FMO DATABASE

FMODB ID: QVY6Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2810301.269688
FMO2-HF: Nuclear repulsion	2719236.780262
FMO2-HF: Total energy	-91064.489426
FMO2-MP2: Total energy	-91330.022662

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.
31.315	35.989	6.632	-4.559	-6.747	0.009

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 : -0.894 / q_NPA : -0.957

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	0.082	0.024	3.808	-12.564	-10.140	-0.014	-1.021	-1.390	0.003
4	A	256	PHE	0	0.015	0.023	1.807	-11.227	-10.823	5.486	-2.623	-3.268	0.001
5	A	257	LEU	0	-0.004	-0.012	2.542	-8.056	-6.742	1.151	-0.813	-1.651	0.005
6	A	258	PHE	0	-0.048	-0.010	4.912	-4.375	-4.248	-0.001	-0.008	-0.117	0.000
7	A	259	GLU	-1	-0.868	-0.947	8.032	22.947	22.947	0.000	0.000	0.000	0.000
8	A	260	GLU	-1	-0.889	-0.967	7.133	20.177	20.177	0.000	0.000	0.000	0.000
9	A	261	LYS	1	0.888	0.976	9.251	-22.058	-22.058	0.000	0.000	0.000	0.000
10	A	262	PHE	0	-0.040	-0.041	11.129	-1.998	-1.998	0.000	0.000	0.000	0.000
11	A	263	ARG	1	0.910	0.982	12.540	-19.485	-19.485	0.000	0.000	0.000	0.000
12	A	264	GLY	0	0.010	-0.003	12.661	-1.692	-1.692	0.000	0.000	0.000	0.000
13	A	265	SER	0	0.077	0.049	12.104	1.151	1.151	0.000	0.000	0.000	0.000
14	A	266	ARG	1	0.822	0.912	10.669	-21.028	-21.028	0.000	0.000	0.000	0.000
15	A	267	GLU	-1	-0.897	-0.952	14.023	16.988	16.988	0.000	0.000	0.000	0.000
16	A	268	LEU	0	-0.012	0.014	16.311	-0.869	-0.869	0.000	0.000	0.000	0.000
17	A	269	VAL	0	0.013	-0.005	14.549	-0.936	-0.936	0.000	0.000	0.000	0.000
18	A	270	LYS	1	0.863	0.914	17.566	-15.210	-15.210	0.000	0.000	0.000	0.000
19	A	271	ALA	0	-0.077	-0.040	19.347	-0.791	-0.791	0.000	0.000	0.000	0.000
20	A	272	ARG	1	0.922	0.961	18.052	-15.323	-15.323	0.000	0.000	0.000	0.000
21	A	273	LEU	0	0.033	0.014	18.844	-0.541	-0.541	0.000	0.000	0.000	0.000
22	A	274	ARG	1	0.941	0.988	22.735	-12.498	-12.498	0.000	0.000	0.000	0.000
23	A	275	ARG	1	0.861	0.932	24.117	-12.350	-12.350	0.000	0.000	0.000	0.000
24	A	276	TYR	0	0.034	-0.009	23.870	-0.364	-0.364	0.000	0.000	0.000	0.000
25	A	277	ILE	0	0.057	0.041	24.754	-0.127	-0.127	0.000	0.000	0.000	0.000
26	A	278	PRO	0	-0.049	-0.024	28.287	-0.257	-0.257	0.000	0.000	0.000	0.000
27	A	279	TYR	0	-0.032	-0.021	29.923	-0.421	-0.421	0.000	0.000	0.000	0.000
28	A	280	PHE	0	-0.004	-0.022	26.757	0.006	0.006	0.000	0.000	0.000	0.000
29	A	281	LYS	1	0.934	0.972	30.206	-8.672	-8.672	0.000	0.000	0.000	0.000
30	A	282	GLY	0	0.024	0.013	31.640	-0.237	-0.237	0.000	0.000	0.000	0.000
31	A	283	CYS	0	-0.061	0.010	29.769	-0.202	-0.202	0.000	0.000	0.000	0.000
32	A	284	ARG	1	0.923	0.953	30.275	-9.926	-9.926	0.000	0.000	0.000	0.000
33	A	285	ARG	1	0.927	0.952	28.117	-9.853	-9.853	0.000	0.000	0.000	0.000
34	A	286	VAL	0	0.040	0.038	24.780	-0.151	-0.151	0.000	0.000	0.000	0.000
35	A	287	LEU	0	-0.014	-0.006	21.561	0.329	0.329	0.000	0.000	0.000	0.000
36	A	288	ASP	-1	-0.827	-0.935	18.617	15.927	15.927	0.000	0.000	0.000	0.000
37	A	289	ILE	0	-0.019	-0.039	18.728	0.701	0.701	0.000	0.000	0.000	0.000
38	A	290	GLY	0	-0.045	-0.014	14.965	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	291	CYS	0	-0.001	0.015	13.658	0.173	0.173	0.000	0.000	0.000	0.000
40	A	292	GLY	0	0.078	0.039	10.796	0.136	0.136	0.000	0.000	0.000	0.000
41	A	293	ARG	1	0.796	0.894	8.692	-24.361	-24.361	0.000	0.000	0.000	0.000
42	A	294	GLY	0	0.036	0.004	10.885	-0.789	-0.789	0.000	0.000	0.000	0.000
43	A	295	GLU	-1	-0.852	-0.953	12.958	20.389	20.389	0.000	0.000	0.000	0.000
44	A	296	PHE	0	0.028	0.005	16.260	-1.075	-1.075	0.000	0.000	0.000	0.000
45	A	297	LEU	0	0.009	0.011	16.168	-0.683	-0.683	0.000	0.000	0.000	0.000
46	A	298	GLU	-1	-0.837	-0.906	16.673	16.032	16.032	0.000	0.000	0.000	0.000
47	A	299	LEU	0	0.011	0.003	19.385	-0.690	-0.690	0.000	0.000	0.000	0.000
48	A	300	CYS	0	-0.057	-0.013	22.157	-0.692	-0.692	0.000	0.000	0.000	0.000
49	A	301	LYS	1	0.906	0.952	20.850	-14.530	-14.530	0.000	0.000	0.000	0.000
50	A	302	GLU	-1	-0.951	-0.975	22.235	12.598	12.598	0.000	0.000	0.000	0.000
51	A	303	GLU	-1	-0.964	-0.988	25.322	10.152	10.152	0.000	0.000	0.000	0.000
52	A	304	GLY	0	-0.053	-0.012	27.435	-0.427	-0.427	0.000	0.000	0.000	0.000
53	A	305	ILE	0	-0.118	-0.060	26.619	-0.378	-0.378	0.000	0.000	0.000	0.000
54	A	306	GLU	-1	-0.960	-0.974	26.136	11.743	11.743	0.000	0.000	0.000	0.000
55	A	307	SER	0	-0.049	-0.050	22.655	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	308	ILE	0	-0.011	0.005	20.551	0.217	0.217	0.000	0.000	0.000	0.000
57	A	309	GLY	0	0.038	0.012	17.653	-0.225	-0.225	0.000	0.000	0.000	0.000
58	A	310	VAL	0	-0.048	-0.006	16.876	0.270	0.270	0.000	0.000	0.000	0.000
59	A	311	ASP	-1	-0.759	-0.913	11.405	25.760	25.760	0.000	0.000	0.000	0.000
60	A	312	ILE	0	0.008	0.014	11.839	0.122	0.122	0.000	0.000	0.000	0.000
61	A	313	ASN	0	-0.006	0.007	5.251	0.583	0.583	0.000	0.000	0.000	0.000
62	A	314	GLU	-1	-0.771	-0.894	8.266	25.865	25.865	0.000	0.000	0.000	0.000
63	A	315	ASP	-1	-0.868	-0.947	3.937	59.776	60.181	0.010	-0.094	-0.321	0.000
64	A	316	MET	0	-0.050	-0.008	6.126	-1.103	-1.103	0.000	0.000	0.000	0.000
65	A	317	ILE	0	0.019	0.008	8.315	-2.700	-2.700	0.000	0.000	0.000	0.000
66	A	318	LYS	1	0.923	0.972	7.819	-35.108	-35.108	0.000	0.000	0.000	0.000
67	A	319	PHE	0	-0.075	-0.025	6.928	-2.111	-2.111	0.000	0.000	0.000	0.000
68	A	320	CYS	0	-0.071	-0.027	9.522	-2.515	-2.515	0.000	0.000	0.000	0.000
69	A	321	GLU	-1	-0.956	-0.979	12.827	20.193	20.193	0.000	0.000	0.000	0.000
70	A	322	GLY	0	0.006	0.021	14.419	-1.155	-1.155	0.000	0.000	0.000	0.000
71	A	323	LYS	1	0.873	0.943	13.854	-20.489	-20.489	0.000	0.000	0.000	0.000
72	A	324	PHE	0	0.005	-0.011	14.877	-1.171	-1.171	0.000	0.000	0.000	0.000
73	A	325	ASN	0	0.046	0.044	18.238	0.631	0.631	0.000	0.000	0.000	0.000
74	A	326	VAL	0	0.012	0.005	14.382	-0.156	-0.156	0.000	0.000	0.000	0.000
75	A	327	VAL	0	-0.026	-0.007	17.439	-0.115	-0.115	0.000	0.000	0.000	0.000
76	A	328	LYS	1	0.879	0.928	11.795	-24.827	-24.827	0.000	0.000	0.000	0.000
77	A	329	SER	0	-0.022	-0.034	15.096	-1.178	-1.178	0.000	0.000	0.000	0.000
78	A	330	ASP	-1	-0.780	-0.872	16.567	16.101	16.101	0.000	0.000	0.000	0.000
79	A	331	ALA	0	0.034	0.016	18.547	-0.641	-0.641	0.000	0.000	0.000	0.000
80	A	332	ILE	0	0.026	0.021	20.464	-0.519	-0.519	0.000	0.000	0.000	0.000
81	A	333	GLU	-1	-0.868	-0.951	21.892	11.928	11.928	0.000	0.000	0.000	0.000
82	A	334	TYR	0	0.021	0.006	21.046	-0.584	-0.584	0.000	0.000	0.000	0.000
83	A	335	LEU	0	0.000	0.004	23.087	-0.520	-0.520	0.000	0.000	0.000	0.000
84	A	336	LYS	1	0.875	0.946	25.846	-12.142	-12.142	0.000	0.000	0.000	0.000
85	A	337	SER	0	-0.142	-0.059	25.452	-0.385	-0.385	0.000	0.000	0.000	0.000
86	A	338	LEU	0	-0.009	0.004	25.654	-0.146	-0.146	0.000	0.000	0.000	0.000
87	A	339	PRO	0	0.008	0.006	29.211	-0.277	-0.277	0.000	0.000	0.000	0.000
88	A	340	ASP	-1	-0.808	-0.927	32.295	9.242	9.242	0.000	0.000	0.000	0.000
89	A	341	LYS	1	0.826	0.900	34.576	-8.252	-8.252	0.000	0.000	0.000	0.000
90	A	342	TYR	0	-0.011	0.008	28.055	-0.252	-0.252	0.000	0.000	0.000	0.000
91	A	343	LEU	0	-0.021	-0.016	26.376	-0.099	-0.099	0.000	0.000	0.000	0.000
92	A	344	ASP	-1	-0.921	-0.962	29.627	9.355	9.355	0.000	0.000	0.000	0.000
93	A	345	GLY	0	0.074	0.024	28.892	-0.269	-0.269	0.000	0.000	0.000	0.000
94	A	346	VAL	0	-0.026	-0.006	24.601	0.280	0.280	0.000	0.000	0.000	0.000
95	A	347	MET	0	-0.021	0.012	21.491	-0.507	-0.507	0.000	0.000	0.000	0.000
96	A	348	ILE	0	-0.025	-0.017	20.882	0.491	0.491	0.000	0.000	0.000	0.000
97	A	349	SER	0	0.029	-0.005	18.837	-0.298	-0.298	0.000	0.000	0.000	0.000
98	A	350	HIS	0	0.031	-0.008	16.818	0.987	0.987	0.000	0.000	0.000	0.000
99	A	351	PHE	0	0.040	0.022	16.319	1.007	1.007	0.000	0.000	0.000	0.000
100	A	352	VAL	0	0.034	0.000	17.987	0.231	0.231	0.000	0.000	0.000	0.000
101	A	353	GLU	-1	-0.796	-0.885	17.982	15.855	15.855	0.000	0.000	0.000	0.000
102	A	354	HIS	1	0.845	0.922	13.716	-20.927	-20.927	0.000	0.000	0.000	0.000
103	A	355	LEU	0	-0.053	-0.025	17.203	0.629	0.629	0.000	0.000	0.000	0.000
104	A	356	ASP	-1	-0.912	-0.939	19.781	12.975	12.975	0.000	0.000	0.000	0.000
105	A	357	PRO	0	-0.001	-0.010	22.188	-0.265	-0.265	0.000	0.000	0.000	0.000
106	A	358	GLU	-1	-0.897	-0.958	25.263	11.728	11.728	0.000	0.000	0.000	0.000
107	A	359	ARG	1	0.824	0.907	20.577	-14.437	-14.437	0.000	0.000	0.000	0.000
108	A	360	LEU	0	0.019	0.010	24.756	0.093	0.093	0.000	0.000	0.000	0.000
109	A	361	PHE	0	0.007	-0.010	26.596	-0.117	-0.117	0.000	0.000	0.000	0.000
110	A	362	GLU	-1	-0.851	-0.949	27.526	11.235	11.235	0.000	0.000	0.000	0.000
111	A	363	LEU	0	0.029	0.024	22.572	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	364	LEU	0	0.052	0.012	26.402	-0.081	-0.081	0.000	0.000	0.000	0.000
113	A	365	SER	0	-0.008	0.008	28.834	-0.392	-0.392	0.000	0.000	0.000	0.000
114	A	366	LEU	0	-0.026	-0.014	26.810	-0.278	-0.278	0.000	0.000	0.000	0.000
115	A	367	CYS	0	-0.021	-0.011	26.690	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	368	TYR	0	-0.019	-0.012	29.188	-0.301	-0.301	0.000	0.000	0.000	0.000
117	A	369	SER	0	-0.043	-0.013	32.792	-0.313	-0.313	0.000	0.000	0.000	0.000
118	A	370	LYS	1	0.795	0.901	29.047	-10.275	-10.275	0.000	0.000	0.000	0.000
119	A	371	MET	0	-0.023	0.026	30.225	0.168	0.168	0.000	0.000	0.000	0.000
120	A	372	LYS	1	0.956	1.007	32.536	-8.788	-8.788	0.000	0.000	0.000	0.000
121	A	373	TYR	0	-0.003	-0.014	35.544	0.051	0.051	0.000	0.000	0.000	0.000
122	A	374	SER	0	-0.131	-0.097	37.579	-0.043	-0.043	0.000	0.000	0.000	0.000
123	A	375	SER	0	0.077	0.046	32.416	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	376	TYR	0	0.026	0.002	31.559	-0.293	-0.293	0.000	0.000	0.000	0.000
125	A	377	ILE	0	-0.016	0.004	27.052	0.259	0.259	0.000	0.000	0.000	0.000
126	A	378	VAL	0	-0.009	-0.014	25.980	-0.327	-0.327	0.000	0.000	0.000	0.000
127	A	379	ILE	0	0.016	-0.005	23.965	0.490	0.490	0.000	0.000	0.000	0.000
128	A	380	GLU	-1	-0.934	-0.952	21.168	13.358	13.358	0.000	0.000	0.000	0.000
129	A	381	SER	0	0.000	0.004	21.657	0.616	0.616	0.000	0.000	0.000	0.000
130	A	382	PRO	0	0.055	0.039	20.047	-0.605	-0.605	0.000	0.000	0.000	0.000
131	A	383	ASN	0	-0.006	0.008	23.043	-0.472	-0.472	0.000	0.000	0.000	0.000
132	A	384	PRO	0	-0.040	-0.023	26.303	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	385	THR	0	-0.111	-0.094	27.826	-0.362	-0.362	0.000	0.000	0.000	0.000
134	A	386	SER	0	0.032	0.032	29.263	-0.490	-0.490	0.000	0.000	0.000	0.000
135	A	387	LEU	0	-0.005	-0.008	28.840	0.396	0.396	0.000	0.000	0.000	0.000
136	A	388	TYR	0	0.046	0.016	23.918	0.512	0.512	0.000	0.000	0.000	0.000
137	A	389	SER	0	0.047	0.018	24.203	0.429	0.429	0.000	0.000	0.000	0.000
138	A	390	LEU	0	-0.030	-0.006	23.938	0.563	0.563	0.000	0.000	0.000	0.000
139	A	391	ILE	0	-0.043	-0.021	24.028	0.388	0.388	0.000	0.000	0.000	0.000
140	A	392	ASN	0	-0.001	-0.014	20.480	0.752	0.752	0.000	0.000	0.000	0.000
141	A	393	PHE	0	-0.012	0.014	19.818	0.876	0.876	0.000	0.000	0.000	0.000
142	A	394	TYR	0	-0.026	-0.028	19.567	0.560	0.560	0.000	0.000	0.000	0.000
143	A	395	ILE	0	-0.019	0.016	15.203	0.369	0.369	0.000	0.000	0.000	0.000
144	A	396	ASP	-1	-0.805	-0.871	13.336	25.099	25.099	0.000	0.000	0.000	0.000
145	A	397	PRO	0	0.009	-0.014	13.058	-0.866	-0.866	0.000	0.000	0.000	0.000
146	A	398	THR	0	-0.112	-0.073	10.959	-0.327	-0.327	0.000	0.000	0.000	0.000
147	A	399	HIS	0	-0.060	-0.032	14.310	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	400	LYS	1	0.892	0.955	17.268	-17.203	-17.203	0.000	0.000	0.000	0.000
149	A	401	LYS	1	0.918	0.958	20.453	-12.141	-12.141	0.000	0.000	0.000	0.000
150	A	402	PRO	0	0.020	0.011	23.328	0.174	0.174	0.000	0.000	0.000	0.000
151	A	403	VAL	0	0.036	0.025	23.274	-0.426	-0.426	0.000	0.000	0.000	0.000
152	A	404	HIS	0	0.019	0.022	25.932	0.083	0.083	0.000	0.000	0.000	0.000
153	A	405	PRO	0	0.066	0.021	29.328	-0.035	-0.035	0.000	0.000	0.000	0.000
154	A	406	GLU	-1	-0.898	-0.966	30.664	8.527	8.527	0.000	0.000	0.000	0.000
155	A	407	THR	0	-0.061	-0.021	29.414	-0.271	-0.271	0.000	0.000	0.000	0.000
156	A	408	LEU	0	0.024	0.014	26.357	-0.101	-0.101	0.000	0.000	0.000	0.000
157	A	409	LYS	1	0.962	0.969	30.715	-8.384	-8.384	0.000	0.000	0.000	0.000
158	A	410	PHE	0	-0.006	0.004	33.987	-0.213	-0.213	0.000	0.000	0.000	0.000
159	A	411	ILE	0	0.028	0.014	30.426	-0.196	-0.196	0.000	0.000	0.000	0.000
160	A	412	LEU	0	0.007	-0.005	30.435	-0.193	-0.193	0.000	0.000	0.000	0.000
161	A	413	GLU	-1	-0.932	-0.965	33.858	7.999	7.999	0.000	0.000	0.000	0.000
162	A	414	TYR	0	-0.073	-0.032	36.801	-0.293	-0.293	0.000	0.000	0.000	0.000
163	A	415	LEU	0	-0.064	-0.025	32.237	-0.139	-0.139	0.000	0.000	0.000	0.000
164	A	416	GLY	0	0.004	0.015	36.726	-0.081	-0.081	0.000	0.000	0.000	0.000
165	A	417	PHE	0	-0.082	-0.029	31.740	-0.150	-0.150	0.000	0.000	0.000	0.000
166	A	418	ARG	1	0.929	0.960	36.920	-7.883	-7.883	0.000	0.000	0.000	0.000
167	A	419	ASP	-1	-0.923	-0.986	37.316	8.138	8.138	0.000	0.000	0.000	0.000
168	A	420	VAL	0	-0.017	-0.005	34.131	0.122	0.122	0.000	0.000	0.000	0.000
169	A	421	LYS	1	0.878	0.962	34.766	-8.964	-8.964	0.000	0.000	0.000	0.000
170	A	422	ILE	0	0.004	-0.012	31.628	0.292	0.292	0.000	0.000	0.000	0.000
171	A	423	GLU	-1	-0.935	-0.970	30.778	9.205	9.205	0.000	0.000	0.000	0.000
172	A	424	PHE	0	0.008	0.003	29.592	0.296	0.296	0.000	0.000	0.000	0.000
173	A	425	PHE	0	-0.029	-0.028	26.395	-0.294	-0.294	0.000	0.000	0.000	0.000
174	A	426	GLU	-1	-0.797	-0.900	22.525	12.574	12.574	0.000	0.000	0.000	0.000
175	A	427	GLU	-1	-0.793	-0.835	25.945	9.382	9.382	0.000	0.000	0.000	0.000
176	A	428	CYS	0	0.002	0.019	27.107	0.266	0.266	0.000	0.000	0.000	0.000
177	A	429	GLU	-1	-0.917	-0.963	25.566	10.873	10.873	0.000	0.000	0.000	0.000
178	A	430	GLU	-1	-0.933	-0.993	28.907	8.692	8.692	0.000	0.000	0.000	0.000
179	A	431	LEU	0	0.000	-0.002	29.706	-0.136	-0.136	0.000	0.000	0.000	0.000
180	A	432	THR	0	-0.077	-0.018	28.267	0.084	0.084	0.000	0.000	0.000	0.000
181	A	433	LYS	1	0.768	0.885	30.656	-9.359	-9.359	0.000	0.000	0.000	0.000
182	A	434	LEU	0	0.006	-0.001	33.565	-0.141	-0.141	0.000	0.000	0.000	0.000
183	A	435	ALA	0	0.045	0.017	37.007	0.010	0.010	0.000	0.000	0.000	0.000
184	A	436	LYS	1	0.874	0.933	39.409	-7.480	-7.480	0.000	0.000	0.000	0.000
185	A	437	ILE	0	-0.014	-0.010	42.715	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	438	ASP	-1	-0.867	-0.917	46.029	6.592	6.592	0.000	0.000	0.000	0.000
187	A	439	SER	0	-0.009	-0.042	48.888	-0.054	-0.054	0.000	0.000	0.000	0.000
188	A	440	ASN	0	0.006	0.011	52.316	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	441	THR	0	-0.032	-0.013	55.556	-0.082	-0.082	0.000	0.000	0.000	0.000
190	A	442	VAL	0	-0.022	-0.004	53.225	-0.079	-0.079	0.000	0.000	0.000	0.000
191	A	443	SER	0	-0.005	-0.001	55.687	0.036	0.036	0.000	0.000	0.000	0.000
192	A	444	GLU	-1	-0.830	-0.918	54.639	5.643	5.643	0.000	0.000	0.000	0.000
193	A	445	GLU	-1	-0.883	-0.947	53.718	5.617	5.617	0.000	0.000	0.000	0.000
194	A	446	VAL	0	-0.048	-0.020	52.638	0.094	0.094	0.000	0.000	0.000	0.000
195	A	447	ILE	0	-0.001	-0.009	49.517	0.147	0.147	0.000	0.000	0.000	0.000
196	A	448	ARG	1	0.911	0.954	49.327	-5.890	-5.890	0.000	0.000	0.000	0.000
197	A	449	VAL	0	-0.007	-0.006	48.989	0.133	0.133	0.000	0.000	0.000	0.000
198	A	450	ILE	0	0.012	0.012	46.283	0.152	0.152	0.000	0.000	0.000	0.000
199	A	451	ASN	0	0.047	0.010	44.823	0.332	0.332	0.000	0.000	0.000	0.000
200	A	452	GLU	-1	-0.910	-0.955	44.037	6.617	6.617	0.000	0.000	0.000	0.000
201	A	453	ASN	0	-0.041	-0.027	44.008	0.156	0.156	0.000	0.000	0.000	0.000
202	A	454	ILE	0	0.018	0.017	39.946	0.189	0.189	0.000	0.000	0.000	0.000
203	A	455	GLU	-1	-0.937	-0.960	39.342	8.179	8.179	0.000	0.000	0.000	0.000
204	A	456	LYS	1	0.931	0.956	39.193	-6.788	-6.788	0.000	0.000	0.000	0.000
205	A	457	LEU	0	0.002	0.002	38.312	0.195	0.195	0.000	0.000	0.000	0.000
206	A	458	ASN	0	0.033	0.009	35.438	0.429	0.429	0.000	0.000	0.000	0.000
207	A	459	ARG	1	0.782	0.895	34.356	-8.528	-8.528	0.000	0.000	0.000	0.000
208	A	460	ILE	0	0.010	0.015	34.233	0.218	0.218	0.000	0.000	0.000	0.000
209	A	461	LEU	0	-0.047	-0.022	32.815	0.261	0.261	0.000	0.000	0.000	0.000
210	A	462	PHE	0	0.004	-0.011	29.793	0.355	0.355	0.000	0.000	0.000	0.000
211	A	463	GLY	0	0.044	0.027	31.388	-0.099	-0.099	0.000	0.000	0.000	0.000
212	A	464	PRO	0	-0.034	-0.036	28.799	0.293	0.293	0.000	0.000	0.000	0.000
213	A	465	GLN	0	0.011	-0.012	22.764	-0.377	-0.377	0.000	0.000	0.000	0.000
214	A	466	ASP	-1	-0.848	-0.900	22.243	14.356	14.356	0.000	0.000	0.000	0.000
215	A	467	TYR	0	-0.047	-0.059	25.200	-0.774	-0.774	0.000	0.000	0.000	0.000
216	A	468	ALA	0	0.026	0.016	25.797	0.507	0.507	0.000	0.000	0.000	0.000
217	A	469	ILE	0	-0.067	0.007	27.697	-0.527	-0.527	0.000	0.000	0.000	0.000
218	A	470	ILE	0	0.020	0.011	29.169	0.278	0.278	0.000	0.000	0.000	0.000
219	A	471	ALA	0	0.015	0.016	31.651	-0.355	-0.355	0.000	0.000	0.000	0.000
220	A	472	LYS	1	0.948	0.991	33.232	-7.915	-7.915	0.000	0.000	0.000	0.000
221	A	473	LYS	1	0.931	0.965	35.292	-7.718	-7.718	0.000	0.000	0.000	0.000

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