FMO DATABASE

FMODB ID: 142YZ

Calculation Name: 3WSC-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WSC

Chain ID: A

ChEMBL ID:

UniProt ID: Q25C86

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:

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	253
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3291692.478495
FMO2-HF: Nuclear repulsion	3194453.639176
FMO2-HF: Total energy	-97238.839319
FMO2-MP2: Total energy	-97527.257133

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:24:ACE )

Summations of interaction energy for fragment #1(A:24: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.
-1.349	0.683	0.05	-0.985	-1.097	-0.006

Interaction energy analysis for fragmet #1(A:24:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.000

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	26	ALA	0	0.002	0.021	3.832	1.211	2.017	-0.006	-0.353	-0.447	0.000
4	A	27	PRO	0	0.064	0.007	6.643	-0.045	-0.045	0.000	0.000	0.000	0.000
5	A	28	LEU	0	0.000	-0.002	10.091	0.040	0.040	0.000	0.000	0.000	0.000
6	A	29	ASP	-1	-0.906	-0.955	7.362	-1.258	-1.258	0.000	0.000	0.000	0.000
7	A	30	LEU	0	0.002	-0.003	8.974	0.032	0.032	0.000	0.000	0.000	0.000
8	A	31	VAL	0	-0.019	-0.002	12.094	0.086	0.086	0.000	0.000	0.000	0.000
9	A	32	GLN	0	0.008	-0.001	15.047	0.058	0.058	0.000	0.000	0.000	0.000
10	A	33	PRO	0	0.058	0.032	12.887	0.042	0.042	0.000	0.000	0.000	0.000
11	A	34	ILE	0	0.016	0.025	15.634	0.044	0.044	0.000	0.000	0.000	0.000
12	A	35	SER	0	-0.065	-0.037	17.961	0.045	0.045	0.000	0.000	0.000	0.000
13	A	36	ASP	-1	-0.867	-0.940	19.395	-0.223	-0.223	0.000	0.000	0.000	0.000
14	A	37	TYR	0	-0.028	-0.017	19.603	0.019	0.019	0.000	0.000	0.000	0.000
15	A	38	LYS	1	0.839	0.899	21.486	0.138	0.138	0.000	0.000	0.000	0.000
16	A	39	ILE	0	0.003	0.023	24.048	0.019	0.019	0.000	0.000	0.000	0.000
17	A	40	TYR	0	0.070	0.032	24.118	0.012	0.012	0.000	0.000	0.000	0.000
18	A	41	VAL	0	0.018	0.019	24.645	0.013	0.013	0.000	0.000	0.000	0.000
19	A	42	SER	0	-0.056	-0.049	27.255	0.014	0.014	0.000	0.000	0.000	0.000
20	A	43	GLU	-1	-0.933	-0.962	29.189	-0.110	-0.110	0.000	0.000	0.000	0.000
21	A	44	ASN	0	-0.031	-0.041	28.517	0.014	0.014	0.000	0.000	0.000	0.000
22	A	45	LEU	0	0.025	0.024	30.548	0.008	0.008	0.000	0.000	0.000	0.000
23	A	46	GLN	0	-0.050	-0.026	33.296	0.002	0.002	0.000	0.000	0.000	0.000
24	A	47	THR	0	-0.061	-0.033	34.420	0.006	0.006	0.000	0.000	0.000	0.000
25	A	48	LEU	0	0.082	0.054	34.635	0.004	0.004	0.000	0.000	0.000	0.000
26	A	49	VAL	0	-0.034	0.027	37.030	0.006	0.006	0.000	0.000	0.000	0.000
27	A	50	ARG	1	0.845	0.919	37.311	0.071	0.071	0.000	0.000	0.000	0.000
28	A	51	ASP	-1	-0.815	-0.903	39.313	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	52	THR	0	0.031	-0.031	39.862	0.003	0.003	0.000	0.000	0.000	0.000
30	A	53	ARG	1	0.913	0.977	42.473	0.050	0.050	0.000	0.000	0.000	0.000
31	A	54	GLU	-1	-0.963	-0.979	44.981	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	55	PHE	0	0.012	0.007	44.453	0.003	0.003	0.000	0.000	0.000	0.000
33	A	56	THR	0	0.001	-0.043	45.301	0.003	0.003	0.000	0.000	0.000	0.000
34	A	57	ASN	0	-0.043	-0.029	47.853	0.003	0.003	0.000	0.000	0.000	0.000
35	A	58	ALA	0	-0.019	0.001	49.964	0.002	0.002	0.000	0.000	0.000	0.000
36	A	59	VAL	0	0.018	0.010	48.663	0.002	0.002	0.000	0.000	0.000	0.000
37	A	60	LYS	1	0.873	0.939	50.634	0.034	0.034	0.000	0.000	0.000	0.000
38	A	61	ALA	0	-0.055	-0.014	53.814	0.001	0.001	0.000	0.000	0.000	0.000
39	A	62	GLY	0	-0.019	-0.004	55.180	0.001	0.001	0.000	0.000	0.000	0.000
40	A	63	ASP	-1	-0.916	-0.957	54.169	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	64	VAL	0	0.013	-0.007	53.337	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	65	ALA	0	-0.005	-0.005	52.266	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	66	LYS	1	0.951	0.978	50.205	0.034	0.034	0.000	0.000	0.000	0.000
44	A	67	ALA	0	0.034	0.013	48.849	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	68	LYS	1	0.924	0.966	47.398	0.027	0.027	0.000	0.000	0.000	0.000
46	A	69	LYS	1	0.920	0.967	46.796	0.037	0.037	0.000	0.000	0.000	0.000
47	A	70	LEU	0	-0.008	-0.001	44.639	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	71	PHE	0	-0.012	0.020	42.029	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	72	ALA	0	0.084	0.034	39.812	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	73	SER	0	-0.005	-0.011	38.680	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	74	THR	0	-0.034	-0.036	38.590	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	75	ARG	1	0.754	0.847	37.088	0.047	0.047	0.000	0.000	0.000	0.000
53	A	76	MET	0	0.018	0.025	32.893	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	77	SER	0	-0.021	-0.031	32.602	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	78	TYR	0	-0.087	-0.111	31.590	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	79	GLU	-1	-0.743	-0.879	31.255	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	80	ARG	1	0.775	0.913	28.601	0.093	0.093	0.000	0.000	0.000	0.000
58	A	81	ILE	0	-0.095	-0.056	26.783	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	82	GLU	-1	-0.798	-0.913	27.198	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	83	PRO	0	-0.045	-0.004	22.378	0.001	0.001	0.000	0.000	0.000	0.000
61	A	84	ILE	0	-0.062	-0.030	22.274	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	85	ALA	0	0.119	0.050	24.687	0.004	0.004	0.000	0.000	0.000	0.000
63	A	86	GLU	-1	-0.837	-0.903	23.934	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	87	LEU	0	-0.098	-0.055	23.075	0.005	0.005	0.000	0.000	0.000	0.000
65	A	88	PHE	0	-0.077	-0.052	27.349	0.002	0.002	0.000	0.000	0.000	0.000
66	A	89	SER	0	0.091	0.055	30.879	0.002	0.002	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.905	-0.946	32.317	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	91	LEU	0	-0.066	-0.047	34.343	0.001	0.001	0.000	0.000	0.000	0.000
69	A	92	ASP	-1	-0.770	-0.833	32.357	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	93	ALA	0	0.030	0.039	34.735	0.002	0.002	0.000	0.000	0.000	0.000
71	A	94	SER	0	-0.142	-0.123	37.533	0.003	0.003	0.000	0.000	0.000	0.000
72	A	95	ILE	0	-0.059	-0.050	36.204	0.001	0.001	0.000	0.000	0.000	0.000
73	A	96	ASP	-1	-0.788	-0.893	35.762	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	97	SER	0	0.046	0.070	38.208	0.002	0.002	0.000	0.000	0.000	0.000
75	A	98	ARG	1	0.851	0.874	37.706	0.033	0.033	0.000	0.000	0.000	0.000
76	A	99	ALA	0	-0.028	-0.025	41.670	0.001	0.001	0.000	0.000	0.000	0.000
77	A	100	ASP	-1	-0.949	-0.956	41.568	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	101	ASP	-1	-0.785	-0.872	39.269	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	102	HIS	0	-0.061	-0.030	41.977	0.002	0.002	0.000	0.000	0.000	0.000
80	A	103	GLU	-1	-0.932	-0.966	45.286	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	104	LYS	1	0.840	0.910	48.168	0.015	0.015	0.000	0.000	0.000	0.000
82	A	105	ALA	0	-0.002	0.006	47.816	0.000	0.000	0.000	0.000	0.000	0.000
83	A	106	GLU	-1	-0.780	-0.872	48.626	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	107	LYS	1	0.843	0.915	49.911	0.015	0.015	0.000	0.000	0.000	0.000
85	A	108	ASP	-1	-0.816	-0.905	48.332	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	109	PRO	0	-0.060	-0.047	49.609	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	110	ALA	0	-0.008	0.011	45.752	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	111	PHE	0	-0.031	0.012	43.469	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	112	PHE	0	-0.048	-0.047	44.130	0.000	0.000	0.000	0.000	0.000	0.000
90	A	113	GLY	0	0.090	0.049	42.194	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	114	PHE	0	0.005	-0.022	38.198	0.002	0.002	0.000	0.000	0.000	0.000
92	A	115	HIS	1	0.863	0.927	38.428	0.043	0.043	0.000	0.000	0.000	0.000
93	A	116	ARG	1	0.921	0.994	43.804	0.027	0.027	0.000	0.000	0.000	0.000
94	A	117	ILE	0	-0.047	-0.042	45.830	0.002	0.002	0.000	0.000	0.000	0.000
95	A	118	GLU	-1	-0.738	-0.845	43.762	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	119	TYR	0	0.019	0.019	46.919	0.001	0.001	0.000	0.000	0.000	0.000
97	A	120	GLY	0	-0.030	-0.017	49.452	0.001	0.001	0.000	0.000	0.000	0.000
98	A	121	LEU	0	-0.014	-0.013	48.073	0.001	0.001	0.000	0.000	0.000	0.000
99	A	122	PHE	0	-0.026	-0.022	46.654	0.001	0.001	0.000	0.000	0.000	0.000
100	A	123	ALA	0	-0.006	0.013	50.969	0.001	0.001	0.000	0.000	0.000	0.000
101	A	124	GLN	0	-0.046	-0.014	52.669	0.001	0.001	0.000	0.000	0.000	0.000
102	A	125	ASN	0	-0.051	-0.003	54.356	0.000	0.000	0.000	0.000	0.000	0.000
103	A	126	SER	0	-0.040	-0.036	55.081	0.001	0.001	0.000	0.000	0.000	0.000
104	A	127	ALA	0	0.068	0.034	54.175	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	128	LYS	1	0.934	0.955	55.199	0.019	0.019	0.000	0.000	0.000	0.000
106	A	129	GLY	0	-0.009	-0.008	55.963	0.000	0.000	0.000	0.000	0.000	0.000
107	A	130	LEU	0	0.018	0.016	50.668	0.000	0.000	0.000	0.000	0.000	0.000
108	A	131	ALA	0	0.009	0.008	51.127	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	132	PRO	0	0.041	0.022	51.483	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	133	VAL	0	0.011	0.003	47.128	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	134	ALA	0	-0.004	-0.003	46.990	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	135	ASP	-1	-0.913	-0.966	46.850	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	136	LYS	1	0.846	0.932	43.375	0.032	0.032	0.000	0.000	0.000	0.000
114	A	137	LEU	0	0.033	0.035	40.900	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	138	MET	0	-0.047	-0.009	41.873	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	139	ALA	0	-0.025	-0.016	42.160	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	140	ASP	-1	-0.733	-0.827	39.496	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	141	VAL	0	0.034	0.024	37.473	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	142	LEU	0	-0.080	-0.050	37.263	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	143	GLU	-1	-0.949	-0.987	37.564	-0.050	-0.050	0.000	0.000	0.000	0.000
121	A	144	LEU	0	0.034	0.032	31.921	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	145	GLN	0	-0.019	-0.018	33.108	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	146	LYS	1	0.875	0.938	33.286	0.042	0.042	0.000	0.000	0.000	0.000
124	A	147	ARG	1	0.918	0.958	30.721	0.054	0.054	0.000	0.000	0.000	0.000
125	A	148	ILE	0	0.052	0.032	27.691	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	149	ARG	1	0.976	0.987	28.485	0.064	0.064	0.000	0.000	0.000	0.000
127	A	150	GLY	0	-0.057	-0.015	29.477	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	151	LEU	0	0.004	0.019	26.193	0.003	0.003	0.000	0.000	0.000	0.000
129	A	152	THR	0	-0.010	0.004	21.230	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	153	PHE	0	0.019	0.003	20.426	0.009	0.009	0.000	0.000	0.000	0.000
131	A	154	PRO	0	0.022	0.012	18.058	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	155	PRO	0	0.067	0.026	13.430	0.008	0.008	0.000	0.000	0.000	0.000
133	A	156	GLU	-1	-0.869	-0.950	14.744	-0.167	-0.167	0.000	0.000	0.000	0.000
134	A	157	LYS	1	0.827	0.905	15.770	0.092	0.092	0.000	0.000	0.000	0.000
135	A	158	VAL	0	-0.012	0.006	17.476	0.008	0.008	0.000	0.000	0.000	0.000
136	A	159	VAL	0	0.000	0.002	13.509	0.007	0.007	0.000	0.000	0.000	0.000
137	A	160	GLY	0	-0.015	-0.013	16.697	0.017	0.017	0.000	0.000	0.000	0.000
138	A	161	GLY	0	0.047	0.024	18.201	0.017	0.017	0.000	0.000	0.000	0.000
139	A	162	ALA	0	0.015	0.004	19.479	0.010	0.010	0.000	0.000	0.000	0.000
140	A	163	ALA	0	-0.033	-0.022	18.773	0.009	0.009	0.000	0.000	0.000	0.000
141	A	164	VAL	0	0.012	0.010	20.861	0.012	0.012	0.000	0.000	0.000	0.000
142	A	165	LEU	0	0.049	0.046	23.895	0.005	0.005	0.000	0.000	0.000	0.000
143	A	166	MET	0	-0.084	-0.041	22.675	0.005	0.005	0.000	0.000	0.000	0.000
144	A	167	GLU	-1	-0.825	-0.902	24.980	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	168	GLU	-1	-0.875	-0.933	26.679	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	169	VAL	0	-0.016	0.036	28.778	0.005	0.005	0.000	0.000	0.000	0.000
147	A	170	ALA	0	-0.052	-0.031	28.853	0.004	0.004	0.000	0.000	0.000	0.000
148	A	171	ALA	0	-0.048	-0.035	30.437	0.005	0.005	0.000	0.000	0.000	0.000
149	A	172	THR	0	-0.118	-0.096	32.108	0.003	0.003	0.000	0.000	0.000	0.000
150	A	173	LYS	1	0.998	1.005	31.759	0.061	0.061	0.000	0.000	0.000	0.000
151	A	174	ILE	0	-0.005	0.027	33.551	0.001	0.001	0.000	0.000	0.000	0.000
152	A	175	SER	0	-0.095	-0.044	35.861	0.001	0.001	0.000	0.000	0.000	0.000
153	A	176	GLY	0	-0.013	-0.010	38.494	0.002	0.002	0.000	0.000	0.000	0.000
154	A	177	GLU	-1	-0.898	-0.936	36.325	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	178	GLU	-1	-0.793	-0.880	36.295	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	179	ASP	-1	-0.860	-0.933	38.888	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	180	ARG	1	0.910	0.948	41.784	0.026	0.026	0.000	0.000	0.000	0.000
158	A	181	TYR	0	-0.104	-0.096	44.674	0.002	0.002	0.000	0.000	0.000	0.000
159	A	182	SER	0	-0.104	-0.066	43.970	0.000	0.000	0.000	0.000	0.000	0.000
160	A	183	HIS	0	-0.022	-0.002	43.126	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	184	THR	0	-0.051	-0.044	40.986	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	185	ASP	-1	-0.660	-0.849	37.583	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	186	LEU	0	-0.057	-0.030	36.183	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	187	TRP	0	-0.058	-0.031	35.286	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	188	ASP	-1	-0.752	-0.856	34.410	-0.059	-0.059	0.000	0.000	0.000	0.000
166	A	189	PHE	0	-0.014	-0.007	31.742	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	190	GLN	0	-0.050	-0.029	30.394	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	191	ALA	0	-0.006	0.001	30.013	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	192	ASN	0	0.024	-0.005	28.120	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	193	PHE	0	-0.002	-0.015	25.960	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	194	GLU	-1	-0.858	-0.942	25.003	-0.108	-0.108	0.000	0.000	0.000	0.000
172	A	195	GLY	0	0.012	0.019	24.840	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	196	ALA	0	0.011	-0.001	21.759	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	197	LYS	1	0.856	0.924	20.407	0.163	0.163	0.000	0.000	0.000	0.000
175	A	198	LYS	1	0.954	0.990	20.478	0.167	0.167	0.000	0.000	0.000	0.000
176	A	199	ILE	0	-0.005	-0.004	16.696	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	200	VAL	0	0.003	0.002	16.159	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	201	ASP	-1	-0.899	-0.945	15.859	-0.265	-0.265	0.000	0.000	0.000	0.000
179	A	202	LEU	0	-0.073	-0.034	16.716	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	203	PHE	0	0.025	0.005	11.501	-0.059	-0.059	0.000	0.000	0.000	0.000
181	A	204	ARG	1	0.894	0.966	11.400	0.128	0.128	0.000	0.000	0.000	0.000
182	A	205	PRO	0	-0.051	-0.035	11.566	-0.071	-0.071	0.000	0.000	0.000	0.000
183	A	206	LEU	0	-0.016	-0.011	7.656	-0.102	-0.102	0.000	0.000	0.000	0.000
184	A	207	VAL	0	0.038	0.025	6.857	-0.397	-0.397	0.000	0.000	0.000	0.000
185	A	208	VAL	0	-0.069	-0.036	8.038	0.056	0.056	0.000	0.000	0.000	0.000
186	A	209	LYS	1	0.879	0.947	5.789	1.674	1.674	0.000	0.000	0.000	0.000
187	A	210	ASP	-1	-0.851	-0.914	3.177	-2.398	-1.172	0.056	-0.632	-0.650	-0.006
188	A	211	ASN	0	-0.064	-0.037	6.270	0.439	0.439	0.000	0.000	0.000	0.000
189	A	212	ARG	1	0.986	0.993	9.007	0.298	0.298	0.000	0.000	0.000	0.000
190	A	213	ALA	0	0.016	0.002	11.966	0.021	0.021	0.000	0.000	0.000	0.000
191	A	214	PHE	0	-0.007	-0.008	11.679	0.025	0.025	0.000	0.000	0.000	0.000
192	A	215	ALA	0	0.039	0.013	12.230	0.007	0.007	0.000	0.000	0.000	0.000
193	A	216	ASP	-1	-0.833	-0.925	14.036	-0.183	-0.183	0.000	0.000	0.000	0.000
194	A	217	LYS	1	0.763	0.894	16.699	0.101	0.101	0.000	0.000	0.000	0.000
195	A	218	VAL	0	0.021	0.015	15.361	0.014	0.014	0.000	0.000	0.000	0.000
196	A	219	ASP	-1	-0.862	-0.935	18.268	-0.210	-0.210	0.000	0.000	0.000	0.000
197	A	220	ALA	0	0.014	0.015	20.218	0.016	0.016	0.000	0.000	0.000	0.000
198	A	221	ASN	0	0.006	0.005	20.716	0.012	0.012	0.000	0.000	0.000	0.000
199	A	222	PHE	0	0.091	0.025	19.712	0.009	0.009	0.000	0.000	0.000	0.000
200	A	223	ASP	-1	-0.912	-0.940	23.992	-0.110	-0.110	0.000	0.000	0.000	0.000
201	A	224	THR	0	-0.104	-0.058	26.070	0.013	0.013	0.000	0.000	0.000	0.000
202	A	225	VAL	0	0.017	0.037	26.433	0.009	0.009	0.000	0.000	0.000	0.000
203	A	226	PHE	0	0.031	0.011	25.173	0.007	0.007	0.000	0.000	0.000	0.000
204	A	227	LYS	1	0.930	0.971	29.932	0.061	0.061	0.000	0.000	0.000	0.000
205	A	228	THR	0	-0.083	-0.071	31.239	0.008	0.008	0.000	0.000	0.000	0.000
206	A	229	LEU	0	0.075	0.030	32.063	0.005	0.005	0.000	0.000	0.000	0.000
207	A	230	ALA	0	-0.051	-0.014	34.280	0.003	0.003	0.000	0.000	0.000	0.000
208	A	231	LYS	1	0.845	0.927	36.147	0.041	0.041	0.000	0.000	0.000	0.000
209	A	232	TYR	0	0.032	0.027	36.414	0.003	0.003	0.000	0.000	0.000	0.000
210	A	233	ARG	1	0.905	0.968	35.148	0.060	0.060	0.000	0.000	0.000	0.000
211	A	234	THR	0	-0.015	-0.012	40.864	0.002	0.002	0.000	0.000	0.000	0.000
212	A	235	ALA	0	-0.022	-0.023	44.185	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	236	ASP	-1	-0.931	-0.963	46.204	-0.039	-0.039	0.000	0.000	0.000	0.000
214	A	237	GLY	0	0.000	0.006	42.189	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	238	GLY	0	0.003	0.015	41.011	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	239	PHE	0	-0.014	-0.019	35.420	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	240	GLU	-1	-0.952	-0.980	41.441	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	241	LEU	0	0.002	0.001	42.266	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	242	TYR	0	0.040	-0.020	37.280	0.000	0.000	0.000	0.000	0.000	0.000
220	A	243	GLY	0	-0.025	-0.017	42.330	0.001	0.001	0.000	0.000	0.000	0.000
221	A	244	LYS	1	0.871	0.936	44.351	0.028	0.028	0.000	0.000	0.000	0.000
222	A	245	LEU	0	0.022	0.033	37.658	0.001	0.001	0.000	0.000	0.000	0.000
223	A	246	SER	0	-0.017	0.000	42.201	0.002	0.002	0.000	0.000	0.000	0.000
224	A	247	GLU	-1	-0.866	-0.946	41.192	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	248	ARG	1	0.912	0.944	39.863	0.018	0.018	0.000	0.000	0.000	0.000
226	A	249	ASP	-1	-0.857	-0.938	38.216	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	250	ARG	1	0.896	0.960	36.523	0.026	0.026	0.000	0.000	0.000	0.000
228	A	251	LYS	1	0.968	0.982	35.269	0.016	0.016	0.000	0.000	0.000	0.000
229	A	252	VAL	0	-0.062	-0.027	33.530	0.000	0.000	0.000	0.000	0.000	0.000
230	A	253	LEU	0	-0.033	-0.013	31.397	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	254	ALA	0	0.070	0.032	30.629	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	255	GLY	0	0.024	0.022	29.306	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	256	ARG	1	0.857	0.909	27.454	0.043	0.043	0.000	0.000	0.000	0.000
234	A	257	VAL	0	0.017	0.011	26.007	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	258	ASN	0	-0.020	-0.035	25.046	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	259	THR	0	-0.046	-0.011	21.823	0.000	0.000	0.000	0.000	0.000	0.000
237	A	260	LEU	0	-0.019	-0.001	20.979	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	261	ALA	0	0.043	0.032	20.147	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	262	GLU	-1	-0.921	-0.970	19.350	-0.044	-0.044	0.000	0.000	0.000	0.000
240	A	263	ASP	-1	-0.862	-0.942	16.711	-0.113	-0.113	0.000	0.000	0.000	0.000
241	A	264	LEU	0	-0.009	-0.012	15.238	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	265	SER	0	-0.003	0.003	15.089	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	266	LYS	1	0.935	0.971	12.322	0.029	0.029	0.000	0.000	0.000	0.000
244	A	267	MET	0	-0.036	-0.030	11.191	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	268	ARG	1	0.906	0.951	10.226	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	269	GLY	0	0.071	0.038	10.111	-0.041	-0.041	0.000	0.000	0.000	0.000
247	A	270	LEU	0	-0.104	-0.051	6.811	0.077	0.077	0.000	0.000	0.000	0.000
248	A	271	LEU	0	-0.057	-0.017	5.437	-0.397	-0.397	0.000	0.000	0.000	0.000
249	A	272	GLY	0	-0.004	0.008	6.434	-0.085	-0.085	0.000	0.000	0.000	0.000
250	A	273	LEU	0	-0.045	-0.020	7.035	0.095	0.095	0.000	0.000	0.000	0.000
251	A	274	ASP	-1	-0.877	-0.942	10.307	0.019	0.019	0.000	0.000	0.000	0.000
252	A	275	LEU	0	-0.091	-0.042	9.244	0.051	0.051	0.000	0.000	0.000	0.000
253	A	276	NME	0	0.005	0.015	12.517	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ACE )