FMO DATABASE

FMODB ID: MNG5Z

Calculation Name: 4WYI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WYI

Chain ID: A

ChEMBL ID:

UniProt ID: O81770

Base Structure: X-ray

Registration Date: 2023-09-24

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	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5086534.939651
FMO2-HF: Nuclear repulsion	4955295.663524
FMO2-HF: Total energy	-131239.276126
FMO2-MP2: Total energy	-131614.368269

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:139:ASP)

Summations of interaction energy for fragment #1(A:139: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.
-135.603	-132.272	0.067	-1.414	-1.982	0.004

Interaction energy analysis for fragmet #1(A:139:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.970 / q_NPA : -0.984

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	141	PRO	0	0.031	0.013	3.668	-2.129	-0.135	-0.013	-0.962	-1.019	0.003
4	A	142	LYS	1	0.823	0.924	2.884	-50.586	-49.915	0.075	-0.213	-0.533	0.002
5	A	143	LYS	1	0.877	0.947	7.463	-25.832	-25.832	0.000	0.000	0.000	0.000
6	A	144	VAL	0	0.013	0.004	11.161	0.249	0.249	0.000	0.000	0.000	0.000
7	A	145	LEU	0	-0.050	-0.012	13.516	-0.872	-0.872	0.000	0.000	0.000	0.000
8	A	146	ILE	0	0.016	0.013	17.041	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	147	LEU	0	-0.049	-0.038	19.743	-0.439	-0.439	0.000	0.000	0.000	0.000
10	A	148	MET	0	-0.017	0.031	23.018	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	149	SER	0	0.002	-0.061	26.231	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	150	ASP	-1	-0.883	-0.929	29.665	9.779	9.779	0.000	0.000	0.000	0.000
13	A	151	THR	0	-0.020	-0.011	32.371	-0.328	-0.328	0.000	0.000	0.000	0.000
14	A	152	GLY	0	0.040	0.020	33.425	0.214	0.214	0.000	0.000	0.000	0.000
15	A	153	GLY	0	-0.020	-0.019	33.756	0.048	0.048	0.000	0.000	0.000	0.000
16	A	154	GLY	0	0.000	-0.008	29.813	0.183	0.183	0.000	0.000	0.000	0.000
17	A	155	HIS	0	0.020	0.050	28.243	0.052	0.052	0.000	0.000	0.000	0.000
18	A	156	ARG	1	0.925	0.926	25.138	-10.975	-10.975	0.000	0.000	0.000	0.000
19	A	157	ALA	0	0.040	0.019	25.590	0.315	0.315	0.000	0.000	0.000	0.000
20	A	158	SER	0	0.005	-0.035	24.521	0.235	0.235	0.000	0.000	0.000	0.000
21	A	159	ALA	0	0.013	0.010	21.768	0.504	0.504	0.000	0.000	0.000	0.000
22	A	160	GLU	-1	-0.912	-0.943	20.765	11.813	11.813	0.000	0.000	0.000	0.000
23	A	161	ALA	0	-0.038	-0.014	21.126	0.336	0.336	0.000	0.000	0.000	0.000
24	A	162	ILE	0	0.022	0.004	17.082	0.352	0.352	0.000	0.000	0.000	0.000
25	A	163	ARG	1	0.969	0.991	16.623	-12.979	-12.979	0.000	0.000	0.000	0.000
26	A	164	ALA	0	-0.050	-0.031	16.425	0.514	0.514	0.000	0.000	0.000	0.000
27	A	165	ALA	0	0.028	0.014	16.874	0.056	0.056	0.000	0.000	0.000	0.000
28	A	166	PHE	0	0.001	0.005	10.963	0.230	0.230	0.000	0.000	0.000	0.000
29	A	167	ASN	0	-0.026	-0.021	12.220	1.614	1.614	0.000	0.000	0.000	0.000
30	A	168	GLN	0	-0.061	-0.023	13.606	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	169	GLU	-1	-0.881	-0.942	12.657	16.882	16.882	0.000	0.000	0.000	0.000
32	A	170	PHE	0	-0.009	-0.005	7.960	0.478	0.478	0.000	0.000	0.000	0.000
33	A	171	GLY	0	0.014	0.032	8.653	1.242	1.242	0.000	0.000	0.000	0.000
34	A	172	ASP	-1	-0.938	-0.973	8.883	23.902	23.902	0.000	0.000	0.000	0.000
35	A	173	GLU	-1	-0.863	-0.941	3.719	39.389	39.903	0.006	-0.234	-0.285	-0.001
36	A	174	TYR	0	-0.020	-0.024	6.312	2.958	2.958	0.000	0.000	0.000	0.000
37	A	175	GLN	0	-0.028	0.003	9.046	-1.430	-1.430	0.000	0.000	0.000	0.000
38	A	176	VAL	0	0.003	-0.009	12.311	0.075	0.075	0.000	0.000	0.000	0.000
39	A	177	PHE	0	-0.005	-0.012	14.583	-0.960	-0.960	0.000	0.000	0.000	0.000
40	A	178	ILE	0	-0.024	-0.018	18.501	0.166	0.166	0.000	0.000	0.000	0.000
41	A	179	THR	0	0.000	-0.010	21.555	-0.195	-0.195	0.000	0.000	0.000	0.000
42	A	180	ASP	-1	-0.821	-0.914	23.747	11.208	11.208	0.000	0.000	0.000	0.000
43	A	181	LEU	0	-0.040	0.004	24.750	-0.191	-0.191	0.000	0.000	0.000	0.000
44	A	231	ILE	0	0.095	0.050	28.832	0.007	0.007	0.000	0.000	0.000	0.000
45	A	232	ALA	0	0.027	-0.019	28.435	0.374	0.374	0.000	0.000	0.000	0.000
46	A	233	ARG	1	0.975	0.979	27.713	-8.872	-8.872	0.000	0.000	0.000	0.000
47	A	234	GLU	-1	-0.835	-0.914	27.927	10.481	10.481	0.000	0.000	0.000	0.000
48	A	235	ILE	0	0.013	0.017	23.483	0.426	0.426	0.000	0.000	0.000	0.000
49	A	236	ALA	0	-0.044	-0.032	23.175	0.645	0.645	0.000	0.000	0.000	0.000
50	A	237	GLN	0	0.010	-0.001	23.595	0.448	0.448	0.000	0.000	0.000	0.000
51	A	238	GLY	0	-0.001	0.004	22.324	0.388	0.388	0.000	0.000	0.000	0.000
52	A	239	LEU	0	-0.006	-0.013	18.508	0.660	0.660	0.000	0.000	0.000	0.000
53	A	240	MET	0	-0.026	-0.010	18.424	0.923	0.923	0.000	0.000	0.000	0.000
54	A	241	LYS	1	0.939	0.987	19.621	-11.787	-11.787	0.000	0.000	0.000	0.000
55	A	242	TYR	0	0.037	0.015	16.401	0.000	0.000	0.000	0.000	0.000	0.000
56	A	243	GLN	0	-0.097	-0.040	14.498	1.776	1.776	0.000	0.000	0.000	0.000
57	A	244	PRO	0	-0.011	-0.005	13.169	1.310	1.310	0.000	0.000	0.000	0.000
58	A	245	ASP	-1	-0.755	-0.864	8.681	31.689	31.689	0.000	0.000	0.000	0.000
59	A	246	ILE	0	-0.016	-0.007	10.714	-0.303	-0.303	0.000	0.000	0.000	0.000
60	A	247	ILE	0	-0.008	-0.010	12.829	-0.785	-0.785	0.000	0.000	0.000	0.000
61	A	248	ILE	0	-0.009	-0.008	15.432	-0.225	-0.225	0.000	0.000	0.000	0.000
62	A	249	SER	0	-0.012	-0.002	18.747	-0.564	-0.564	0.000	0.000	0.000	0.000
63	A	250	VAL	0	0.039	0.012	22.503	0.046	0.046	0.000	0.000	0.000	0.000
64	A	251	HIS	0	0.053	0.016	24.843	-0.325	-0.325	0.000	0.000	0.000	0.000
65	A	252	PRO	0	0.033	0.022	27.439	0.257	0.257	0.000	0.000	0.000	0.000
66	A	253	LEU	0	-0.013	-0.031	30.141	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	254	MET	0	-0.051	-0.006	24.824	0.142	0.142	0.000	0.000	0.000	0.000
68	A	255	GLN	0	0.029	0.037	24.834	0.943	0.943	0.000	0.000	0.000	0.000
69	A	256	HIS	0	0.019	-0.012	25.871	0.436	0.436	0.000	0.000	0.000	0.000
70	A	257	VAL	0	0.003	0.007	28.060	0.086	0.086	0.000	0.000	0.000	0.000
71	A	258	PRO	0	0.052	0.014	23.254	0.098	0.098	0.000	0.000	0.000	0.000
72	A	259	LEU	0	0.042	0.032	21.653	0.439	0.439	0.000	0.000	0.000	0.000
73	A	260	ARG	1	0.942	0.965	24.136	-10.017	-10.017	0.000	0.000	0.000	0.000
74	A	261	VAL	0	-0.009	0.000	23.527	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	262	LEU	0	0.058	0.049	18.208	0.111	0.111	0.000	0.000	0.000	0.000
76	A	263	ARG	1	0.940	0.957	21.704	-11.988	-11.988	0.000	0.000	0.000	0.000
77	A	264	SER	0	-0.106	-0.039	23.980	-0.261	-0.261	0.000	0.000	0.000	0.000
78	A	265	LYS	1	0.962	0.977	21.804	-13.495	-13.495	0.000	0.000	0.000	0.000
79	A	266	GLY	0	0.014	0.022	21.364	0.513	0.513	0.000	0.000	0.000	0.000
80	A	267	LEU	0	-0.008	-0.027	16.482	0.855	0.855	0.000	0.000	0.000	0.000
81	A	268	LEU	0	-0.034	-0.011	16.950	0.811	0.811	0.000	0.000	0.000	0.000
82	A	269	LYS	1	0.972	0.976	15.986	-15.914	-15.914	0.000	0.000	0.000	0.000
83	A	270	LYS	1	0.920	0.970	12.882	-20.082	-20.082	0.000	0.000	0.000	0.000
84	A	271	ILE	0	0.004	0.017	12.145	1.575	1.575	0.000	0.000	0.000	0.000
85	A	272	VAL	0	0.021	0.034	11.588	-1.381	-1.381	0.000	0.000	0.000	0.000
86	A	273	PHE	0	0.026	-0.004	14.177	-0.465	-0.465	0.000	0.000	0.000	0.000
87	A	274	THR	0	-0.001	-0.011	16.225	-0.209	-0.209	0.000	0.000	0.000	0.000
88	A	275	THR	0	-0.019	-0.005	18.843	-0.152	-0.152	0.000	0.000	0.000	0.000
89	A	276	VAL	0	0.008	0.007	20.825	0.107	0.107	0.000	0.000	0.000	0.000
90	A	277	ILE	0	-0.002	-0.002	23.429	-0.285	-0.285	0.000	0.000	0.000	0.000
91	A	278	THR	0	-0.043	-0.032	26.807	-0.152	-0.152	0.000	0.000	0.000	0.000
92	A	279	ASP	-1	-0.848	-0.905	29.150	8.973	8.973	0.000	0.000	0.000	0.000
93	A	280	LEU	0	0.001	-0.015	31.522	0.173	0.173	0.000	0.000	0.000	0.000
94	A	281	SER	0	0.040	0.026	33.474	0.030	0.030	0.000	0.000	0.000	0.000
95	A	282	THR	0	-0.055	-0.030	35.702	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	283	CYS	0	0.014	0.013	33.290	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	284	HIS	1	0.931	0.972	34.418	-8.971	-8.971	0.000	0.000	0.000	0.000
98	A	285	PRO	0	0.020	-0.013	33.585	0.257	0.257	0.000	0.000	0.000	0.000
99	A	286	THR	0	0.000	-0.005	31.886	0.123	0.123	0.000	0.000	0.000	0.000
100	A	287	TRP	0	-0.029	0.016	26.516	0.406	0.406	0.000	0.000	0.000	0.000
101	A	288	PHE	0	-0.005	-0.006	27.704	0.387	0.387	0.000	0.000	0.000	0.000
102	A	289	HIS	0	0.040	0.002	25.803	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	290	LYS	1	1.013	0.999	25.683	-9.691	-9.691	0.000	0.000	0.000	0.000
104	A	291	LEU	0	-0.062	-0.018	23.491	0.190	0.190	0.000	0.000	0.000	0.000
105	A	292	VAL	0	-0.028	0.008	21.219	0.599	0.599	0.000	0.000	0.000	0.000
106	A	293	THR	0	0.002	0.026	15.667	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	294	ARG	1	0.872	0.912	16.422	-17.601	-17.601	0.000	0.000	0.000	0.000
108	A	295	CYS	0	-0.016	0.001	19.961	-0.136	-0.136	0.000	0.000	0.000	0.000
109	A	296	TYR	0	-0.147	-0.155	16.700	-0.142	-0.142	0.000	0.000	0.000	0.000
110	A	297	CYS	0	-0.043	-0.028	23.165	-0.411	-0.411	0.000	0.000	0.000	0.000
111	A	298	PRO	0	0.048	0.024	26.725	0.164	0.164	0.000	0.000	0.000	0.000
112	A	299	SER	0	0.017	0.009	28.777	-0.119	-0.119	0.000	0.000	0.000	0.000
113	A	300	THR	0	-0.036	-0.028	30.762	0.203	0.203	0.000	0.000	0.000	0.000
114	A	301	GLU	-1	-0.740	-0.882	32.434	8.986	8.986	0.000	0.000	0.000	0.000
115	A	302	VAL	0	-0.018	-0.018	29.817	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	303	ALA	0	0.031	0.009	29.294	0.116	0.116	0.000	0.000	0.000	0.000
117	A	304	LYS	1	0.966	0.984	30.491	-8.458	-8.458	0.000	0.000	0.000	0.000
118	A	305	ARG	1	0.888	0.955	33.214	-9.107	-9.107	0.000	0.000	0.000	0.000
119	A	306	ALA	0	0.055	0.016	28.441	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	307	GLN	0	0.025	0.009	30.124	-0.169	-0.169	0.000	0.000	0.000	0.000
121	A	308	LYS	1	0.925	0.979	32.011	-8.195	-8.195	0.000	0.000	0.000	0.000
122	A	309	ALA	0	-0.097	-0.056	31.274	-0.190	-0.190	0.000	0.000	0.000	0.000
123	A	310	GLY	0	-0.008	-0.008	31.602	0.086	0.086	0.000	0.000	0.000	0.000
124	A	311	LEU	0	-0.082	-0.011	25.629	0.204	0.204	0.000	0.000	0.000	0.000
125	A	312	GLU	-1	-0.856	-0.937	25.256	11.621	11.621	0.000	0.000	0.000	0.000
126	A	313	THR	0	0.037	0.008	25.531	0.436	0.436	0.000	0.000	0.000	0.000
127	A	314	SER	0	-0.043	-0.018	20.464	0.543	0.543	0.000	0.000	0.000	0.000
128	A	315	GLN	0	0.009	-0.009	20.850	0.244	0.244	0.000	0.000	0.000	0.000
129	A	316	ILE	0	-0.024	0.000	22.712	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	317	LYS	1	0.903	0.971	19.471	-14.715	-14.715	0.000	0.000	0.000	0.000
131	A	318	VAL	0	-0.006	-0.006	23.638	-0.224	-0.224	0.000	0.000	0.000	0.000
132	A	319	TYR	0	-0.005	0.002	18.830	-0.292	-0.292	0.000	0.000	0.000	0.000
133	A	320	GLY	0	0.012	0.018	24.633	-0.177	-0.177	0.000	0.000	0.000	0.000
134	A	321	LEU	0	-0.027	-0.019	25.314	0.395	0.395	0.000	0.000	0.000	0.000
135	A	322	PRO	0	-0.013	0.006	22.208	-0.112	-0.112	0.000	0.000	0.000	0.000
136	A	323	VAL	0	0.027	0.018	24.196	-0.304	-0.304	0.000	0.000	0.000	0.000
137	A	324	ARG	1	0.947	0.962	23.262	-9.683	-9.683	0.000	0.000	0.000	0.000
138	A	325	PRO	0	0.095	0.020	19.879	-0.414	-0.414	0.000	0.000	0.000	0.000
139	A	326	SER	0	-0.023	-0.001	22.829	-0.129	-0.129	0.000	0.000	0.000	0.000
140	A	327	PHE	0	0.014	0.005	25.328	-0.298	-0.298	0.000	0.000	0.000	0.000
141	A	328	VAL	0	0.013	-0.002	24.877	-0.414	-0.414	0.000	0.000	0.000	0.000
142	A	329	LYS	1	0.959	1.011	24.093	-11.249	-11.249	0.000	0.000	0.000	0.000
143	A	330	PRO	0	0.005	0.030	27.681	-0.226	-0.226	0.000	0.000	0.000	0.000
144	A	331	VAL	0	0.002	-0.035	30.875	0.044	0.044	0.000	0.000	0.000	0.000
145	A	332	ARG	1	0.952	0.984	33.554	-8.020	-8.020	0.000	0.000	0.000	0.000
146	A	333	PRO	0	0.066	0.034	36.596	0.015	0.015	0.000	0.000	0.000	0.000
147	A	334	LYS	1	0.925	0.947	39.977	-6.989	-6.989	0.000	0.000	0.000	0.000
148	A	335	VAL	0	0.049	0.018	41.999	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	336	GLU	-1	-0.902	-0.960	39.906	7.311	7.311	0.000	0.000	0.000	0.000
150	A	337	LEU	0	-0.095	-0.033	36.808	0.055	0.055	0.000	0.000	0.000	0.000
151	A	338	ARG	1	0.860	0.925	40.585	-6.572	-6.572	0.000	0.000	0.000	0.000
152	A	339	ARG	1	0.928	0.971	44.036	-6.487	-6.487	0.000	0.000	0.000	0.000
153	A	340	GLU	-1	-0.968	-0.956	38.902	7.316	7.316	0.000	0.000	0.000	0.000
154	A	341	LEU	0	-0.112	-0.066	39.245	0.051	0.051	0.000	0.000	0.000	0.000
155	A	342	GLY	0	-0.012	-0.002	43.082	-0.064	-0.064	0.000	0.000	0.000	0.000
156	A	343	MET	0	-0.106	-0.057	44.406	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	344	ASP	-1	-0.778	-0.887	47.655	5.818	5.818	0.000	0.000	0.000	0.000
158	A	345	GLU	-1	-0.869	-0.960	47.681	6.280	6.280	0.000	0.000	0.000	0.000
159	A	346	ASN	0	-0.027	-0.013	48.585	0.159	0.159	0.000	0.000	0.000	0.000
160	A	347	LEU	0	-0.042	0.005	50.914	0.029	0.029	0.000	0.000	0.000	0.000
161	A	348	PRO	0	0.009	0.021	48.506	0.153	0.153	0.000	0.000	0.000	0.000
162	A	349	ALA	0	0.034	0.001	45.618	-0.071	-0.071	0.000	0.000	0.000	0.000
163	A	350	VAL	0	0.026	0.018	45.810	0.107	0.107	0.000	0.000	0.000	0.000
164	A	351	LEU	0	0.000	-0.019	39.008	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	352	LEU	0	-0.005	0.001	43.504	0.016	0.016	0.000	0.000	0.000	0.000
166	A	353	MET	0	-0.007	-0.004	37.414	0.049	0.049	0.000	0.000	0.000	0.000
167	A	354	GLY	0	0.031	-0.003	42.374	-0.076	-0.076	0.000	0.000	0.000	0.000
168	A	355	GLY	0	-0.043	-0.008	40.583	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	356	GLY	0	-0.043	-0.047	40.423	0.082	0.082	0.000	0.000	0.000	0.000
170	A	357	GLU	-1	-0.923	-0.958	40.386	7.424	7.424	0.000	0.000	0.000	0.000
171	A	358	GLY	0	0.061	0.015	42.312	0.119	0.119	0.000	0.000	0.000	0.000
172	A	359	MET	0	-0.081	-0.017	42.964	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	360	GLY	0	0.001	0.016	46.382	-0.086	-0.086	0.000	0.000	0.000	0.000
174	A	361	PRO	0	0.031	0.001	49.243	0.078	0.078	0.000	0.000	0.000	0.000
175	A	362	ILE	0	0.054	0.064	46.211	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	363	GLU	-1	-0.868	-0.941	49.910	5.588	5.588	0.000	0.000	0.000	0.000
177	A	364	ALA	0	-0.005	-0.007	52.815	-0.071	-0.071	0.000	0.000	0.000	0.000
178	A	365	THR	0	-0.012	-0.052	49.910	-0.076	-0.076	0.000	0.000	0.000	0.000
179	A	366	ALA	0	0.034	0.022	50.907	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	367	ARG	1	0.933	0.973	52.531	-5.396	-5.396	0.000	0.000	0.000	0.000
181	A	368	ALA	0	-0.041	-0.013	55.260	-0.081	-0.081	0.000	0.000	0.000	0.000
182	A	369	LEU	0	-0.006	-0.020	49.826	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	370	ALA	0	0.007	-0.004	54.359	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	371	ASP	-1	-0.914	-0.955	56.409	4.992	4.992	0.000	0.000	0.000	0.000
185	A	372	ALA	0	-0.077	-0.030	56.427	-0.067	-0.067	0.000	0.000	0.000	0.000
186	A	373	LEU	0	-0.027	0.002	52.398	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	374	TYR	0	0.022	0.017	57.041	0.003	0.003	0.000	0.000	0.000	0.000
188	A	375	ASP	-1	-0.846	-0.910	60.140	4.815	4.815	0.000	0.000	0.000	0.000
189	A	376	LYS	1	0.928	0.931	63.038	-4.749	-4.749	0.000	0.000	0.000	0.000
190	A	377	ASN	0	-0.033	-0.020	66.048	-0.087	-0.087	0.000	0.000	0.000	0.000
191	A	378	LEU	0	0.001	0.016	63.680	-0.060	-0.060	0.000	0.000	0.000	0.000
192	A	379	GLY	0	-0.027	0.011	64.585	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	380	GLU	-1	-0.949	-0.973	59.668	5.137	5.137	0.000	0.000	0.000	0.000
194	A	381	ALA	0	-0.061	-0.040	56.065	0.012	0.012	0.000	0.000	0.000	0.000
195	A	382	VAL	0	0.046	0.026	55.977	0.028	0.028	0.000	0.000	0.000	0.000
196	A	383	GLY	0	0.012	-0.017	52.767	0.085	0.085	0.000	0.000	0.000	0.000
197	A	384	GLN	0	-0.065	-0.030	48.556	-0.062	-0.062	0.000	0.000	0.000	0.000
198	A	385	VAL	0	-0.006	-0.005	48.043	0.102	0.102	0.000	0.000	0.000	0.000
199	A	386	LEU	0	0.025	0.017	41.299	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	387	ILE	0	0.007	0.001	44.646	0.094	0.094	0.000	0.000	0.000	0.000
201	A	388	ILE	0	0.004	0.001	38.792	0.033	0.033	0.000	0.000	0.000	0.000
202	A	389	CYS	0	-0.017	0.008	42.195	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	390	GLY	0	0.001	0.007	38.771	0.042	0.042	0.000	0.000	0.000	0.000
204	A	391	ARG	1	0.951	0.953	36.694	-7.993	-7.993	0.000	0.000	0.000	0.000
205	A	392	ASN	0	0.001	0.011	40.568	-0.164	-0.164	0.000	0.000	0.000	0.000
206	A	393	LYS	1	1.049	1.012	44.146	-6.659	-6.659	0.000	0.000	0.000	0.000
207	A	394	LYS	1	0.967	0.975	45.900	-5.943	-5.943	0.000	0.000	0.000	0.000
208	A	395	LEU	0	0.007	0.001	46.055	-0.113	-0.113	0.000	0.000	0.000	0.000
209	A	396	GLN	0	0.069	0.005	44.475	0.008	0.008	0.000	0.000	0.000	0.000
210	A	397	SER	0	-0.028	0.001	47.704	-0.052	-0.052	0.000	0.000	0.000	0.000
211	A	398	LYS	1	0.922	0.977	50.699	-5.535	-5.535	0.000	0.000	0.000	0.000
212	A	399	LEU	0	0.022	0.000	48.666	-0.099	-0.099	0.000	0.000	0.000	0.000
213	A	400	SER	0	-0.064	-0.046	49.649	-0.052	-0.052	0.000	0.000	0.000	0.000
214	A	401	SER	0	-0.011	0.010	51.747	-0.059	-0.059	0.000	0.000	0.000	0.000
215	A	402	LEU	0	-0.080	-0.046	54.749	-0.108	-0.108	0.000	0.000	0.000	0.000
216	A	403	ASP	-1	-0.856	-0.910	56.322	5.189	5.189	0.000	0.000	0.000	0.000
217	A	404	TRP	0	-0.095	-0.055	52.925	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	405	LYS	1	0.915	0.947	57.279	-5.061	-5.061	0.000	0.000	0.000	0.000
219	A	406	ILE	0	-0.003	0.026	53.681	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	407	PRO	0	0.041	0.012	52.039	0.032	0.032	0.000	0.000	0.000	0.000
221	A	408	VAL	0	0.005	-0.003	50.022	0.086	0.086	0.000	0.000	0.000	0.000
222	A	409	GLN	0	0.001	0.019	46.216	0.088	0.088	0.000	0.000	0.000	0.000
223	A	410	VAL	0	-0.013	-0.003	46.663	0.104	0.104	0.000	0.000	0.000	0.000
224	A	411	LYS	1	0.929	0.963	41.644	-6.925	-6.925	0.000	0.000	0.000	0.000
225	A	412	GLY	0	0.045	0.025	41.829	-0.053	-0.053	0.000	0.000	0.000	0.000
226	A	413	PHE	0	-0.042	-0.035	32.019	0.052	0.052	0.000	0.000	0.000	0.000
227	A	414	ILE	0	0.030	0.019	34.917	-0.072	-0.072	0.000	0.000	0.000	0.000
228	A	415	THR	0	-0.031	-0.024	31.008	0.143	0.143	0.000	0.000	0.000	0.000
229	A	416	LYS	1	0.946	0.987	30.934	-8.720	-8.720	0.000	0.000	0.000	0.000
230	A	417	MET	0	-0.020	-0.011	31.933	-0.245	-0.245	0.000	0.000	0.000	0.000
231	A	418	GLU	-1	-0.815	-0.926	30.563	9.317	9.317	0.000	0.000	0.000	0.000
232	A	419	GLU	-1	-0.893	-0.959	33.035	8.366	8.366	0.000	0.000	0.000	0.000
233	A	420	CYS	0	-0.028	0.001	35.714	-0.253	-0.253	0.000	0.000	0.000	0.000
234	A	421	MET	0	-0.041	-0.023	34.977	-0.136	-0.136	0.000	0.000	0.000	0.000
235	A	422	GLY	0	-0.004	0.011	36.847	-0.083	-0.083	0.000	0.000	0.000	0.000
236	A	423	ALA	0	0.024	0.012	37.943	-0.132	-0.132	0.000	0.000	0.000	0.000
237	A	424	CYS	0	-0.095	-0.026	40.831	-0.229	-0.229	0.000	0.000	0.000	0.000
238	A	425	ASP	-1	-0.752	-0.874	42.211	6.788	6.788	0.000	0.000	0.000	0.000
239	A	426	CYS	0	-0.024	0.008	43.067	-0.036	-0.036	0.000	0.000	0.000	0.000
240	A	427	ILE	0	0.007	0.006	38.828	0.029	0.029	0.000	0.000	0.000	0.000
241	A	428	ILE	0	0.016	0.026	42.726	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	429	THR	0	0.006	-0.017	39.186	0.061	0.061	0.000	0.000	0.000	0.000
243	A	430	LYS	1	0.936	1.008	38.022	-7.893	-7.893	0.000	0.000	0.000	0.000
244	A	431	ALA	0	-0.013	0.000	38.896	0.180	0.180	0.000	0.000	0.000	0.000
245	A	432	GLY	0	0.057	0.021	35.919	0.117	0.117	0.000	0.000	0.000	0.000
246	A	433	PRO	0	-0.007	-0.016	31.382	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	434	GLY	0	0.002	-0.012	30.343	0.102	0.102	0.000	0.000	0.000	0.000
248	A	435	THR	0	0.037	0.023	31.161	0.001	0.001	0.000	0.000	0.000	0.000
249	A	436	ILE	0	0.006	0.015	34.301	-0.109	-0.109	0.000	0.000	0.000	0.000
250	A	437	ALA	0	-0.016	-0.013	30.047	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	438	GLU	-1	-0.920	-0.983	30.335	9.578	9.578	0.000	0.000	0.000	0.000
252	A	439	ALA	0	0.025	0.005	32.324	-0.053	-0.053	0.000	0.000	0.000	0.000
253	A	440	MET	0	-0.004	-0.007	34.064	-0.046	-0.046	0.000	0.000	0.000	0.000
254	A	441	ILE	0	-0.022	0.005	28.713	0.004	0.004	0.000	0.000	0.000	0.000
255	A	442	ARG	1	0.788	0.901	30.320	-9.201	-9.201	0.000	0.000	0.000	0.000
256	A	443	GLY	0	0.021	0.022	35.497	-0.199	-0.199	0.000	0.000	0.000	0.000
257	A	444	LEU	0	-0.044	-0.024	38.135	-0.206	-0.206	0.000	0.000	0.000	0.000
258	A	445	PRO	0	-0.004	0.007	39.984	0.104	0.104	0.000	0.000	0.000	0.000
259	A	446	ILE	0	-0.027	-0.020	38.261	-0.032	-0.032	0.000	0.000	0.000	0.000
260	A	447	ILE	0	0.010	0.020	42.551	-0.093	-0.093	0.000	0.000	0.000	0.000
261	A	448	LEU	0	-0.009	-0.026	40.118	0.073	0.073	0.000	0.000	0.000	0.000
262	A	449	ASN	0	0.047	0.002	44.030	-0.221	-0.221	0.000	0.000	0.000	0.000
263	A	450	GLY	0	-0.021	-0.023	44.298	-0.134	-0.134	0.000	0.000	0.000	0.000
264	A	451	TYR	0	-0.037	-0.014	41.086	0.141	0.141	0.000	0.000	0.000	0.000
265	A	452	ILE	0	0.008	0.012	37.672	-0.182	-0.182	0.000	0.000	0.000	0.000
266	A	453	ALA	0	0.010	-0.005	40.490	0.126	0.126	0.000	0.000	0.000	0.000
267	A	454	GLY	0	0.002	0.007	40.733	0.054	0.054	0.000	0.000	0.000	0.000
268	A	455	GLN	0	-0.067	-0.036	35.062	0.089	0.089	0.000	0.000	0.000	0.000
269	A	456	GLU	-1	-0.741	-0.893	36.560	8.309	8.309	0.000	0.000	0.000	0.000
270	A	457	ALA	0	-0.023	-0.006	38.106	-0.034	-0.034	0.000	0.000	0.000	0.000
271	A	458	GLY	0	0.021	0.012	38.210	-0.138	-0.138	0.000	0.000	0.000	0.000
272	A	459	ASN	0	-0.008	-0.033	35.178	0.181	0.181	0.000	0.000	0.000	0.000
273	A	460	VAL	0	0.020	0.009	38.013	0.002	0.002	0.000	0.000	0.000	0.000
274	A	461	PRO	0	0.029	0.020	40.405	-0.058	-0.058	0.000	0.000	0.000	0.000
275	A	462	TYR	0	-0.001	-0.003	33.304	0.069	0.069	0.000	0.000	0.000	0.000
276	A	463	VAL	0	0.007	0.002	38.609	0.055	0.055	0.000	0.000	0.000	0.000
277	A	464	VAL	0	-0.031	-0.023	40.327	-0.057	-0.057	0.000	0.000	0.000	0.000
278	A	465	GLU	-1	-0.913	-0.944	42.542	6.746	6.746	0.000	0.000	0.000	0.000
279	A	466	ASN	0	-0.073	-0.029	37.998	-0.081	-0.081	0.000	0.000	0.000	0.000
280	A	467	GLY	0	0.004	0.008	41.589	0.045	0.045	0.000	0.000	0.000	0.000
281	A	468	CYS	0	-0.038	-0.007	39.611	0.032	0.032	0.000	0.000	0.000	0.000
282	A	469	GLY	0	0.055	0.011	42.056	0.036	0.036	0.000	0.000	0.000	0.000
283	A	470	LYS	1	0.883	0.956	44.405	-6.204	-6.204	0.000	0.000	0.000	0.000
284	A	471	PHE	0	0.004	0.007	44.930	0.130	0.130	0.000	0.000	0.000	0.000
285	A	472	SER	0	0.007	-0.020	47.590	-0.137	-0.137	0.000	0.000	0.000	0.000
286	A	473	LYS	1	0.929	0.972	47.341	-6.422	-6.422	0.000	0.000	0.000	0.000
287	A	474	SER	0	0.025	0.021	50.603	-0.045	-0.045	0.000	0.000	0.000	0.000
288	A	475	PRO	0	0.032	0.006	53.247	0.024	0.024	0.000	0.000	0.000	0.000
289	A	476	LYS	1	0.986	0.980	54.397	-5.149	-5.149	0.000	0.000	0.000	0.000
290	A	477	GLU	-1	-0.870	-0.925	53.941	5.701	5.701	0.000	0.000	0.000	0.000
291	A	478	ILE	0	-0.022	0.000	49.479	0.046	0.046	0.000	0.000	0.000	0.000
292	A	479	SER	0	-0.032	-0.020	52.185	0.006	0.006	0.000	0.000	0.000	0.000
293	A	480	LYS	1	0.999	1.016	54.074	-5.374	-5.374	0.000	0.000	0.000	0.000
294	A	481	ILE	0	-0.023	-0.006	49.788	0.002	0.002	0.000	0.000	0.000	0.000
295	A	482	VAL	0	0.003	-0.001	49.103	0.050	0.050	0.000	0.000	0.000	0.000
296	A	483	ALA	0	0.011	-0.004	51.592	0.005	0.005	0.000	0.000	0.000	0.000
297	A	484	ASP	-1	-0.877	-0.952	54.745	5.425	5.425	0.000	0.000	0.000	0.000
298	A	485	TRP	0	-0.081	-0.078	46.448	0.084	0.084	0.000	0.000	0.000	0.000
299	A	486	PHE	0	-0.052	-0.030	48.259	0.101	0.101	0.000	0.000	0.000	0.000
300	A	487	GLY	0	0.061	0.018	53.025	-0.076	-0.076	0.000	0.000	0.000	0.000
301	A	488	PRO	0	-0.031	0.001	56.224	0.021	0.021	0.000	0.000	0.000	0.000
302	A	489	ALA	0	-0.034	-0.012	53.501	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	490	SER	0	0.039	0.018	51.812	0.110	0.110	0.000	0.000	0.000	0.000
304	A	491	LYS	1	1.036	1.006	50.724	-5.473	-5.473	0.000	0.000	0.000	0.000
305	A	492	GLU	-1	-0.886	-0.921	49.647	6.222	6.222	0.000	0.000	0.000	0.000
306	A	493	LEU	0	0.012	0.008	46.056	0.145	0.145	0.000	0.000	0.000	0.000
307	A	494	GLU	-1	-0.902	-0.956	45.923	6.424	6.424	0.000	0.000	0.000	0.000
308	A	495	ILE	0	-0.031	-0.014	45.062	0.164	0.164	0.000	0.000	0.000	0.000
309	A	496	MET	0	-0.038	-0.017	44.142	0.159	0.159	0.000	0.000	0.000	0.000
310	A	497	SER	0	-0.048	-0.011	41.522	0.186	0.186	0.000	0.000	0.000	0.000
311	A	498	GLN	0	0.013	0.001	40.357	0.323	0.323	0.000	0.000	0.000	0.000
312	A	499	ASN	0	-0.047	-0.032	39.658	0.247	0.247	0.000	0.000	0.000	0.000
313	A	500	ALA	0	0.009	-0.001	37.656	0.213	0.213	0.000	0.000	0.000	0.000
314	A	501	LEU	0	0.019	0.011	35.419	0.273	0.273	0.000	0.000	0.000	0.000
315	A	502	ARG	1	0.911	0.968	34.636	-7.602	-7.602	0.000	0.000	0.000	0.000
316	A	503	LEU	0	-0.049	-0.017	34.612	0.226	0.226	0.000	0.000	0.000	0.000
317	A	504	ALA	0	-0.021	0.011	31.940	0.297	0.297	0.000	0.000	0.000	0.000
318	A	505	LYS	1	0.910	0.948	27.182	-9.840	-9.840	0.000	0.000	0.000	0.000
319	A	506	PRO	0	0.039	0.010	26.886	0.318	0.318	0.000	0.000	0.000	0.000
320	A	507	GLU	-1	-0.892	-0.958	22.593	12.515	12.515	0.000	0.000	0.000	0.000
321	A	508	ALA	0	-0.050	-0.006	21.910	0.590	0.590	0.000	0.000	0.000	0.000
322	A	509	VAL	0	-0.012	-0.016	19.074	0.506	0.506	0.000	0.000	0.000	0.000
323	A	510	PHE	0	0.051	0.024	17.346	0.601	0.601	0.000	0.000	0.000	0.000
324	A	511	LYS	1	0.968	0.987	16.836	-11.777	-11.777	0.000	0.000	0.000	0.000
325	A	512	ILE	0	-0.014	-0.013	17.563	0.610	0.610	0.000	0.000	0.000	0.000
326	A	513	VAL	0	0.010	0.013	12.704	0.714	0.714	0.000	0.000	0.000	0.000
327	A	514	HIS	0	0.049	0.017	12.638	2.323	2.323	0.000	0.000	0.000	0.000
328	A	515	ASP	-1	-0.800	-0.824	12.887	18.919	18.919	0.000	0.000	0.000	0.000
329	A	516	MET	0	-0.017	-0.024	12.744	0.866	0.866	0.000	0.000	0.000	0.000
330	A	517	HIS	0	-0.002	0.010	5.656	1.901	1.901	0.000	0.000	0.000	0.000
331	A	518	GLU	-1	-0.881	-0.958	8.302	33.039	33.039	0.000	0.000	0.000	0.000
332	A	519	LEU	0	-0.135	-0.059	10.146	0.814	0.814	0.000	0.000	0.000	0.000
333	A	520	VAL	0	-0.032	-0.024	6.156	0.280	0.280	0.000	0.000	0.000	0.000
334	A	521	ARG	1	0.949	0.997	4.920	-36.383	-36.231	-0.001	-0.005	-0.145	0.000
335	A	522	LYS	1	0.919	0.992	6.112	-19.187	-19.187	0.000	0.000	0.000	0.000
336	A	523	LYS	1	0.951	0.967	5.910	-34.289	-34.289	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:139:ASP)