FMO DATABASE

FMODB ID: VR841

Calculation Name: 4A8J-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A8J

Chain ID: A

ChEMBL ID:

UniProt ID: Q02884

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	283
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4031997.729228
FMO2-HF: Nuclear repulsion	3922282.11761
FMO2-HF: Total energy	-109715.611617
FMO2-MP2: Total energy	-110037.565209

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:66:ACE )

Summations of interaction energy for fragment #1(A:66:ACE )

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.
-2.896	-2.168	-0.005	-0.418	-0.304	0

Interaction energy analysis for fragmet #1(A:66:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.037

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].
3	A	68	LEU	0	-0.064	-0.021	3.812	1.296	2.023	-0.007	-0.345	-0.375
4	A	69	ASP	-1	-0.825	-0.915	6.912	-0.048	-0.048	0.000	0.000	0.000
5	A	70	SER	0	-0.001	-0.011	9.223	-0.078	-0.078	0.000	0.000	0.000
6	A	71	SER	0	-0.109	-0.045	10.694	0.025	0.025	0.000	0.000	0.000
7	A	72	HIS	0	-0.006	0.036	11.380	0.050	0.050	0.000	0.000	0.000
8	A	73	VAL	0	0.013	-0.010	13.648	-0.007	-0.007	0.000	0.000	0.000
9	A	74	GLY	0	-0.017	-0.027	15.887	0.016	0.016	0.000	0.000	0.000
10	A	75	VAL	0	-0.036	-0.003	12.209	-0.022	-0.022	0.000	0.000	0.000
11	A	76	ARG	1	0.906	0.968	15.575	0.233	0.233	0.000	0.000	0.000
12	A	77	PRO	0	0.021	0.005	17.344	-0.032	-0.032	0.000	0.000	0.000
13	A	78	SER	0	-0.017	-0.006	18.302	0.040	0.040	0.000	0.000	0.000
14	A	79	PRO	0	-0.032	-0.031	20.761	0.007	0.007	0.000	0.000	0.000
15	A	80	ALA	0	-0.006	0.019	23.612	0.013	0.013	0.000	0.000	0.000
16	A	81	THR	0	-0.027	-0.057	19.789	0.006	0.006	0.000	0.000	0.000
17	A	82	SER	0	-0.009	-0.001	18.888	-0.004	-0.004	0.000	0.000	0.000
18	A	83	GLN	0	0.010	0.043	15.604	0.008	0.008	0.000	0.000	0.000
19	A	84	PRO	0	0.051	0.019	11.657	0.054	0.054	0.000	0.000	0.000
20	A	85	THR	0	-0.018	0.006	14.562	-0.015	-0.015	0.000	0.000	0.000
21	A	86	THR	0	-0.021	-0.022	15.830	0.005	0.005	0.000	0.000	0.000
22	A	87	SER	0	-0.010	-0.018	17.847	0.026	0.026	0.000	0.000	0.000
23	A	88	THR	0	-0.012	-0.035	20.827	-0.009	-0.009	0.000	0.000	0.000
24	A	89	GLY	0	0.003	-0.004	23.264	0.009	0.009	0.000	0.000	0.000
25	A	90	SER	0	-0.032	-0.007	25.200	0.015	0.015	0.000	0.000	0.000
26	A	91	ALA	0	0.036	0.009	27.296	-0.008	-0.008	0.000	0.000	0.000
27	A	92	ASP	-1	-0.763	-0.885	28.680	-0.099	-0.099	0.000	0.000	0.000
28	A	93	LEU	0	0.005	0.001	26.593	-0.001	-0.001	0.000	0.000	0.000
29	A	94	ASP	-1	-0.747	-0.843	24.310	-0.195	-0.195	0.000	0.000	0.000
30	A	95	SER	0	-0.060	-0.042	26.115	-0.009	-0.009	0.000	0.000	0.000
31	A	96	ILE	0	0.030	0.025	28.763	-0.002	-0.002	0.000	0.000	0.000
32	A	97	LEU	0	-0.047	-0.032	23.572	-0.001	-0.001	0.000	0.000	0.000
33	A	98	GLY	0	-0.003	0.000	25.924	-0.008	-0.008	0.000	0.000	0.000
34	A	99	HIS	0	-0.013	-0.007	21.562	-0.011	-0.011	0.000	0.000	0.000
35	A	100	MET	0	-0.025	-0.013	22.501	-0.010	-0.010	0.000	0.000	0.000
36	A	101	GLY	0	0.016	0.025	21.558	-0.008	-0.008	0.000	0.000	0.000
37	A	102	LEU	0	-0.012	-0.008	18.939	0.012	0.012	0.000	0.000	0.000
38	A	103	PRO	0	-0.009	-0.007	17.436	-0.037	-0.037	0.000	0.000	0.000
39	A	104	LEU	0	0.002	-0.016	11.178	0.023	0.023	0.000	0.000	0.000
40	A	105	GLY	0	0.054	0.030	13.785	0.002	0.002	0.000	0.000	0.000
41	A	106	ASN	0	-0.115	-0.049	14.237	0.098	0.098	0.000	0.000	0.000
42	A	107	SER	0	-0.022	-0.024	18.025	-0.001	-0.001	0.000	0.000	0.000
43	A	108	VAL	0	-0.014	-0.007	20.768	0.010	0.010	0.000	0.000	0.000
44	A	109	LEU	0	-0.041	-0.012	24.202	0.003	0.003	0.000	0.000	0.000
45	A	110	VAL	0	-0.004	-0.009	27.397	0.004	0.004	0.000	0.000	0.000
46	A	111	GLU	-1	-0.746	-0.857	30.186	-0.090	-0.090	0.000	0.000	0.000
47	A	112	GLU	-1	-0.725	-0.823	33.482	-0.075	-0.075	0.000	0.000	0.000
48	A	113	GLN	0	-0.006	-0.008	36.669	0.005	0.005	0.000	0.000	0.000
49	A	114	SER	0	-0.023	-0.026	40.262	0.001	0.001	0.000	0.000	0.000
50	A	115	THR	0	-0.026	-0.028	41.535	-0.002	-0.002	0.000	0.000	0.000
51	A	116	THR	0	-0.044	-0.018	40.131	0.001	0.001	0.000	0.000	0.000
52	A	117	GLU	-1	-0.907	-0.962	36.333	-0.067	-0.067	0.000	0.000	0.000
53	A	118	PHE	0	-0.011	-0.017	36.318	-0.002	-0.002	0.000	0.000	0.000
54	A	119	HIS	0	0.011	-0.002	32.007	-0.010	-0.010	0.000	0.000	0.000
55	A	120	SER	0	-0.039	-0.032	31.321	-0.008	-0.008	0.000	0.000	0.000
56	A	121	ILE	0	-0.041	-0.019	31.157	-0.004	-0.004	0.000	0.000	0.000
57	A	122	LEU	0	0.023	0.013	28.762	-0.006	-0.006	0.000	0.000	0.000
58	A	123	GLY	0	0.060	0.030	26.690	-0.011	-0.011	0.000	0.000	0.000
59	A	124	LYS	1	0.893	0.945	26.114	0.066	0.066	0.000	0.000	0.000
60	A	125	LEU	0	-0.006	0.003	26.582	-0.003	-0.003	0.000	0.000	0.000
61	A	126	PHE	0	0.027	0.025	19.496	-0.010	-0.010	0.000	0.000	0.000
62	A	127	ALA	0	-0.003	-0.008	21.913	-0.018	-0.018	0.000	0.000	0.000
63	A	128	ALA	0	0.008	-0.006	22.264	-0.004	-0.004	0.000	0.000	0.000
64	A	129	GLN	0	0.032	-0.006	21.035	0.009	0.009	0.000	0.000	0.000
65	A	130	GLY	0	0.015	0.000	18.829	-0.010	-0.010	0.000	0.000	0.000
66	A	131	ILE	0	-0.012	-0.002	19.020	0.002	0.002	0.000	0.000	0.000
67	A	132	VAL	0	-0.009	-0.014	21.113	0.010	0.010	0.000	0.000	0.000
68	A	133	HIS	0	-0.062	-0.027	17.390	-0.011	-0.011	0.000	0.000	0.000
69	A	134	ASN	0	-0.006	-0.004	16.127	-0.005	-0.005	0.000	0.000	0.000
70	A	135	ARG	1	0.726	0.834	17.942	0.087	0.087	0.000	0.000	0.000
71	A	136	ILE	0	-0.069	-0.002	19.820	0.015	0.015	0.000	0.000	0.000
72	A	137	NME	0	-0.005	0.011	17.415	0.014	0.014	0.000	0.000	0.000
73	A	144	ACE	0	0.013	-0.002	20.520	0.003	0.003	0.000	0.000	0.000
74	A	145	ARG	1	0.849	0.911	18.343	0.075	0.075	0.000	0.000	0.000
75	A	146	ASN	0	0.096	0.036	11.887	0.008	0.008	0.000	0.000	0.000
76	A	147	GLY	0	0.087	0.038	14.735	-0.030	-0.030	0.000	0.000	0.000
77	A	148	ASP	-1	-0.917	-0.926	11.570	-0.110	-0.110	0.000	0.000	0.000
78	A	149	THR	0	-0.067	-0.043	12.525	-0.110	-0.110	0.000	0.000	0.000
79	A	150	HIS	0	-0.069	0.005	14.120	0.056	0.056	0.000	0.000	0.000
80	A	151	VAL	0	-0.005	-0.005	15.537	-0.040	-0.040	0.000	0.000	0.000
81	A	152	ILE	0	0.006	0.006	15.380	0.025	0.025	0.000	0.000	0.000
82	A	153	VAL	0	0.003	0.006	19.460	-0.010	-0.010	0.000	0.000	0.000
83	A	154	LEU	0	-0.027	-0.002	23.168	0.013	0.013	0.000	0.000	0.000
84	A	155	SER	0	0.049	0.000	24.880	0.004	0.004	0.000	0.000	0.000
85	A	156	LEU	0	0.016	-0.012	28.424	0.003	0.003	0.000	0.000	0.000
86	A	157	ASN	0	0.003	-0.001	31.011	0.009	0.009	0.000	0.000	0.000
87	A	158	GLN	0	0.038	0.005	28.568	-0.005	-0.005	0.000	0.000	0.000
88	A	159	MET	0	-0.004	0.000	30.402	0.000	0.000	0.000	0.000	0.000
89	A	160	PHE	0	0.039	0.029	25.249	-0.001	-0.001	0.000	0.000	0.000
90	A	161	ALA	0	0.020	-0.001	26.883	-0.003	-0.003	0.000	0.000	0.000
91	A	162	LYS	1	0.901	0.943	28.299	0.044	0.044	0.000	0.000	0.000
92	A	163	GLU	-1	-0.933	-0.973	31.283	-0.059	-0.059	0.000	0.000	0.000
93	A	164	LEU	0	-0.051	-0.007	25.342	-0.003	-0.003	0.000	0.000	0.000
94	A	165	PRO	0	0.021	0.017	28.898	0.006	0.006	0.000	0.000	0.000
95	A	166	GLY	0	0.038	0.023	29.225	-0.005	-0.005	0.000	0.000	0.000
96	A	167	ILE	0	-0.015	-0.016	26.865	-0.003	-0.003	0.000	0.000	0.000
97	A	168	TYR	0	-0.016	-0.008	30.817	0.006	0.006	0.000	0.000	0.000
98	A	169	NME	0	-0.010	0.004	32.956	0.005	0.005	0.000	0.000	0.000
99	A	233	ACE	0	0.005	-0.006	25.072	0.003	0.003	0.000	0.000	0.000
100	A	234	TYR	0	0.046	0.002	19.739	-0.016	-0.016	0.000	0.000	0.000
101	A	235	LYS	1	0.913	0.970	22.805	0.084	0.084	0.000	0.000	0.000
102	A	236	ASP	-1	-0.792	-0.919	22.158	-0.107	-0.107	0.000	0.000	0.000
103	A	237	TYR	0	0.020	0.018	18.646	-0.013	-0.013	0.000	0.000	0.000
104	A	238	ASN	0	-0.032	-0.028	21.667	-0.002	-0.002	0.000	0.000	0.000
105	A	239	HIS	0	-0.048	0.001	23.003	0.008	0.008	0.000	0.000	0.000
106	A	240	GLN	0	0.039	0.016	27.169	0.003	0.003	0.000	0.000	0.000
107	A	241	PHE	0	0.010	0.000	25.072	0.006	0.006	0.000	0.000	0.000
108	A	242	ASP	-1	-0.806	-0.893	30.974	-0.055	-0.055	0.000	0.000	0.000
109	A	243	ILE	0	0.027	0.006	33.258	0.002	0.002	0.000	0.000	0.000
110	A	244	THR	0	-0.121	-0.079	34.866	0.004	0.004	0.000	0.000	0.000
111	A	245	THR	0	-0.026	-0.004	34.105	0.003	0.003	0.000	0.000	0.000
112	A	246	ARG	1	0.902	0.941	32.525	0.054	0.054	0.000	0.000	0.000
113	A	247	LEU	0	-0.012	0.006	25.804	0.003	0.003	0.000	0.000	0.000
114	A	248	MET	0	-0.030	0.010	29.775	0.007	0.007	0.000	0.000	0.000
115	A	249	PRO	0	0.014	0.003	27.626	-0.001	-0.001	0.000	0.000	0.000
116	A	250	ALA	0	0.048	0.007	28.170	-0.007	-0.007	0.000	0.000	0.000
117	A	251	PRO	0	-0.007	-0.003	23.956	0.004	0.004	0.000	0.000	0.000
118	A	252	ILE	0	0.006	0.006	22.070	0.008	0.008	0.000	0.000	0.000
119	A	253	ALA	0	0.023	-0.002	22.704	-0.009	-0.009	0.000	0.000	0.000
120	A	254	SER	0	-0.016	-0.002	18.519	-0.009	-0.009	0.000	0.000	0.000
121	A	255	GLU	-1	-0.775	-0.869	17.862	-0.085	-0.085	0.000	0.000	0.000
122	A	256	LEU	0	-0.029	-0.007	19.121	-0.025	-0.025	0.000	0.000	0.000
123	A	257	THR	0	-0.001	-0.019	18.659	0.025	0.025	0.000	0.000	0.000
124	A	258	PHE	0	-0.051	-0.022	21.270	-0.014	-0.014	0.000	0.000	0.000
125	A	259	ILE	0	0.001	-0.002	19.974	0.007	0.007	0.000	0.000	0.000
126	A	260	ALA	0	0.029	0.010	24.476	-0.004	-0.004	0.000	0.000	0.000
127	A	261	PRO	0	0.026	0.005	27.728	0.001	0.001	0.000	0.000	0.000
128	A	262	THR	0	0.009	-0.001	28.886	0.000	0.000	0.000	0.000	0.000
129	A	263	GLN	0	-0.072	-0.022	25.625	0.012	0.012	0.000	0.000	0.000
130	A	264	PRO	0	0.066	0.020	28.678	-0.004	-0.004	0.000	0.000	0.000
131	A	265	VAL	0	0.099	0.053	25.475	-0.004	-0.004	0.000	0.000	0.000
132	A	266	SER	0	-0.001	-0.003	24.374	-0.008	-0.008	0.000	0.000	0.000
133	A	267	THR	0	-0.005	-0.001	23.248	0.001	0.001	0.000	0.000	0.000
134	A	268	ILE	0	0.021	0.022	22.798	-0.004	-0.004	0.000	0.000	0.000
135	A	269	LEU	0	0.007	0.002	20.127	-0.011	-0.011	0.000	0.000	0.000
136	A	270	SER	0	-0.028	-0.001	18.707	-0.012	-0.012	0.000	0.000	0.000
137	A	271	GLN	0	0.030	0.002	18.155	-0.007	-0.007	0.000	0.000	0.000
138	A	272	ILE	0	0.027	0.021	16.279	-0.006	-0.006	0.000	0.000	0.000
139	A	273	GLU	-1	-0.797	-0.891	13.191	-0.177	-0.177	0.000	0.000	0.000
140	A	274	GLN	0	-0.044	-0.034	13.284	-0.008	-0.008	0.000	0.000	0.000
141	A	275	THR	0	-0.019	-0.008	13.878	0.029	0.029	0.000	0.000	0.000
142	A	276	ILE	0	0.029	0.016	9.845	-0.003	-0.003	0.000	0.000	0.000
143	A	277	LYS	1	0.899	0.952	9.128	-0.038	-0.038	0.000	0.000	0.000
144	A	278	ARG	1	0.961	0.982	9.404	0.077	0.077	0.000	0.000	0.000
145	A	279	ASN	0	-0.065	-0.028	10.726	0.067	0.067	0.000	0.000	0.000
146	A	280	ASP	-1	-0.863	-0.949	5.438	0.470	0.470	0.000	0.000	0.000
147	A	281	LYS	1	0.936	0.979	3.525	-2.354	-2.295	0.002	-0.042	-0.019
148	A	282	LYS	1	0.907	0.978	6.485	0.091	0.091	0.000	0.000	0.000
149	A	283	LEU	0	0.040	0.016	9.354	-0.173	-0.173	0.000	0.000	0.000
150	A	284	ILE	0	-0.062	-0.039	10.760	0.128	0.128	0.000	0.000	0.000
151	A	285	ARG	1	0.843	0.928	13.374	0.245	0.245	0.000	0.000	0.000
152	A	286	ILE	0	0.014	0.007	15.868	0.037	0.037	0.000	0.000	0.000
153	A	287	VAL	0	-0.006	-0.013	18.929	0.000	0.000	0.000	0.000	0.000
154	A	288	ILE	0	-0.009	-0.017	22.652	0.012	0.012	0.000	0.000	0.000
155	A	289	PRO	0	-0.014	0.004	25.553	0.001	0.001	0.000	0.000	0.000
156	A	290	SER	0	-0.003	-0.004	28.809	0.004	0.004	0.000	0.000	0.000
157	A	291	LEU	0	0.011	0.005	27.771	0.005	0.005	0.000	0.000	0.000
158	A	292	LEU	0	-0.028	-0.028	30.601	0.003	0.003	0.000	0.000	0.000
159	A	293	HIS	0	0.095	0.060	33.559	0.005	0.005	0.000	0.000	0.000
160	A	294	PRO	0	0.052	0.013	35.852	0.001	0.001	0.000	0.000	0.000
161	A	295	ALA	0	-0.035	-0.004	38.420	0.003	0.003	0.000	0.000	0.000
162	A	296	MET	0	-0.072	-0.013	32.108	-0.001	-0.001	0.000	0.000	0.000
163	A	297	TYR	0	-0.017	-0.014	28.341	-0.002	-0.002	0.000	0.000	0.000
164	A	298	PRO	0	0.044	0.023	33.932	0.002	0.002	0.000	0.000	0.000
165	A	299	PRO	0	0.083	0.013	36.470	-0.003	-0.003	0.000	0.000	0.000
166	A	300	LYS	1	0.969	0.998	34.503	0.038	0.038	0.000	0.000	0.000
167	A	301	MET	0	-0.037	-0.008	29.848	-0.003	-0.003	0.000	0.000	0.000
168	A	302	PHE	0	-0.017	-0.020	33.275	-0.006	-0.006	0.000	0.000	0.000
169	A	303	GLU	-1	-0.902	-0.939	35.144	-0.043	-0.043	0.000	0.000	0.000
170	A	304	SER	0	0.029	-0.002	33.541	-0.004	-0.004	0.000	0.000	0.000
171	A	305	SER	0	0.009	-0.001	31.375	-0.005	-0.005	0.000	0.000	0.000
172	A	306	GLU	-1	-0.973	-0.974	30.024	-0.057	-0.057	0.000	0.000	0.000
173	A	307	ILE	0	0.055	0.023	28.776	-0.008	-0.008	0.000	0.000	0.000
174	A	308	ILE	0	-0.007	-0.010	28.044	-0.010	-0.010	0.000	0.000	0.000
175	A	309	GLY	0	0.043	0.032	26.624	-0.009	-0.009	0.000	0.000	0.000
176	A	310	LEU	0	-0.019	-0.010	23.678	-0.011	-0.011	0.000	0.000	0.000
177	A	311	MET	0	-0.014	-0.015	23.215	-0.018	-0.018	0.000	0.000	0.000
178	A	312	HIS	0	0.019	0.019	22.695	-0.021	-0.021	0.000	0.000	0.000
179	A	313	GLY	0	0.021	0.009	20.523	-0.018	-0.018	0.000	0.000	0.000
180	A	314	VAL	0	-0.012	-0.033	18.778	-0.023	-0.023	0.000	0.000	0.000
181	A	315	ARG	1	0.916	0.977	17.854	0.164	0.164	0.000	0.000	0.000
182	A	316	SER	0	-0.045	-0.026	16.909	-0.049	-0.049	0.000	0.000	0.000
183	A	317	LEU	0	-0.003	-0.009	14.039	-0.050	-0.050	0.000	0.000	0.000
184	A	318	VAL	0	-0.031	-0.007	12.969	-0.090	-0.090	0.000	0.000	0.000
185	A	319	LYS	1	0.825	0.891	13.274	0.245	0.245	0.000	0.000	0.000
186	A	320	LYS	1	0.862	0.951	10.295	0.152	0.152	0.000	0.000	0.000
187	A	321	TYR	0	-0.081	-0.057	7.315	-0.065	-0.065	0.000	0.000	0.000
188	A	322	TYR	0	0.057	0.021	8.648	-0.089	-0.089	0.000	0.000	0.000
189	A	323	GLU	-1	-0.943	-0.973	4.630	-3.630	-3.688	0.000	-0.031	0.090
190	A	324	ARG	1	0.813	0.908	5.227	1.203	1.203	0.000	0.000	0.000
191	A	325	VAL	0	-0.011	0.013	9.326	0.217	0.217	0.000	0.000	0.000
192	A	326	VAL	0	-0.005	0.020	12.628	0.010	0.010	0.000	0.000	0.000
193	A	327	LEU	0	-0.029	-0.015	16.257	0.020	0.020	0.000	0.000	0.000
194	A	328	PHE	0	0.040	0.030	19.507	0.007	0.007	0.000	0.000	0.000
195	A	329	ALA	0	-0.004	-0.007	22.997	0.007	0.007	0.000	0.000	0.000
196	A	330	SER	0	-0.005	0.003	26.022	-0.001	-0.001	0.000	0.000	0.000
197	A	331	ILE	0	-0.006	-0.005	29.730	0.003	0.003	0.000	0.000	0.000
198	A	332	SER	0	0.062	0.037	32.850	-0.001	-0.001	0.000	0.000	0.000
199	A	333	ILE	0	-0.026	-0.035	35.233	0.001	0.001	0.000	0.000	0.000
200	A	334	ASP	-1	-0.805	-0.884	37.666	-0.056	-0.056	0.000	0.000	0.000
201	A	335	ILE	0	-0.054	-0.020	38.880	0.003	0.003	0.000	0.000	0.000
202	A	336	ILE	0	-0.042	-0.005	35.551	0.000	0.000	0.000	0.000	0.000
203	A	337	THR	0	-0.013	-0.004	38.728	0.001	0.001	0.000	0.000	0.000
204	A	338	PRO	0	0.112	0.025	38.478	-0.004	-0.004	0.000	0.000	0.000
205	A	339	PRO	0	0.022	0.010	37.836	-0.004	-0.004	0.000	0.000	0.000
206	A	340	LEU	0	0.021	0.023	33.109	-0.004	-0.004	0.000	0.000	0.000
207	A	341	LEU	0	0.042	0.020	33.613	-0.007	-0.007	0.000	0.000	0.000
208	A	342	VAL	0	-0.035	-0.023	33.242	-0.007	-0.007	0.000	0.000	0.000
209	A	343	LEU	0	-0.012	-0.009	31.294	-0.007	-0.007	0.000	0.000	0.000
210	A	344	LEU	0	0.015	0.003	29.223	-0.010	-0.010	0.000	0.000	0.000
211	A	345	ARG	1	0.836	0.880	28.251	0.078	0.078	0.000	0.000	0.000
212	A	346	ASN	0	-0.058	-0.016	28.075	-0.014	-0.014	0.000	0.000	0.000
213	A	347	MET	0	-0.050	-0.009	24.496	-0.010	-0.010	0.000	0.000	0.000
214	A	348	PHE	0	0.030	0.008	23.316	-0.019	-0.019	0.000	0.000	0.000
215	A	349	ASP	-1	-0.757	-0.866	20.207	-0.256	-0.256	0.000	0.000	0.000
216	A	350	SER	0	-0.033	-0.017	23.411	0.008	0.008	0.000	0.000	0.000
217	A	351	VAL	0	-0.011	-0.013	26.005	0.000	0.000	0.000	0.000	0.000
218	A	352	ILE	0	0.005	0.012	28.872	0.004	0.004	0.000	0.000	0.000
219	A	353	ASN	0	-0.035	-0.014	31.416	0.004	0.004	0.000	0.000	0.000
220	A	354	LEU	0	0.006	0.002	33.920	0.001	0.001	0.000	0.000	0.000
221	A	355	GLU	-1	-0.847	-0.921	36.869	-0.058	-0.058	0.000	0.000	0.000
222	A	356	PRO	0	-0.016	0.002	40.253	0.001	0.001	0.000	0.000	0.000
223	A	357	PHE	0	0.009	0.007	42.675	0.002	0.002	0.000	0.000	0.000
224	A	358	ASN	0	0.038	0.022	46.100	0.001	0.001	0.000	0.000	0.000
225	A	359	GLN	0	0.030	0.006	48.905	0.000	0.000	0.000	0.000	0.000
226	A	360	GLU	-1	-0.887	-0.946	52.038	-0.035	-0.035	0.000	0.000	0.000
227	A	361	MET	0	-0.010	0.004	48.689	0.001	0.001	0.000	0.000	0.000
228	A	362	THR	0	0.023	0.006	48.868	-0.001	-0.001	0.000	0.000	0.000
229	A	363	GLU	-1	-0.909	-0.957	50.683	-0.032	-0.032	0.000	0.000	0.000
230	A	364	PHE	0	-0.079	-0.045	52.564	0.001	0.001	0.000	0.000	0.000
231	A	365	LEU	0	0.005	0.002	47.896	0.001	0.001	0.000	0.000	0.000
232	A	366	GLU	-1	-0.941	-0.971	51.754	-0.037	-0.037	0.000	0.000	0.000
233	A	367	ARG	1	0.896	0.955	53.518	0.034	0.034	0.000	0.000	0.000
234	A	368	VAL	0	-0.046	-0.014	53.732	0.001	0.001	0.000	0.000	0.000
235	A	369	TYR	0	-0.029	-0.025	49.854	0.001	0.001	0.000	0.000	0.000
236	A	370	LYS	1	0.994	1.017	53.711	0.028	0.028	0.000	0.000	0.000
237	A	371	SER	0	-0.030	-0.026	56.043	0.000	0.000	0.000	0.000	0.000
238	A	372	GLN	0	-0.026	-0.021	51.471	-0.001	-0.001	0.000	0.000	0.000
239	A	373	PRO	0	0.140	0.066	50.323	-0.002	-0.002	0.000	0.000	0.000
240	A	374	GLY	0	-0.033	-0.009	46.907	-0.002	-0.002	0.000	0.000	0.000
241	A	375	LYS	1	0.854	0.909	45.730	0.040	0.040	0.000	0.000	0.000
242	A	376	ILE	0	0.000	0.026	46.742	-0.001	-0.001	0.000	0.000	0.000
243	A	377	GLN	0	0.011	0.005	42.179	0.001	0.001	0.000	0.000	0.000
244	A	378	HIS	0	0.033	-0.004	41.455	0.000	0.000	0.000	0.000	0.000
245	A	379	GLY	0	0.065	0.036	41.763	0.001	0.001	0.000	0.000	0.000
246	A	380	LEU	0	-0.033	0.007	40.604	-0.002	-0.002	0.000	0.000	0.000
247	A	381	VAL	0	-0.029	-0.020	33.939	-0.003	-0.003	0.000	0.000	0.000
248	A	382	HIS	0	-0.042	-0.025	36.497	-0.002	-0.002	0.000	0.000	0.000
249	A	383	ILE	0	0.029	0.011	31.117	-0.007	-0.007	0.000	0.000	0.000
250	A	384	LEU	0	-0.050	-0.037	32.328	0.006	0.006	0.000	0.000	0.000
251	A	385	LYS	1	0.860	0.939	26.522	0.143	0.143	0.000	0.000	0.000
252	A	386	LEU	0	0.018	0.005	26.948	-0.004	-0.004	0.000	0.000	0.000
253	A	387	PRO	0	0.063	0.037	21.537	-0.002	-0.002	0.000	0.000	0.000
254	A	388	VAL	0	-0.005	0.026	20.128	0.006	0.006	0.000	0.000	0.000
255	A	389	PHE	0	-0.035	-0.041	22.774	0.012	0.012	0.000	0.000	0.000
256	A	390	THR	0	0.029	0.013	26.468	0.009	0.009	0.000	0.000	0.000
257	A	391	ASP	-1	-0.895	-0.944	22.844	-0.179	-0.179	0.000	0.000	0.000
258	A	392	ARG	1	0.826	0.928	23.979	0.166	0.166	0.000	0.000	0.000
259	A	393	GLY	0	0.001	0.002	26.415	0.009	0.009	0.000	0.000	0.000
260	A	394	GLU	-1	-0.877	-0.926	29.266	-0.117	-0.117	0.000	0.000	0.000
261	A	395	MET	0	-0.011	0.008	31.517	-0.005	-0.005	0.000	0.000	0.000
262	A	396	ARG	1	0.884	0.919	29.531	0.124	0.124	0.000	0.000	0.000
263	A	397	VAL	0	-0.037	-0.018	33.123	0.000	0.000	0.000	0.000	0.000
264	A	398	LEU	0	0.004	0.005	35.453	0.004	0.004	0.000	0.000	0.000
265	A	399	LYS	1	0.926	0.954	37.174	0.069	0.069	0.000	0.000	0.000
266	A	400	SER	0	0.033	0.001	39.805	0.002	0.002	0.000	0.000	0.000
267	A	401	GLU	-1	-0.905	-0.941	38.884	-0.065	-0.065	0.000	0.000	0.000
268	A	402	TRP	0	-0.015	-0.003	35.445	-0.001	-0.001	0.000	0.000	0.000
269	A	403	ALA	0	0.010	0.011	38.862	0.002	0.002	0.000	0.000	0.000
270	A	404	PHE	0	-0.020	-0.001	36.851	-0.004	-0.004	0.000	0.000	0.000
271	A	405	LYS	1	0.901	0.955	38.379	0.062	0.062	0.000	0.000	0.000
272	A	406	ASN	0	-0.002	-0.004	38.009	-0.007	-0.007	0.000	0.000	0.000
273	A	407	GLY	0	0.053	0.020	38.832	0.005	0.005	0.000	0.000	0.000
274	A	408	ARG	1	0.897	0.934	40.025	0.044	0.044	0.000	0.000	0.000
275	A	409	LYS	1	0.877	0.936	37.317	0.050	0.050	0.000	0.000	0.000
276	A	410	LYS	1	0.931	0.974	35.272	0.063	0.063	0.000	0.000	0.000
277	A	411	PHE	0	0.013	0.022	33.117	0.003	0.003	0.000	0.000	0.000
278	A	412	GLU	-1	-0.928	-0.958	34.098	-0.072	-0.072	0.000	0.000	0.000
279	A	413	ILE	0	-0.048	-0.035	32.228	0.001	0.001	0.000	0.000	0.000
280	A	414	GLU	-1	-0.906	-0.957	35.983	-0.067	-0.067	0.000	0.000	0.000
281	A	415	GLN	0	-0.015	-0.011	38.610	0.001	0.001	0.000	0.000	0.000
282	A	416	TRP	0	-0.052	-0.023	40.650	0.003	0.003	0.000	0.000	0.000
283	A	417	NME	0	0.001	0.012	43.248	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:ACE )