000	0.000
158	A	410	PHE	0	-0.013	-0.002	33.315	-0.221	-0.221	0.000	0.000	0.000	0.000
159	A	411	ILE	0	0.020	0.008	30.031	-0.202	-0.202	0.000	0.000	0.000	0.000
160	A	412	LEU	0	0.005	-0.001	30.117	-0.210	-0.210	0.000	0.000	0.000	0.000
161	A	413	GLU	-1	-0.865	-0.904	33.328	7.990	7.990	0.000	0.000	0.000	0.000
162	A	414	TYR	0	-0.044	-0.024	36.472	-0.293	-0.293	0.000	0.000	0.000	0.000
163	A	415	LEU	0	-0.063	-0.020	31.992	-0.146	-0.146	0.000	0.000	0.000	0.000
164	A	416	GLY	0	-0.016	0.003	36.295	-0.088	-0.088	0.000	0.000	0.000	0.000
165	A	417	PHE	0	-0.063	-0.022	31.134	-0.152	-0.152	0.000	0.000	0.000	0.000
166	A	418	ARG	1	0.808	0.885	36.408	-8.174	-8.174	0.000	0.000	0.000	0.000
167	A	419	ASP	-1	-0.929	-0.989	36.718	8.267	8.267	0.000	0.000	0.000	0.000
168	A	420	VAL	0	-0.007	-0.001	33.474	0.141	0.141	0.000	0.000	0.000	0.000
169	A	421	LYS	1	0.848	0.921	34.046	-9.208	-9.208	0.000	0.000	0.000	0.000
170	A	422	ILE	0	0.003	-0.014	30.726	0.321	0.321	0.000	0.000	0.000	0.000
171	A	423	GLU	-1	-0.884	-0.918	30.347	9.360	9.360	0.000	0.000	0.000	0.000
172	A	424	PHE	0	0.003	-0.003	29.080	0.333	0.333	0.000	0.000	0.000	0.000
173	A	425	PHE	0	-0.015	-0.019	26.155	-0.274	-0.274	0.000	0.000	0.000	0.000
174	A	426	GLU	-1	-0.752	-0.878	22.616	13.069	13.069	0.000	0.000	0.000	0.000
175	A	427	GLU	-1	-0.796	-0.851	25.990	9.670	9.670	0.000	0.000	0.000	0.000
176	A	428	CYS	0	0.002	0.026	27.182	0.301	0.301	0.000	0.000	0.000	0.000
177	A	429	GLU	-1	-0.895	-0.957	25.946	11.007	11.007	0.000	0.000	0.000	0.000
178	A	430	GLU	-1	-0.952	-0.998	28.982	8.859	8.859	0.000	0.000	0.000	0.000
179	A	431	LEU	0	-0.001	-0.001	29.981	-0.158	-0.158	0.000	0.000	0.000	0.000
180	A	432	THR	0	-0.071	-0.017	28.326	0.088	0.088	0.000	0.000	0.000	0.000
181	A	433	LYS	1	0.758	0.889	30.749	-9.881	-9.881	0.000	0.000	0.000	0.000
182	A	434	LEU	0	0.007	-0.001	33.652	-0.153	-0.153	0.000	0.000	0.000	0.000
183	A	435	ALA	0	0.044	0.017	37.098	0.010	0.010	0.000	0.000	0.000	0.000
184	A	436	LYS	1	0.835	0.897	39.497	-7.738	-7.738	0.000	0.000	0.000	0.000
185	A	437	ILE	0	-0.047	-0.029	42.799	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	438	ASP	-1	-0.848	-0.907	46.116	6.685	6.685	0.000	0.000	0.000	0.000
187	A	439	SER	0	0.003	-0.029	48.971	-0.056	-0.056	0.000	0.000	0.000	0.000
188	A	440	ASN	0	-0.004	0.004	52.403	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	441	THR	0	-0.034	-0.016	55.642	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	442	VAL	0	-0.028	-0.009	53.351	-0.079	-0.079	0.000	0.000	0.000	0.000
191	A	443	SER	0	-0.001	-0.008	55.774	0.048	0.048	0.000	0.000	0.000	0.000
192	A	444	GLU	-1	-0.829	-0.915	54.711	5.749	5.749	0.000	0.000	0.000	0.000
193	A	445	GLU	-1	-0.883	-0.938	53.797	5.664	5.664	0.000	0.000	0.000	0.000
194	A	446	VAL	0	-0.043	-0.019	52.856	0.107	0.107	0.000	0.000	0.000	0.000
195	A	447	ILE	0	0.002	-0.007	49.613	0.156	0.156	0.000	0.000	0.000	0.000
196	A	448	ARG	1	0.845	0.887	49.409	-6.026	-6.026	0.000	0.000	0.000	0.000
197	A	449	VAL	0	-0.010	-0.007	49.066	0.149	0.149	0.000	0.000	0.000	0.000
198	A	450	ILE	0	0.005	0.003	46.455	0.165	0.165	0.000	0.000	0.000	0.000
199	A	451	ASN	0	0.045	0.014	44.907	0.348	0.348	0.000	0.000	0.000	0.000
200	A	452	GLU	-1	-0.848	-0.887	44.114	6.695	6.695	0.000	0.000	0.000	0.000
201	A	453	ASN	0	-0.024	-0.021	44.084	0.184	0.184	0.000	0.000	0.000	0.000
202	A	454	ILE	0	0.052	0.037	40.007	0.185	0.185	0.000	0.000	0.000	0.000
203	A	455	GLU	-1	-0.809	-0.871	38.837	8.433	8.433	0.000	0.000	0.000	0.000
204	A	456	LYS	1	0.867	0.928	39.265	-6.854	-6.854	0.000	0.000	0.000	0.000
205	A	457	LEU	0	0.005	0.001	38.402	0.200	0.200	0.000	0.000	0.000	0.000
206	A	458	ASN	0	0.037	0.010	35.517	0.402	0.402	0.000	0.000	0.000	0.000
207	A	459	ARG	1	0.731	0.862	33.986	-8.709	-8.709	0.000	0.000	0.000	0.000
208	A	460	ILE	0	-0.003	0.002	33.895	0.245	0.245	0.000	0.000	0.000	0.000
209	A	461	LEU	0	-0.048	-0.019	32.653	0.277	0.277	0.000	0.000	0.000	0.000
210	A	462	PHE	0	0.006	-0.012	30.009	0.387	0.387	0.000	0.000	0.000	0.000
211	A	463	GLY	0	0.051	0.034	31.385	-0.119	-0.119	0.000	0.000	0.000	0.000
212	A	464	PRO	0	-0.042	-0.047	28.852	0.275	0.275	0.000	0.000	0.000	0.000
213	A	465	GLN	0	0.022	0.001	22.311	-0.317	-0.317	0.000	0.000	0.000	0.000
214	A	466	ASP	-1	-0.850	-0.915	21.480	15.209	15.209	0.000	0.000	0.000	0.000
215	A	467	TYR	0	-0.032	-0.039	24.664	-0.842	-0.842	0.000	0.000	0.000	0.000
216	A	468	ALA	0	0.037	0.017	25.102	0.545	0.545	0.000	0.000	0.000	0.000
217	A	469	ILE	0	-0.062	-0.006	27.031	-0.560	-0.560	0.000	0.000	0.000	0.000
218	A	470	ILE	0	-0.004	0.001	28.477	0.278	0.278	0.000	0.000	0.000	0.000
219	A	471	ALA	0	0.016	0.018	30.971	-0.361	-0.361	0.000	0.000	0.000	0.000
220	A	472	LYS	1	0.956	0.996	32.670	-7.948	-7.948	0.000	0.000	0.000	0.000
221	A	473	LYS	1	0.962	0.982	34.853	-7.809	-7.809	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:253:ASP)