FMO DATABASE

FMODB ID: YQK32

Calculation Name: 2IXO-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IXO

Chain ID: A

ChEMBL ID:

UniProt ID: P40454

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	320
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5161073.668258
FMO2-HF: Nuclear repulsion	5032692.878508
FMO2-HF: Total energy	-128380.78975
FMO2-MP2: Total energy	-128755.698297

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
1.908	2.807	0	-0.374	-0.521	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.026

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	3	LEU	0	-0.028	-0.022	3.867	1.129	1.782	-0.005	-0.301	-0.347
4	A	4	ASP	-1	-0.892	-0.953	7.059	-0.832	-0.832	0.000	0.000	0.000
5	A	5	ARG	1	0.954	0.996	6.050	1.599	1.599	0.000	0.000	0.000
6	A	6	VAL	0	-0.004	0.005	5.406	-0.373	-0.373	0.000	0.000	0.000
7	A	7	ASP	-1	-0.939	-0.967	3.777	-0.010	0.095	0.002	-0.030	-0.076
8	A	8	TRP	0	0.015	0.018	5.786	0.239	0.239	0.000	0.000	0.000
9	A	9	PRO	0	0.002	-0.015	9.552	-0.059	-0.059	0.000	0.000	0.000
10	A	10	HIS	0	-0.043	-0.030	7.305	-0.052	-0.052	0.000	0.000	0.000
11	A	11	ALA	0	-0.065	-0.013	7.510	0.099	0.099	0.000	0.000	0.000
12	A	12	THR	0	0.016	0.002	8.945	-0.063	-0.063	0.000	0.000	0.000
13	A	13	PHE	0	-0.008	0.002	10.936	0.043	0.043	0.000	0.000	0.000
14	A	14	SER	0	-0.038	-0.022	13.970	-0.016	-0.016	0.000	0.000	0.000
15	A	15	THR	0	0.021	-0.011	16.613	0.000	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.005	0.017	17.084	0.018	0.018	0.000	0.000	0.000
17	A	17	VAL	0	0.019	0.013	18.187	-0.020	-0.020	0.000	0.000	0.000
18	A	18	LYS	1	0.882	0.961	18.987	-0.073	-0.073	0.000	0.000	0.000
19	A	19	ARG	1	0.923	0.966	15.929	-0.236	-0.236	0.000	0.000	0.000
20	A	20	ILE	0	0.061	0.025	17.851	-0.002	-0.002	0.000	0.000	0.000
21	A	21	PHE	0	-0.117	-0.070	21.259	-0.011	-0.011	0.000	0.000	0.000
22	A	22	ASP	-1	-0.795	-0.914	24.167	0.079	0.079	0.000	0.000	0.000
23	A	23	THR	0	0.039	0.018	24.185	0.000	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.010	-0.002	20.332	-0.012	-0.012	0.000	0.000	0.000
25	A	25	THR	0	0.071	0.054	19.982	0.008	0.008	0.000	0.000	0.000
26	A	26	THR	0	-0.050	-0.035	19.201	0.006	0.006	0.000	0.000	0.000
27	A	27	LEU	0	-0.017	-0.023	19.390	-0.009	-0.009	0.000	0.000	0.000
28	A	28	ASP	-1	-0.806	-0.889	16.148	0.147	0.147	0.000	0.000	0.000
29	A	29	PHE	0	0.007	-0.010	14.549	0.013	0.013	0.000	0.000	0.000
30	A	30	GLN	0	-0.112	-0.075	14.586	-0.025	-0.025	0.000	0.000	0.000
31	A	31	SER	0	-0.096	-0.044	12.846	-0.024	-0.024	0.000	0.000	0.000
32	A	32	SER	0	0.039	0.030	10.383	0.042	0.042	0.000	0.000	0.000
33	A	33	LEU	0	0.015	-0.006	3.883	-0.174	-0.080	0.003	-0.030	-0.066
34	A	34	ALA	0	0.008	0.010	7.615	-0.144	-0.144	0.000	0.000	0.000
35	A	35	ILE	0	0.012	0.014	10.660	-0.085	-0.085	0.000	0.000	0.000
36	A	36	HIS	0	0.017	-0.006	8.866	-0.096	-0.096	0.000	0.000	0.000
37	A	37	ARG	1	0.873	0.945	4.461	0.083	0.120	0.000	-0.010	-0.026
38	A	38	ILE	0	0.026	0.025	10.269	-0.027	-0.027	0.000	0.000	0.000
39	A	39	LYS	1	0.916	0.957	13.584	0.055	0.055	0.000	0.000	0.000
40	A	40	TYR	0	-0.004	0.001	11.381	-0.008	-0.008	0.000	0.000	0.000
41	A	41	HIS	0	0.017	-0.002	11.066	0.005	0.005	0.000	0.000	0.000
42	A	42	LEU	0	0.031	0.040	15.467	0.019	0.019	0.000	0.000	0.000
43	A	43	HIS	0	-0.046	-0.017	16.801	0.014	0.014	0.000	0.000	0.000
44	A	44	LYS	1	0.918	0.986	15.370	0.291	0.291	0.000	0.000	0.000
45	A	45	TYR	0	-0.006	-0.027	16.980	0.020	0.020	0.000	0.000	0.000
46	A	46	THR	0	-0.006	-0.024	21.059	0.018	0.018	0.000	0.000	0.000
47	A	47	THR	0	-0.007	-0.003	21.198	0.012	0.012	0.000	0.000	0.000
48	A	48	LEU	0	-0.011	-0.001	20.246	0.006	0.006	0.000	0.000	0.000
49	A	49	ILE	0	-0.019	-0.007	23.738	0.010	0.010	0.000	0.000	0.000
50	A	50	SER	0	-0.066	-0.029	26.411	0.009	0.009	0.000	0.000	0.000
51	A	51	HIS	0	-0.050	-0.026	24.337	0.003	0.003	0.000	0.000	0.000
52	A	52	CYS	0	-0.063	-0.029	29.329	0.003	0.003	0.000	0.000	0.000
53	A	53	SER	0	0.022	0.008	31.112	0.002	0.002	0.000	0.000	0.000
54	A	54	ASP	-1	-0.976	-0.992	34.072	-0.045	-0.045	0.000	0.000	0.000
55	A	55	PRO	0	-0.052	-0.008	32.637	-0.002	-0.002	0.000	0.000	0.000
56	A	56	ASP	-1	-0.850	-0.924	34.556	-0.041	-0.041	0.000	0.000	0.000
57	A	57	PRO	0	-0.032	-0.019	36.112	-0.001	-0.001	0.000	0.000	0.000
58	A	58	HIS	0	-0.013	-0.012	38.015	0.003	0.003	0.000	0.000	0.000
59	A	59	ALA	0	-0.030	0.001	34.177	0.001	0.001	0.000	0.000	0.000
60	A	60	THR	0	-0.021	-0.012	35.065	0.002	0.002	0.000	0.000	0.000
61	A	61	ALA	0	-0.035	-0.027	31.763	0.000	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.010	0.015	26.884	-0.003	-0.003	0.000	0.000	0.000
63	A	63	SER	0	-0.036	-0.019	28.964	0.003	0.003	0.000	0.000	0.000
64	A	64	ILE	0	-0.019	0.000	22.291	-0.001	-0.001	0.000	0.000	0.000
65	A	65	ALA	0	0.024	0.004	24.694	0.005	0.005	0.000	0.000	0.000
66	A	66	MET	0	0.053	0.021	20.467	0.011	0.011	0.000	0.000	0.000
67	A	67	VAL	0	0.015	0.019	23.263	0.004	0.004	0.000	0.000	0.000
68	A	68	ASN	0	0.027	0.006	24.982	0.009	0.009	0.000	0.000	0.000
69	A	69	GLY	0	0.001	-0.003	25.828	0.006	0.006	0.000	0.000	0.000
70	A	70	LEU	0	0.027	-0.001	22.198	0.007	0.007	0.000	0.000	0.000
71	A	71	MET	0	-0.010	0.000	25.611	0.005	0.005	0.000	0.000	0.000
72	A	72	GLY	0	0.050	0.040	29.001	0.005	0.005	0.000	0.000	0.000
73	A	73	VAL	0	-0.033	-0.011	26.190	0.005	0.005	0.000	0.000	0.000
74	A	74	LEU	0	-0.018	-0.017	26.807	0.004	0.004	0.000	0.000	0.000
75	A	75	ASP	-1	-0.863	-0.949	30.022	-0.022	-0.022	0.000	0.000	0.000
76	A	76	LYS	1	0.899	0.944	31.547	0.013	0.013	0.000	0.000	0.000
77	A	77	LEU	0	-0.011	-0.001	28.487	0.003	0.003	0.000	0.000	0.000
78	A	78	ALA	0	-0.026	-0.008	33.064	0.002	0.002	0.000	0.000	0.000
79	A	79	HIS	0	0.052	0.009	35.630	0.002	0.002	0.000	0.000	0.000
80	A	80	LEU	0	0.043	0.044	34.024	0.002	0.002	0.000	0.000	0.000
81	A	81	ILE	0	-0.061	-0.012	36.027	0.002	0.002	0.000	0.000	0.000
82	A	82	ASP	-1	-0.931	-0.953	39.422	-0.005	-0.005	0.000	0.000	0.000
83	A	83	GLU	-1	-0.874	-0.934	40.296	0.001	0.001	0.000	0.000	0.000
84	A	84	THR	0	-0.142	-0.093	39.705	0.003	0.003	0.000	0.000	0.000
85	A	85	PRO	0	0.046	0.073	42.161	0.000	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.018	-0.008	44.525	0.001	0.001	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.054	44.842	0.000	0.000	0.000	0.000	0.000
88	A	88	NME	0	0.006	0.121	47.516	-0.001	-0.001	0.000	0.000	0.000
89	A	88	ACE	0	0.003	-0.017	51.110	0.000	0.000	0.000	0.000	0.000
90	A	88	PRO	0	0.020	-0.057	49.202	0.000	0.000	0.000	0.000	0.000
91	A	89	GLY	0	0.026	0.016	47.255	0.001	0.001	0.000	0.000	0.000
92	A	90	PRO	0	-0.030	0.004	46.819	0.000	0.000	0.000	0.000	0.000
93	A	91	ARG	1	0.925	0.937	47.260	-0.006	-0.006	0.000	0.000	0.000
94	A	92	ARG	1	0.938	0.970	44.559	-0.008	-0.008	0.000	0.000	0.000
95	A	93	TYR	0	0.041	0.012	42.593	0.001	0.001	0.000	0.000	0.000
96	A	94	GLY	0	0.087	0.077	40.191	-0.001	-0.001	0.000	0.000	0.000
97	A	95	ASN	0	-0.046	-0.025	41.173	0.001	0.001	0.000	0.000	0.000
98	A	96	LEU	0	0.045	-0.003	41.003	0.001	0.001	0.000	0.000	0.000
99	A	97	ALA	0	-0.014	0.006	41.397	0.001	0.001	0.000	0.000	0.000
100	A	98	CYS	0	0.030	0.029	36.686	0.000	0.000	0.000	0.000	0.000
101	A	99	ARG	1	0.873	0.911	36.860	-0.018	-0.018	0.000	0.000	0.000
102	A	100	GLH	0	-0.017	-0.005	36.996	0.001	0.001	0.000	0.000	0.000
103	A	101	TRP	0	0.000	0.012	31.707	0.002	0.002	0.000	0.000	0.000
104	A	102	HIS	0	0.064	0.001	30.493	0.001	0.001	0.000	0.000	0.000
105	A	103	HIS	0	-0.043	0.017	32.607	0.004	0.004	0.000	0.000	0.000
106	A	104	LYS	1	0.857	0.897	34.340	-0.006	-0.006	0.000	0.000	0.000
107	A	105	LEU	0	-0.044	-0.020	28.855	0.000	0.000	0.000	0.000	0.000
108	A	106	ASP	-1	-0.930	-0.982	28.811	0.030	0.030	0.000	0.000	0.000
109	A	107	GLU	-1	-0.990	-0.982	29.959	0.024	0.024	0.000	0.000	0.000
110	A	108	ARG	1	0.936	0.961	31.550	-0.007	-0.007	0.000	0.000	0.000
111	A	109	LEU	0	0.005	0.014	25.192	-0.002	-0.002	0.000	0.000	0.000
112	A	110	PRO	0	0.001	-0.008	25.522	-0.002	-0.002	0.000	0.000	0.000
113	A	111	GLN	0	-0.020	0.002	26.345	0.002	0.002	0.000	0.000	0.000
114	A	112	TRP	0	-0.007	-0.019	28.418	-0.003	-0.003	0.000	0.000	0.000
115	A	113	LEU	0	0.013	-0.001	21.890	-0.006	-0.006	0.000	0.000	0.000
116	A	114	GLN	0	-0.001	0.005	23.625	-0.005	-0.005	0.000	0.000	0.000
117	A	115	GLU	-1	-0.964	-0.975	25.365	-0.006	-0.006	0.000	0.000	0.000
118	A	116	MET	0	-0.100	-0.041	21.808	-0.006	-0.006	0.000	0.000	0.000
119	A	117	LEU	0	-0.024	-0.006	18.984	-0.009	-0.009	0.000	0.000	0.000
120	A	118	PRO	0	0.044	0.032	20.461	0.005	0.005	0.000	0.000	0.000
121	A	119	SER	0	0.038	-0.008	21.627	0.005	0.005	0.000	0.000	0.000
122	A	120	GLU	-1	-0.958	-0.975	18.722	-0.023	-0.023	0.000	0.000	0.000
123	A	121	TYR	0	-0.005	-0.008	14.166	0.012	0.012	0.000	0.000	0.000
124	A	122	HIS	0	0.024	0.003	18.188	0.014	0.014	0.000	0.000	0.000
125	A	123	GLU	-1	-0.927	-0.950	14.547	0.132	0.132	0.000	0.000	0.000
126	A	124	VAL	0	-0.013	-0.003	14.228	0.018	0.018	0.000	0.000	0.000
127	A	125	VAL	0	0.004	-0.009	16.804	0.002	0.002	0.000	0.000	0.000
128	A	126	PRO	0	-0.003	0.005	18.816	-0.003	-0.003	0.000	0.000	0.000
129	A	127	GLU	-1	-0.750	-0.881	13.465	0.222	0.222	0.000	0.000	0.000
130	A	128	LEU	0	0.012	-0.008	17.188	-0.010	-0.010	0.000	0.000	0.000
131	A	129	GLN	0	-0.011	0.003	18.863	-0.004	-0.004	0.000	0.000	0.000
132	A	130	TYR	0	0.018	0.021	19.514	-0.004	-0.004	0.000	0.000	0.000
133	A	131	TYR	0	-0.053	-0.054	15.555	0.000	0.000	0.000	0.000	0.000
134	A	132	LEU	0	0.030	0.025	20.503	-0.008	-0.008	0.000	0.000	0.000
135	A	133	GLY	0	0.043	0.012	23.193	-0.004	-0.004	0.000	0.000	0.000
136	A	134	ASN	0	-0.054	-0.010	23.343	0.000	0.000	0.000	0.000	0.000
137	A	135	SER	0	0.000	0.002	23.875	-0.005	-0.005	0.000	0.000	0.000
138	A	136	PHE	0	0.020	-0.003	25.843	-0.006	-0.006	0.000	0.000	0.000
139	A	137	GLY	0	0.008	0.017	28.904	-0.001	-0.001	0.000	0.000	0.000
140	A	138	SER	0	-0.111	-0.045	29.959	0.005	0.005	0.000	0.000	0.000
141	A	139	SER	0	0.119	0.055	31.544	-0.002	-0.002	0.000	0.000	0.000
142	A	140	THR	0	-0.008	-0.012	33.415	-0.002	-0.002	0.000	0.000	0.000
143	A	141	ARG	1	0.945	0.973	29.359	-0.035	-0.035	0.000	0.000	0.000
144	A	142	LEU	0	-0.019	0.028	35.143	-0.002	-0.002	0.000	0.000	0.000
145	A	143	ASP	-1	-0.818	-0.916	32.857	0.014	0.014	0.000	0.000	0.000
146	A	144	TYR	0	-0.020	-0.070	28.153	0.001	0.001	0.000	0.000	0.000
147	A	145	GLY	0	0.029	0.002	29.909	-0.002	-0.002	0.000	0.000	0.000
148	A	146	THR	0	0.057	0.011	26.127	0.002	0.002	0.000	0.000	0.000
149	A	147	GLY	0	0.011	0.015	23.824	-0.003	-0.003	0.000	0.000	0.000
150	A	148	HIS	0	0.027	0.027	23.524	-0.002	-0.002	0.000	0.000	0.000
151	A	149	GLU	-1	-0.721	-0.837	24.703	-0.033	-0.033	0.000	0.000	0.000
152	A	150	LEU	0	-0.003	-0.001	18.298	-0.008	-0.008	0.000	0.000	0.000
153	A	151	SER	0	-0.011	-0.011	20.095	-0.003	-0.003	0.000	0.000	0.000
154	A	152	PHE	0	0.068	0.046	20.766	-0.001	-0.001	0.000	0.000	0.000
155	A	153	MET	0	-0.017	-0.008	17.203	-0.010	-0.010	0.000	0.000	0.000
156	A	154	ALA	0	-0.053	-0.023	16.672	-0.018	-0.018	0.000	0.000	0.000
157	A	155	THR	0	0.023	-0.014	16.314	-0.003	-0.003	0.000	0.000	0.000
158	A	156	VAL	0	-0.018	-0.001	17.626	-0.008	-0.008	0.000	0.000	0.000
159	A	157	ALA	0	0.033	0.014	13.915	-0.021	-0.021	0.000	0.000	0.000
160	A	158	ALA	0	-0.022	0.001	13.066	-0.036	-0.036	0.000	0.000	0.000
161	A	159	LEU	0	0.004	-0.014	13.607	-0.014	-0.014	0.000	0.000	0.000
162	A	160	ASP	-1	-0.844	-0.923	14.393	-0.264	-0.264	0.000	0.000	0.000
163	A	161	MET	0	-0.039	-0.009	9.202	-0.021	-0.021	0.000	0.000	0.000
164	A	162	LEU	0	-0.032	-0.014	10.433	-0.040	-0.040	0.000	0.000	0.000
165	A	163	GLY	0	-0.025	0.000	12.760	0.003	0.003	0.000	0.000	0.000
166	A	164	MET	0	-0.007	-0.008	14.507	0.030	0.030	0.000	0.000	0.000
167	A	165	PHE	0	-0.046	-0.023	17.250	0.020	0.020	0.000	0.000	0.000
168	A	166	PRO	0	0.030	0.024	18.342	-0.021	-0.021	0.000	0.000	0.000
169	A	167	HIS	0	-0.025	-0.040	19.246	0.015	0.015	0.000	0.000	0.000
170	A	168	HIS	0	0.011	0.009	18.591	0.023	0.023	0.000	0.000	0.000
171	A	169	ARG	1	0.966	0.989	21.749	0.085	0.085	0.000	0.000	0.000
172	A	170	GLY	0	0.038	0.015	24.818	0.003	0.003	0.000	0.000	0.000
173	A	171	ALA	0	0.020	-0.011	26.410	0.005	0.005	0.000	0.000	0.000
174	A	172	ASP	-1	-0.793	-0.882	24.466	-0.092	-0.092	0.000	0.000	0.000
175	A	173	VAL	0	-0.002	-0.007	23.121	0.005	0.005	0.000	0.000	0.000
176	A	174	PHE	0	0.022	0.004	25.070	0.007	0.007	0.000	0.000	0.000
177	A	175	LEU	0	0.033	0.025	28.298	0.006	0.006	0.000	0.000	0.000
178	A	176	LEU	0	0.013	-0.002	22.932	0.006	0.006	0.000	0.000	0.000
179	A	177	PHE	0	-0.034	-0.031	21.863	0.007	0.007	0.000	0.000	0.000
180	A	178	ASN	0	0.024	0.022	27.556	0.008	0.008	0.000	0.000	0.000
181	A	179	LYS	1	0.914	0.988	29.949	0.034	0.034	0.000	0.000	0.000
182	A	180	TYR	0	-0.012	0.005	27.585	0.005	0.005	0.000	0.000	0.000
183	A	181	TYR	0	-0.025	-0.042	27.620	0.003	0.003	0.000	0.000	0.000
184	A	182	THR	0	-0.047	-0.027	32.056	0.003	0.003	0.000	0.000	0.000
185	A	183	ILE	0	-0.010	-0.002	31.250	0.003	0.003	0.000	0.000	0.000
186	A	184	MET	0	0.003	0.021	30.706	0.004	0.004	0.000	0.000	0.000
187	A	185	ARG	1	0.887	0.949	33.634	0.029	0.029	0.000	0.000	0.000
188	A	186	ARG	1	0.909	0.975	36.805	0.012	0.012	0.000	0.000	0.000
189	A	187	LEU	0	0.022	0.001	33.374	0.002	0.002	0.000	0.000	0.000
190	A	188	ILE	0	-0.051	-0.019	34.497	0.002	0.002	0.000	0.000	0.000
191	A	189	LEU	0	0.011	0.014	38.190	0.001	0.001	0.000	0.000	0.000
192	A	190	THR	0	-0.028	-0.003	40.668	0.001	0.001	0.000	0.000	0.000
193	A	191	TYR	0	-0.110	-0.108	37.835	0.001	0.001	0.000	0.000	0.000
194	A	192	THR	0	-0.015	-0.015	40.740	0.001	0.001	0.000	0.000	0.000
195	A	193	LEU	0	0.001	0.005	34.890	0.001	0.001	0.000	0.000	0.000
196	A	194	GLU	-1	-0.916	-0.964	37.768	0.010	0.010	0.000	0.000	0.000
197	A	195	PRO	0	-0.023	-0.023	35.531	0.000	0.000	0.000	0.000	0.000
198	A	196	ALA	0	-0.017	0.005	31.429	0.002	0.002	0.000	0.000	0.000
199	A	197	GLY	0	0.035	0.019	32.958	0.000	0.000	0.000	0.000	0.000
200	A	198	SER	0	-0.038	-0.018	34.901	0.001	0.001	0.000	0.000	0.000
201	A	199	HIS	0	-0.014	-0.002	38.237	-0.002	-0.002	0.000	0.000	0.000
202	A	200	GLY	0	0.009	0.008	36.435	0.001	0.001	0.000	0.000	0.000
203	A	201	VAL	0	-0.054	-0.035	36.512	-0.002	-0.002	0.000	0.000	0.000
204	A	202	TRP	0	-0.055	-0.037	31.996	0.000	0.000	0.000	0.000	0.000
205	A	203	GLY	0	0.012	-0.003	33.676	0.002	0.002	0.000	0.000	0.000
206	A	204	LEU	0	-0.055	-0.007	30.672	-0.001	-0.001	0.000	0.000	0.000
207	A	205	ASP	-1	-0.720	-0.837	33.186	-0.019	-0.019	0.000	0.000	0.000
208	A	206	ASP	-1	-0.879	-0.926	33.975	-0.005	-0.005	0.000	0.000	0.000
209	A	207	HIS	1	0.800	0.881	32.893	0.008	0.008	0.000	0.000	0.000
210	A	208	PHE	0	-0.040	-0.011	29.885	0.001	0.001	0.000	0.000	0.000
211	A	209	HIS	0	-0.001	-0.033	26.741	0.003	0.003	0.000	0.000	0.000
212	A	210	LEU	0	0.028	-0.005	22.158	-0.005	-0.005	0.000	0.000	0.000
213	A	211	VAL	0	0.027	0.048	26.440	-0.005	-0.005	0.000	0.000	0.000
214	A	212	TYR	0	-0.029	-0.045	29.718	-0.005	-0.005	0.000	0.000	0.000
215	A	213	ILE	0	-0.005	0.003	24.129	-0.003	-0.003	0.000	0.000	0.000
216	A	214	LEU	0	0.025	0.002	24.192	-0.006	-0.006	0.000	0.000	0.000
217	A	215	GLY	0	-0.004	-0.005	27.797	-0.002	-0.002	0.000	0.000	0.000
218	A	216	SER	0	-0.034	-0.036	30.276	-0.002	-0.002	0.000	0.000	0.000
219	A	217	SER	0	-0.029	-0.033	26.330	-0.001	-0.001	0.000	0.000	0.000
220	A	218	GLN	0	-0.016	0.004	29.220	0.000	0.000	0.000	0.000	0.000
221	A	219	TRP	0	0.072	0.022	31.286	0.000	0.000	0.000	0.000	0.000
222	A	220	GLN	0	-0.079	-0.035	26.653	0.004	0.004	0.000	0.000	0.000
223	A	221	LEU	0	-0.044	-0.023	29.024	0.000	0.000	0.000	0.000	0.000
224	A	222	LEU	0	0.033	0.018	32.885	0.001	0.001	0.000	0.000	0.000
225	A	223	ASP	-1	-0.871	-0.924	35.329	-0.054	-0.054	0.000	0.000	0.000
226	A	224	ALA	0	0.017	0.010	37.256	0.003	0.003	0.000	0.000	0.000
227	A	225	GLN	0	-0.044	-0.027	39.499	0.002	0.002	0.000	0.000	0.000
228	A	226	ALA	0	-0.039	0.001	38.103	-0.001	-0.001	0.000	0.000	0.000
229	A	227	PRO	0	0.012	0.005	39.280	0.002	0.002	0.000	0.000	0.000
230	A	228	LEU	0	0.032	0.025	40.603	0.003	0.003	0.000	0.000	0.000
231	A	229	GLN	0	-0.086	-0.062	40.166	-0.003	-0.003	0.000	0.000	0.000
232	A	230	PRO	0	-0.012	-0.005	37.465	0.002	0.002	0.000	0.000	0.000
233	A	231	ARG	1	0.999	0.988	39.824	0.029	0.029	0.000	0.000	0.000
234	A	232	GLU	-1	-0.849	-0.910	43.129	-0.030	-0.030	0.000	0.000	0.000
235	A	233	ILE	0	-0.014	-0.004	38.961	0.001	0.001	0.000	0.000	0.000
236	A	234	LEU	0	-0.035	-0.014	42.358	0.001	0.001	0.000	0.000	0.000
237	A	235	ASP	-1	-0.863	-0.916	45.157	-0.019	-0.019	0.000	0.000	0.000
238	A	236	LYS	1	0.966	0.958	45.985	0.014	0.014	0.000	0.000	0.000
239	A	237	SER	0	-0.097	-0.053	46.429	0.000	0.000	0.000	0.000	0.000
240	A	238	LEU	0	0.079	0.041	45.253	-0.001	-0.001	0.000	0.000	0.000
241	A	239	VAL	0	0.020	0.010	40.955	-0.002	-0.002	0.000	0.000	0.000
242	A	240	ARG	1	0.901	0.939	42.363	0.017	0.017	0.000	0.000	0.000
243	A	241	GLU	-1	-0.967	-0.971	43.871	-0.030	-0.030	0.000	0.000	0.000
244	A	242	TYR	0	0.096	0.043	40.043	-0.002	-0.002	0.000	0.000	0.000
245	A	243	LYS	1	0.896	0.957	39.086	0.022	0.022	0.000	0.000	0.000
246	A	244	ASP	-1	-0.892	-0.953	37.943	-0.030	-0.030	0.000	0.000	0.000
247	A	245	THR	0	0.012	0.015	36.674	-0.003	-0.003	0.000	0.000	0.000
248	A	246	ASN	0	0.034	0.012	34.501	-0.002	-0.002	0.000	0.000	0.000
249	A	247	PHE	0	0.026	-0.001	28.855	0.003	0.003	0.000	0.000	0.000
250	A	248	TYR	0	-0.024	-0.003	32.886	0.003	0.003	0.000	0.000	0.000
251	A	249	CYS	0	-0.033	-0.001	34.745	0.004	0.004	0.000	0.000	0.000
252	A	250	GLN	0	0.013	0.012	34.301	0.003	0.003	0.000	0.000	0.000
253	A	251	GLY	0	-0.022	-0.008	35.258	0.003	0.003	0.000	0.000	0.000
254	A	252	ILE	0	0.035	0.022	36.107	0.003	0.003	0.000	0.000	0.000
255	A	253	ASN	0	-0.069	-0.043	39.223	0.002	0.002	0.000	0.000	0.000
256	A	254	PHE	0	0.047	0.016	37.391	0.002	0.002	0.000	0.000	0.000
257	A	255	ILE	0	-0.023	-0.009	37.271	0.002	0.002	0.000	0.000	0.000
258	A	256	ASN	0	-0.051	-0.040	41.025	0.002	0.002	0.000	0.000	0.000
259	A	257	GLU	-1	-0.983	-0.981	43.589	-0.016	-0.016	0.000	0.000	0.000
260	A	258	VAL	0	-0.041	-0.004	40.716	0.001	0.001	0.000	0.000	0.000
261	A	259	LYS	1	0.829	0.914	40.204	0.010	0.010	0.000	0.000	0.000
262	A	260	MET	0	-0.013	-0.013	45.273	-0.001	-0.001	0.000	0.000	0.000
263	A	261	GLY	0	0.001	0.012	47.651	0.000	0.000	0.000	0.000	0.000
264	A	262	PRO	0	0.012	-0.007	48.442	-0.001	-0.001	0.000	0.000	0.000
265	A	263	PHE	0	0.000	-0.016	40.271	0.000	0.000	0.000	0.000	0.000
266	A	264	GLU	-1	-0.920	-0.954	44.329	-0.014	-0.014	0.000	0.000	0.000
267	A	265	GLU	-1	-0.912	-0.963	44.885	-0.008	-0.008	0.000	0.000	0.000
268	A	266	HIS	0	-0.045	-0.001	43.427	0.001	0.001	0.000	0.000	0.000
269	A	267	SER	0	-0.041	-0.035	39.419	0.000	0.000	0.000	0.000	0.000
270	A	268	PRO	0	0.076	0.045	40.540	-0.002	-0.002	0.000	0.000	0.000
271	A	269	ILE	0	0.005	0.003	34.539	-0.002	-0.002	0.000	0.000	0.000
272	A	270	LEU	0	-0.014	-0.014	34.717	-0.003	-0.003	0.000	0.000	0.000
273	A	271	TYR	0	0.011	0.009	37.792	-0.002	-0.002	0.000	0.000	0.000
274	A	272	ASP	-1	-0.873	-0.939	39.358	-0.018	-0.018	0.000	0.000	0.000
275	A	273	ILE	0	-0.054	-0.034	33.800	-0.002	-0.002	0.000	0.000	0.000
276	A	274	ALA	0	-0.004	-0.012	37.928	-0.002	-0.002	0.000	0.000	0.000
277	A	275	VAL	0	-0.037	-0.001	40.250	-0.001	-0.001	0.000	0.000	0.000
278	A	276	THR	0	-0.032	-0.013	38.613	0.000	0.000	0.000	0.000	0.000
279	A	277	VAL	0	-0.076	-0.029	34.846	-0.002	-0.002	0.000	0.000	0.000
280	A	278	PRO	0	-0.014	-0.002	38.269	-0.001	-0.001	0.000	0.000	0.000
281	A	279	ARG	1	0.869	0.923	35.082	0.053	0.053	0.000	0.000	0.000
282	A	280	TRP	0	0.099	0.027	33.701	-0.002	-0.002	0.000	0.000	0.000
283	A	281	SER	0	-0.003	0.009	30.735	-0.001	-0.001	0.000	0.000	0.000
284	A	282	LYS	1	0.843	0.910	30.205	0.050	0.050	0.000	0.000	0.000
285	A	283	VAL	0	0.052	0.043	31.389	0.000	0.000	0.000	0.000	0.000
286	A	284	CYS	0	0.005	0.038	27.290	-0.003	-0.003	0.000	0.000	0.000
287	A	285	LYS	1	0.990	0.977	26.290	0.071	0.071	0.000	0.000	0.000
288	A	286	GLY	0	-0.032	-0.010	26.750	0.001	0.001	0.000	0.000	0.000
289	A	287	LEU	0	0.069	0.019	28.145	0.003	0.003	0.000	0.000	0.000
290	A	288	LEU	0	0.025	0.008	21.587	0.002	0.002	0.000	0.000	0.000
291	A	289	LYS	1	0.897	0.942	23.547	0.065	0.065	0.000	0.000	0.000
292	A	290	MET	0	0.012	0.001	24.900	0.005	0.005	0.000	0.000	0.000
293	A	291	TYR	0	0.037	0.053	20.330	0.007	0.007	0.000	0.000	0.000
294	A	292	SER	0	-0.004	-0.019	20.428	0.005	0.005	0.000	0.000	0.000
295	A	293	VAL	0	-0.087	-0.046	21.888	0.010	0.010	0.000	0.000	0.000
296	A	294	GLU	-1	-0.831	-0.928	24.946	0.002	0.002	0.000	0.000	0.000
297	A	295	VAL	0	-0.033	-0.013	22.002	0.004	0.004	0.000	0.000	0.000
298	A	296	GLU	-1	-0.849	-0.939	17.924	-0.018	-0.018	0.000	0.000	0.000
299	A	297	LYS	1	0.886	0.972	20.259	0.013	0.013	0.000	0.000	0.000
300	A	298	LYS	1	0.944	0.984	22.597	-0.008	-0.008	0.000	0.000	0.000
301	A	299	PHE	0	0.021	0.025	24.509	0.000	0.000	0.000	0.000	0.000
302	A	300	PRO	0	-0.040	-0.039	25.543	0.002	0.002	0.000	0.000	0.000
303	A	301	VAL	0	0.017	0.029	23.566	0.000	0.000	0.000	0.000	0.000
304	A	302	VAL	0	-0.001	-0.015	20.212	0.004	0.004	0.000	0.000	0.000
305	A	303	GLN	0	-0.017	0.003	21.265	0.009	0.009	0.000	0.000	0.000
306	A	304	HIS	0	-0.067	-0.048	23.053	0.015	0.015	0.000	0.000	0.000
307	A	305	PHE	0	0.027	0.030	15.126	-0.005	-0.005	0.000	0.000	0.000
308	A	306	TRP	0	-0.054	-0.024	19.164	0.013	0.013	0.000	0.000	0.000
309	A	307	PHE	0	0.011	-0.004	13.608	-0.007	-0.007	0.000	0.000	0.000
310	A	308	GLY	0	0.059	0.051	14.193	-0.005	-0.005	0.000	0.000	0.000
311	A	309	THR	0	-0.064	-0.051	11.203	0.027	0.027	0.000	0.000	0.000
312	A	310	GLY	0	0.005	0.018	9.125	0.156	0.156	0.000	0.000	0.000
313	A	311	PHE	0	-0.016	-0.015	8.520	0.011	0.011	0.000	0.000	0.000
314	A	312	PHE	0	-0.016	-0.012	9.522	-0.017	-0.017	0.000	0.000	0.000
315	A	313	PRO	0	0.017	0.017	7.180	-0.016	-0.016	0.000	0.000	0.000
316	A	314	TRP	0	-0.026	-0.016	10.176	-0.026	-0.026	0.000	0.000	0.000
317	A	315	VAL	0	-0.024	-0.014	6.334	0.016	0.016	0.000	0.000	0.000
318	A	316	ASN	0	0.040	0.009	9.260	-0.094	-0.094	0.000	0.000	0.000
319	A	317	ILE	0	0.024	0.029	5.432	0.191	0.191	0.000	0.000	0.000
320	A	318	NME	0	-0.024	-0.011	4.790	-0.114	-0.104	0.000	-0.003	-0.006

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