FMO DATABASE

FMODB ID: VR891

Calculation Name: 1ZB1-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZB1

Chain ID: A

ChEMBL ID:

UniProt ID: P48582

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	369
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6122282.461719
FMO2-HF: Nuclear repulsion	5972603.37996
FMO2-HF: Total energy	-149679.081759
FMO2-MP2: Total energy	-150118.435036

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
1.906	2.597	-0.005	-0.306	-0.38	0

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / 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].
3	A	2	LYS	1	0.917	0.975	3.856	2.084	2.775	-0.005	-0.306	-0.380
4	A	3	PRO	0	0.038	0.029	7.028	-0.037	-0.037	0.000	0.000	0.000
5	A	4	TYR	0	0.009	0.005	10.068	0.087	0.087	0.000	0.000	0.000
6	A	5	LEU	0	0.001	-0.005	13.191	0.021	0.021	0.000	0.000	0.000
7	A	6	PHE	0	-0.031	-0.019	16.349	0.002	0.002	0.000	0.000	0.000
8	A	7	ASP	-1	-0.952	-0.973	19.873	-0.107	-0.107	0.000	0.000	0.000
9	A	8	LEU	0	0.001	-0.005	22.375	0.006	0.006	0.000	0.000	0.000
10	A	9	LYS	1	0.953	0.983	25.497	0.100	0.100	0.000	0.000	0.000
11	A	10	LEU	0	0.007	0.001	28.962	0.002	0.002	0.000	0.000	0.000
12	A	11	LYS	1	0.797	0.900	31.648	0.050	0.050	0.000	0.000	0.000
13	A	12	ASP	-1	-0.810	-0.892	35.266	-0.045	-0.045	0.000	0.000	0.000
14	A	13	THR	0	-0.036	-0.043	37.680	0.002	0.002	0.000	0.000	0.000
15	A	14	GLU	-1	-0.879	-0.933	41.120	-0.028	-0.028	0.000	0.000	0.000
16	A	15	LYS	1	0.755	0.866	44.392	0.019	0.019	0.000	0.000	0.000
17	A	16	LEU	0	0.009	0.007	45.731	0.001	0.001	0.000	0.000	0.000
18	A	17	ASP	-1	-0.851	-0.934	47.990	-0.014	-0.014	0.000	0.000	0.000
19	A	18	TRP	0	0.061	0.000	46.406	0.001	0.001	0.000	0.000	0.000
20	A	19	LYS	1	0.965	0.995	51.225	0.011	0.011	0.000	0.000	0.000
21	A	20	LYS	1	0.951	0.988	54.194	0.016	0.016	0.000	0.000	0.000
22	A	21	GLY	0	0.000	0.000	54.173	0.000	0.000	0.000	0.000	0.000
23	A	22	LEU	0	0.058	0.025	53.298	0.000	0.000	0.000	0.000	0.000
24	A	23	SER	0	-0.044	-0.034	56.044	0.001	0.001	0.000	0.000	0.000
25	A	24	SER	0	-0.077	-0.043	58.709	0.000	0.000	0.000	0.000	0.000
26	A	25	TYR	0	0.019	0.013	57.970	0.000	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.046	0.021	58.958	0.000	0.000	0.000	0.000	0.000
28	A	27	LYS	1	0.867	0.929	61.890	0.011	0.011	0.000	0.000	0.000
29	A	28	LYS	1	0.912	0.969	60.209	0.015	0.015	0.000	0.000	0.000
30	A	29	SER	0	-0.050	-0.008	62.318	0.000	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.006	-0.002	62.721	0.001	0.001	0.000	0.000	0.000
32	A	31	GLY	0	0.080	0.045	67.467	0.000	0.000	0.000	0.000	0.000
33	A	32	SER	0	-0.001	-0.027	68.213	0.000	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.016	-0.023	69.288	0.000	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.015	-0.011	68.757	0.000	0.000	0.000	0.000	0.000
36	A	35	TRP	0	0.023	0.021	60.927	0.000	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.945	0.970	63.595	0.007	0.007	0.000	0.000	0.000
38	A	37	THR	0	0.010	0.016	63.382	0.000	0.000	0.000	0.000	0.000
39	A	38	PHE	0	-0.028	-0.005	61.564	0.000	0.000	0.000	0.000	0.000
40	A	39	TYR	0	-0.042	-0.021	56.363	-0.001	-0.001	0.000	0.000	0.000
41	A	40	ASP	-1	-0.808	-0.898	55.506	-0.006	-0.006	0.000	0.000	0.000
42	A	41	GLU	-1	-0.887	-0.965	55.534	-0.009	-0.009	0.000	0.000	0.000
43	A	42	LYS	1	0.908	0.945	51.380	0.004	0.004	0.000	0.000	0.000
44	A	43	ALA	0	0.032	0.020	51.275	0.000	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.011	-0.033	50.456	-0.001	-0.001	0.000	0.000	0.000
46	A	45	SER	0	-0.025	-0.009	50.813	-0.001	-0.001	0.000	0.000	0.000
47	A	46	GLU	-1	-0.855	-0.928	47.529	-0.007	-0.007	0.000	0.000	0.000
48	A	47	LEU	0	-0.023	0.004	45.800	-0.001	-0.001	0.000	0.000	0.000
49	A	48	ASP	-1	-0.830	-0.916	45.918	-0.018	-0.018	0.000	0.000	0.000
50	A	49	HIS	0	0.019	0.018	43.902	-0.002	-0.002	0.000	0.000	0.000
51	A	50	LEU	0	-0.035	-0.004	40.285	-0.001	-0.001	0.000	0.000	0.000
52	A	51	ARG	1	0.819	0.897	41.050	0.025	0.025	0.000	0.000	0.000
53	A	52	ASN	0	0.009	0.009	41.024	-0.001	-0.001	0.000	0.000	0.000
54	A	53	ASN	0	0.032	0.012	38.694	-0.002	-0.002	0.000	0.000	0.000
55	A	54	ALA	0	-0.050	-0.016	36.740	-0.001	-0.001	0.000	0.000	0.000
56	A	55	ASN	0	-0.062	-0.040	36.205	-0.005	-0.005	0.000	0.000	0.000
57	A	56	GLY	0	0.044	0.030	36.690	-0.001	-0.001	0.000	0.000	0.000
58	A	57	GLU	-1	-0.953	-0.983	33.781	-0.027	-0.027	0.000	0.000	0.000
59	A	58	LEU	0	-0.065	-0.015	32.965	0.002	0.002	0.000	0.000	0.000
60	A	59	ALA	0	0.058	0.033	28.172	-0.003	-0.003	0.000	0.000	0.000
61	A	60	PRO	0	0.107	0.047	25.087	0.003	0.003	0.000	0.000	0.000
62	A	61	SER	0	0.037	0.006	26.194	0.001	0.001	0.000	0.000	0.000
63	A	62	SER	0	-0.013	0.001	28.664	0.001	0.001	0.000	0.000	0.000
64	A	63	LEU	0	0.052	0.018	30.606	0.001	0.001	0.000	0.000	0.000
65	A	64	SER	0	-0.002	0.004	29.361	0.000	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.869	-0.929	31.572	-0.007	-0.007	0.000	0.000	0.000
67	A	66	GLN	0	-0.040	-0.020	34.102	0.001	0.001	0.000	0.000	0.000
68	A	67	ASN	0	0.005	-0.021	34.086	0.000	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.006	0.014	31.784	0.000	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.870	0.935	36.096	0.009	0.009	0.000	0.000	0.000
71	A	70	TYR	0	0.008	-0.030	39.195	0.002	0.002	0.000	0.000	0.000
72	A	71	TYR	0	0.058	0.021	37.987	0.000	0.000	0.000	0.000	0.000
73	A	72	SER	0	0.024	0.002	39.468	0.001	0.001	0.000	0.000	0.000
74	A	73	PHE	0	-0.029	-0.010	41.686	0.001	0.001	0.000	0.000	0.000
75	A	74	LEU	0	0.018	0.000	41.865	0.001	0.001	0.000	0.000	0.000
76	A	75	GLU	-1	-0.854	-0.923	42.255	-0.022	-0.022	0.000	0.000	0.000
77	A	76	HIS	0	-0.015	-0.006	44.367	0.001	0.001	0.000	0.000	0.000
78	A	77	LEU	0	-0.016	0.004	47.275	0.001	0.001	0.000	0.000	0.000
79	A	78	TYR	0	-0.018	-0.019	46.676	0.000	0.000	0.000	0.000	0.000
80	A	79	PHE	0	-0.012	-0.005	44.334	0.000	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.858	0.937	49.465	0.012	0.012	0.000	0.000	0.000
82	A	81	LEU	0	-0.024	-0.005	52.144	0.000	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.060	0.037	51.039	0.000	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.015	-0.015	51.732	0.000	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.910	0.947	52.911	0.014	0.014	0.000	0.000	0.000
86	A	85	GLY	0	0.046	0.022	51.798	0.000	0.000	0.000	0.000	0.000
87	A	86	SER	0	0.045	0.012	52.620	0.000	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.882	0.935	53.651	0.015	0.015	0.000	0.000	0.000
89	A	88	LEU	0	0.004	0.014	52.269	0.001	0.001	0.000	0.000	0.000
90	A	89	LYS	1	0.840	0.927	54.655	0.018	0.018	0.000	0.000	0.000
91	A	90	MET	0	0.013	0.036	50.283	0.001	0.001	0.000	0.000	0.000
92	A	91	ASP	-1	-0.861	-0.942	50.748	-0.022	-0.022	0.000	0.000	0.000
93	A	92	PHE	0	-0.046	-0.019	45.516	0.000	0.000	0.000	0.000	0.000
94	A	93	THR	0	0.032	0.016	45.127	-0.001	-0.001	0.000	0.000	0.000
95	A	94	TRP	0	-0.038	-0.019	37.483	0.000	0.000	0.000	0.000	0.000
96	A	95	TYR	0	0.027	0.000	39.172	0.001	0.001	0.000	0.000	0.000
97	A	96	ASP	-1	-0.842	-0.912	37.246	-0.052	-0.052	0.000	0.000	0.000
98	A	97	ALA	0	-0.017	-0.014	32.086	0.000	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.954	-0.977	33.570	-0.058	-0.058	0.000	0.000	0.000
100	A	99	TYR	0	-0.073	-0.039	27.912	-0.006	-0.006	0.000	0.000	0.000
101	A	100	SER	0	-0.049	-0.046	29.368	-0.001	-0.001	0.000	0.000	0.000
102	A	101	SER	0	0.023	-0.002	31.983	0.004	0.004	0.000	0.000	0.000
103	A	102	ALA	0	0.004	0.032	33.783	0.005	0.005	0.000	0.000	0.000
104	A	103	GLN	0	-0.013	-0.013	35.762	0.000	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.923	0.961	34.989	0.066	0.066	0.000	0.000	0.000
106	A	105	GLY	0	0.089	0.044	39.182	0.002	0.002	0.000	0.000	0.000
107	A	106	LEU	0	-0.083	-0.018	40.771	0.003	0.003	0.000	0.000	0.000
108	A	107	LYS	1	0.924	0.970	41.484	0.030	0.030	0.000	0.000	0.000
109	A	108	TYR	0	-0.013	-0.005	41.988	0.002	0.002	0.000	0.000	0.000
110	A	109	THR	0	0.018	-0.002	45.635	0.000	0.000	0.000	0.000	0.000
111	A	110	GLN	0	-0.038	-0.022	47.104	0.001	0.001	0.000	0.000	0.000
112	A	111	HIS	0	-0.001	-0.015	48.512	0.001	0.001	0.000	0.000	0.000
113	A	112	THR	0	-0.032	-0.009	47.677	0.001	0.001	0.000	0.000	0.000
114	A	113	LEU	0	0.062	0.019	46.796	-0.001	-0.001	0.000	0.000	0.000
115	A	114	ALA	0	0.004	0.010	44.138	-0.001	-0.001	0.000	0.000	0.000
116	A	115	PHE	0	0.027	0.028	42.446	-0.002	-0.002	0.000	0.000	0.000
117	A	116	GLU	-1	-0.686	-0.804	41.892	-0.029	-0.029	0.000	0.000	0.000
118	A	117	LYS	1	0.854	0.924	40.900	0.024	0.024	0.000	0.000	0.000
119	A	118	SER	0	-0.004	0.001	38.420	-0.002	-0.002	0.000	0.000	0.000
120	A	119	CYS	0	0.006	0.005	36.927	-0.004	-0.004	0.000	0.000	0.000
121	A	120	THR	0	0.003	0.004	36.189	-0.002	-0.002	0.000	0.000	0.000
122	A	121	LEU	0	-0.020	-0.017	33.083	-0.001	-0.001	0.000	0.000	0.000
123	A	122	PHE	0	0.023	0.010	31.253	-0.002	-0.002	0.000	0.000	0.000
124	A	123	ASN	0	0.053	0.022	31.158	-0.009	-0.009	0.000	0.000	0.000
125	A	124	ILE	0	-0.039	-0.004	30.544	-0.001	-0.001	0.000	0.000	0.000
126	A	125	ALA	0	-0.007	-0.001	28.470	-0.001	-0.001	0.000	0.000	0.000
127	A	126	VAL	0	0.037	0.020	26.644	-0.006	-0.006	0.000	0.000	0.000
128	A	127	ILE	0	0.030	0.026	25.837	-0.005	-0.005	0.000	0.000	0.000
129	A	128	PHE	0	-0.036	-0.019	24.809	0.003	0.003	0.000	0.000	0.000
130	A	129	THR	0	-0.039	-0.043	21.844	-0.004	-0.004	0.000	0.000	0.000
131	A	130	GLN	0	0.015	-0.002	21.164	-0.004	-0.004	0.000	0.000	0.000
132	A	131	ILE	0	-0.030	-0.006	22.039	0.002	0.002	0.000	0.000	0.000
133	A	132	ALA	0	-0.025	-0.011	18.377	0.005	0.005	0.000	0.000	0.000
134	A	133	ARG	1	0.933	0.980	17.403	0.163	0.163	0.000	0.000	0.000
135	A	134	GLU	-1	-0.953	-0.975	17.268	-0.036	-0.036	0.000	0.000	0.000
136	A	135	ASN	0	-0.015	-0.019	18.175	0.013	0.013	0.000	0.000	0.000
137	A	136	ILE	0	-0.083	-0.026	12.177	0.012	0.012	0.000	0.000	0.000
138	A	137	ASN	0	-0.041	-0.028	12.525	-0.010	-0.010	0.000	0.000	0.000
139	A	138	GLU	-1	-0.901	-0.943	13.024	0.088	0.088	0.000	0.000	0.000
140	A	139	ASP	-1	-0.820	-0.916	11.884	0.123	0.123	0.000	0.000	0.000
141	A	140	TYR	0	0.035	-0.009	7.148	-0.007	-0.007	0.000	0.000	0.000
142	A	141	LYS	1	0.898	0.966	13.473	-0.113	-0.113	0.000	0.000	0.000
143	A	142	ASN	0	0.051	0.030	16.692	-0.025	-0.025	0.000	0.000	0.000
144	A	143	SER	0	0.061	0.012	15.338	0.000	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.017	0.023	13.831	-0.011	-0.011	0.000	0.000	0.000
146	A	145	ALA	0	-0.025	-0.009	17.605	-0.004	-0.004	0.000	0.000	0.000
147	A	146	ASN	0	-0.045	-0.032	20.703	0.000	0.000	0.000	0.000	0.000
148	A	147	LEU	0	0.061	0.036	16.919	0.001	0.001	0.000	0.000	0.000
149	A	148	THR	0	-0.038	-0.016	20.746	-0.002	-0.002	0.000	0.000	0.000
150	A	149	LYS	1	0.918	0.956	22.835	0.023	0.023	0.000	0.000	0.000
151	A	150	ALA	0	0.033	0.027	23.817	0.002	0.002	0.000	0.000	0.000
152	A	151	PHE	0	-0.006	-0.007	23.830	0.001	0.001	0.000	0.000	0.000
153	A	152	SER	0	-0.009	-0.033	25.756	0.003	0.003	0.000	0.000	0.000
154	A	153	CYS	0	-0.043	-0.019	28.804	0.004	0.004	0.000	0.000	0.000
155	A	154	PHE	0	0.025	-0.002	26.152	0.002	0.002	0.000	0.000	0.000
156	A	155	GLU	-1	-0.926	-0.949	29.707	-0.052	-0.052	0.000	0.000	0.000
157	A	156	TYR	0	0.043	0.025	31.358	0.003	0.003	0.000	0.000	0.000
158	A	157	LEU	0	-0.028	-0.018	32.446	0.003	0.003	0.000	0.000	0.000
159	A	158	SER	0	-0.062	-0.019	33.275	0.001	0.001	0.000	0.000	0.000
160	A	159	GLU	-1	-0.919	-0.961	34.825	-0.042	-0.042	0.000	0.000	0.000
161	A	160	ASN	0	-0.089	-0.046	37.411	0.005	0.005	0.000	0.000	0.000
162	A	161	PHE	0	-0.084	-0.042	38.211	0.003	0.003	0.000	0.000	0.000
163	A	162	LEU	0	0.040	0.017	39.831	-0.002	-0.002	0.000	0.000	0.000
164	A	163	ASN	0	-0.032	-0.007	42.196	-0.001	-0.001	0.000	0.000	0.000
165	A	164	SER	0	0.011	0.010	40.288	0.002	0.002	0.000	0.000	0.000
166	A	165	PRO	0	-0.019	-0.009	42.804	-0.001	-0.001	0.000	0.000	0.000
167	A	166	SER	0	-0.029	-0.029	38.709	-0.002	-0.002	0.000	0.000	0.000
168	A	167	VAL	0	0.075	0.029	36.033	0.000	0.000	0.000	0.000	0.000
169	A	168	ASP	-1	-0.710	-0.828	34.225	-0.066	-0.066	0.000	0.000	0.000
170	A	169	LEU	0	-0.097	-0.058	34.446	-0.001	-0.001	0.000	0.000	0.000
171	A	170	GLN	0	-0.049	0.011	36.762	0.003	0.003	0.000	0.000	0.000
172	A	171	SER	0	-0.010	-0.017	35.545	-0.005	-0.005	0.000	0.000	0.000
173	A	172	GLU	-1	-0.833	-0.932	34.204	-0.061	-0.061	0.000	0.000	0.000
174	A	173	ASN	0	0.015	-0.006	31.937	-0.010	-0.010	0.000	0.000	0.000
175	A	174	THR	0	-0.010	-0.002	30.600	-0.005	-0.005	0.000	0.000	0.000
176	A	175	ARG	1	0.928	0.975	29.991	0.059	0.059	0.000	0.000	0.000
177	A	176	PHE	0	-0.005	0.000	25.392	-0.008	-0.008	0.000	0.000	0.000
178	A	177	LEU	0	0.036	0.011	26.108	-0.011	-0.011	0.000	0.000	0.000
179	A	178	ALA	0	-0.012	-0.007	25.155	-0.007	-0.007	0.000	0.000	0.000
180	A	179	ASN	0	-0.027	-0.025	24.641	-0.001	-0.001	0.000	0.000	0.000
181	A	180	ILE	0	0.013	0.011	20.753	-0.015	-0.015	0.000	0.000	0.000
182	A	181	CYS	0	-0.035	-0.011	20.247	-0.015	-0.015	0.000	0.000	0.000
183	A	182	HIS	0	-0.055	-0.022	20.162	-0.006	-0.006	0.000	0.000	0.000
184	A	183	ALA	0	0.000	-0.014	18.633	-0.003	-0.003	0.000	0.000	0.000
185	A	184	GLU	-1	-0.832	-0.925	15.854	-0.235	-0.235	0.000	0.000	0.000
186	A	185	ALA	0	-0.019	0.000	15.162	-0.013	-0.013	0.000	0.000	0.000
187	A	186	GLN	0	0.016	-0.006	15.641	0.023	0.023	0.000	0.000	0.000
188	A	187	GLU	-1	-0.774	-0.871	11.479	-0.495	-0.495	0.000	0.000	0.000
189	A	188	LEU	0	0.012	-0.008	11.090	-0.041	-0.041	0.000	0.000	0.000
190	A	189	PHE	0	-0.030	-0.017	11.231	0.057	0.057	0.000	0.000	0.000
191	A	190	VAL	0	-0.017	-0.009	9.122	0.057	0.057	0.000	0.000	0.000
192	A	191	LEU	0	0.008	-0.009	6.329	0.063	0.063	0.000	0.000	0.000
193	A	192	LYS	1	0.846	0.938	7.021	0.047	0.047	0.000	0.000	0.000
194	A	193	LEU	0	-0.010	-0.009	9.362	0.119	0.119	0.000	0.000	0.000
195	A	194	LEU	0	-0.014	-0.012	5.178	0.056	0.056	0.000	0.000	0.000
196	A	195	ASN	0	-0.032	-0.004	5.293	0.764	0.764	0.000	0.000	0.000
197	A	196	ASP	-1	-0.875	-0.909	7.099	0.305	0.305	0.000	0.000	0.000
198	A	197	GLN	0	0.013	-0.015	10.464	-0.027	-0.027	0.000	0.000	0.000
199	A	198	ILE	0	-0.017	0.005	11.317	-0.034	-0.034	0.000	0.000	0.000
200	A	199	SER	0	-0.006	-0.030	12.197	-0.043	-0.043	0.000	0.000	0.000
201	A	200	SER	0	-0.097	-0.024	8.612	-0.041	-0.041	0.000	0.000	0.000
202	A	201	LYS	1	0.975	0.988	10.444	-0.192	-0.192	0.000	0.000	0.000
203	A	202	GLN	0	-0.018	-0.003	13.587	-0.036	-0.036	0.000	0.000	0.000
204	A	203	TYR	0	0.059	0.017	12.729	-0.031	-0.031	0.000	0.000	0.000
205	A	204	THR	0	0.041	0.015	15.326	-0.033	-0.033	0.000	0.000	0.000
206	A	205	LEU	0	-0.006	-0.012	15.282	-0.022	-0.022	0.000	0.000	0.000
207	A	206	ILE	0	0.052	0.032	10.538	-0.033	-0.033	0.000	0.000	0.000
208	A	207	SER	0	0.003	0.008	13.499	-0.047	-0.047	0.000	0.000	0.000
209	A	208	LYS	1	0.966	0.987	15.726	-0.002	-0.002	0.000	0.000	0.000
210	A	209	LEU	0	0.008	0.007	14.410	-0.011	-0.011	0.000	0.000	0.000
211	A	210	SER	0	0.026	0.011	12.486	-0.048	-0.048	0.000	0.000	0.000
212	A	211	ARG	1	0.914	0.967	14.515	0.092	0.092	0.000	0.000	0.000
213	A	212	ALA	0	-0.021	-0.014	18.098	-0.002	-0.002	0.000	0.000	0.000
214	A	213	THR	0	0.036	0.021	13.674	0.000	0.000	0.000	0.000	0.000
215	A	214	CYS	0	-0.087	-0.021	16.737	0.003	0.003	0.000	0.000	0.000
216	A	215	ASN	0	0.001	-0.022	18.220	0.003	0.003	0.000	0.000	0.000
217	A	216	LEU	0	0.004	0.007	19.179	0.007	0.007	0.000	0.000	0.000
218	A	217	PHE	0	0.039	0.004	15.296	0.005	0.005	0.000	0.000	0.000
219	A	218	GLN	0	-0.033	-0.013	20.433	0.002	0.002	0.000	0.000	0.000
220	A	219	LYS	1	0.976	1.000	23.232	0.101	0.101	0.000	0.000	0.000
221	A	220	CYS	0	-0.031	0.004	22.688	0.007	0.007	0.000	0.000	0.000
222	A	221	HIS	0	-0.048	-0.034	23.274	0.013	0.013	0.000	0.000	0.000
223	A	222	ASP	-1	-0.901	-0.973	25.051	-0.103	-0.103	0.000	0.000	0.000
224	A	223	PHE	0	-0.029	-0.003	28.046	0.004	0.004	0.000	0.000	0.000
225	A	224	MET	0	-0.009	-0.003	25.038	-0.003	-0.003	0.000	0.000	0.000
226	A	225	LYS	1	0.892	0.960	28.298	0.110	0.110	0.000	0.000	0.000
227	A	226	GLU	-1	-1.003	-0.985	30.502	-0.073	-0.073	0.000	0.000	0.000
228	A	227	ILE	0	-0.016	-0.001	31.726	0.005	0.005	0.000	0.000	0.000
229	A	228	ASP	-1	-0.932	-0.970	32.095	-0.085	-0.085	0.000	0.000	0.000
230	A	229	ASP	-1	-0.899	-0.942	33.239	-0.077	-0.077	0.000	0.000	0.000
231	A	230	ASP	-1	-0.912	-0.969	29.137	-0.120	-0.120	0.000	0.000	0.000
232	A	231	VAL	0	-0.117	-0.068	31.026	-0.003	-0.003	0.000	0.000	0.000
233	A	232	ALA	0	-0.003	-0.009	33.576	0.005	0.005	0.000	0.000	0.000
234	A	233	ILE	0	-0.041	-0.014	28.469	0.000	0.000	0.000	0.000	0.000
235	A	234	TYR	0	-0.034	-0.037	29.907	-0.001	-0.001	0.000	0.000	0.000
236	A	235	GLY	0	-0.012	0.002	27.941	0.003	0.003	0.000	0.000	0.000
237	A	236	GLU	-1	-0.848	-0.932	24.922	-0.111	-0.111	0.000	0.000	0.000
238	A	237	PRO	0	0.044	0.016	26.024	-0.012	-0.012	0.000	0.000	0.000
239	A	238	LYS	1	0.892	0.943	20.586	0.185	0.185	0.000	0.000	0.000
240	A	239	TRP	0	0.011	0.009	21.486	-0.020	-0.020	0.000	0.000	0.000
241	A	240	LYS	1	1.014	1.020	21.738	0.115	0.115	0.000	0.000	0.000
242	A	241	THR	0	-0.026	-0.024	21.436	-0.017	-0.017	0.000	0.000	0.000
243	A	242	THR	0	0.046	0.015	16.121	-0.028	-0.028	0.000	0.000	0.000
244	A	243	VAL	0	0.021	0.017	17.495	-0.036	-0.036	0.000	0.000	0.000
245	A	244	THR	0	-0.017	-0.006	19.270	0.000	0.000	0.000	0.000	0.000
246	A	245	CYS	0	-0.052	0.004	15.485	-0.028	-0.028	0.000	0.000	0.000
247	A	246	LYS	1	0.853	0.913	13.065	0.396	0.396	0.000	0.000	0.000
248	A	247	LEU	0	-0.015	0.015	15.523	-0.006	-0.006	0.000	0.000	0.000
249	A	248	HIS	0	-0.043	-0.022	17.899	0.019	0.019	0.000	0.000	0.000
250	A	249	PHE	0	0.050	0.017	8.248	0.034	0.034	0.000	0.000	0.000
251	A	250	TYR	0	-0.009	-0.037	9.901	-0.043	-0.043	0.000	0.000	0.000
252	A	251	LYS	1	0.914	0.961	14.010	0.196	0.196	0.000	0.000	0.000
253	A	252	SER	0	-0.035	-0.021	14.263	0.017	0.017	0.000	0.000	0.000
254	A	253	LEU	0	0.030	0.021	8.564	0.046	0.046	0.000	0.000	0.000
255	A	254	SER	0	-0.049	-0.034	12.611	0.062	0.062	0.000	0.000	0.000
256	A	255	ALA	0	0.009	0.007	15.435	0.034	0.034	0.000	0.000	0.000
257	A	256	TYR	0	0.043	0.023	9.997	0.016	0.016	0.000	0.000	0.000
258	A	257	TYR	0	0.013	-0.002	7.849	0.087	0.087	0.000	0.000	0.000
259	A	258	HIS	0	-0.034	-0.016	14.620	0.034	0.034	0.000	0.000	0.000
260	A	259	GLY	0	0.027	0.007	17.733	0.013	0.013	0.000	0.000	0.000
261	A	260	LEU	0	-0.007	-0.007	12.646	0.013	0.013	0.000	0.000	0.000
262	A	261	HIS	0	-0.047	-0.017	17.234	0.010	0.010	0.000	0.000	0.000
263	A	262	LEU	0	-0.018	0.004	19.576	0.005	0.005	0.000	0.000	0.000
264	A	263	GLU	-1	-0.824	-0.883	18.685	0.044	0.044	0.000	0.000	0.000
265	A	264	GLU	-1	-0.995	-0.994	19.056	0.089	0.089	0.000	0.000	0.000
266	A	265	GLU	-1	-0.997	-0.992	22.099	0.028	0.028	0.000	0.000	0.000
267	A	266	ASN	0	-0.081	-0.045	24.890	-0.002	-0.002	0.000	0.000	0.000
268	A	267	ARG	1	0.899	0.958	25.525	0.003	0.003	0.000	0.000	0.000
269	A	268	VAL	0	0.088	0.026	24.368	-0.008	-0.008	0.000	0.000	0.000
270	A	269	GLY	0	0.071	0.049	25.507	-0.001	-0.001	0.000	0.000	0.000
271	A	270	GLU	-1	-0.878	-0.967	26.087	-0.026	-0.026	0.000	0.000	0.000
272	A	271	ALA	0	-0.006	-0.021	21.328	-0.009	-0.009	0.000	0.000	0.000
273	A	272	ILE	0	-0.013	0.009	21.507	-0.011	-0.011	0.000	0.000	0.000
274	A	273	ALA	0	0.052	0.032	22.807	-0.011	-0.011	0.000	0.000	0.000
275	A	274	PHE	0	-0.017	-0.029	20.274	-0.012	-0.012	0.000	0.000	0.000
276	A	275	LEU	0	-0.008	-0.003	16.221	-0.022	-0.022	0.000	0.000	0.000
277	A	276	ASP	-1	-0.894	-0.934	18.899	-0.104	-0.104	0.000	0.000	0.000
278	A	277	PHE	0	-0.011	-0.017	20.625	-0.019	-0.019	0.000	0.000	0.000
279	A	278	SER	0	-0.031	-0.034	15.243	-0.024	-0.024	0.000	0.000	0.000
280	A	279	MET	0	0.034	0.029	16.272	-0.038	-0.038	0.000	0.000	0.000
281	A	280	GLN	0	-0.025	-0.010	17.989	-0.020	-0.020	0.000	0.000	0.000
282	A	281	GLN	0	0.003	-0.004	17.999	-0.023	-0.023	0.000	0.000	0.000
283	A	282	LEU	0	0.030	0.024	12.550	-0.020	-0.020	0.000	0.000	0.000
284	A	283	ILE	0	0.017	0.004	16.048	-0.023	-0.023	0.000	0.000	0.000
285	A	284	SER	0	-0.035	-0.020	18.827	0.007	0.007	0.000	0.000	0.000
286	A	285	SER	0	-0.061	-0.042	15.677	-0.015	-0.015	0.000	0.000	0.000
287	A	286	LEU	0	0.002	0.013	15.266	-0.014	-0.014	0.000	0.000	0.000
288	A	287	PRO	0	-0.055	-0.025	17.954	-0.006	-0.006	0.000	0.000	0.000
289	A	288	PHE	0	-0.004	-0.005	19.264	0.015	0.015	0.000	0.000	0.000
290	A	289	LYS	1	0.971	0.986	14.843	0.296	0.296	0.000	0.000	0.000
291	A	290	THR	0	-0.031	-0.016	15.860	-0.040	-0.040	0.000	0.000	0.000
292	A	291	TRP	0	0.043	0.010	17.056	0.005	0.005	0.000	0.000	0.000
293	A	292	LEU	0	0.021	0.004	11.970	-0.007	-0.007	0.000	0.000	0.000
294	A	293	VAL	0	-0.020	0.005	11.362	-0.148	-0.148	0.000	0.000	0.000
295	A	294	GLU	-1	-0.914	-0.949	11.194	-0.366	-0.366	0.000	0.000	0.000
296	A	295	PHE	0	-0.106	-0.059	8.611	-0.011	-0.011	0.000	0.000	0.000
297	A	296	ILE	0	0.006	-0.008	6.828	-0.685	-0.685	0.000	0.000	0.000
298	A	297	ASP	-1	-0.853	-0.900	6.046	-0.332	-0.332	0.000	0.000	0.000
299	A	298	PHE	0	-0.001	-0.037	7.684	0.110	0.110	0.000	0.000	0.000
300	A	299	ASP	-1	-0.909	-0.951	10.660	-0.257	-0.257	0.000	0.000	0.000
301	A	300	GLY	0	0.071	0.033	8.417	0.085	0.085	0.000	0.000	0.000
302	A	301	PHE	0	-0.056	-0.037	8.059	0.097	0.097	0.000	0.000	0.000
303	A	302	LYS	1	0.924	0.947	9.347	0.280	0.280	0.000	0.000	0.000
304	A	303	GLU	-1	-0.932	-0.964	11.844	-0.065	-0.065	0.000	0.000	0.000
305	A	304	THR	0	-0.077	-0.034	9.242	0.087	0.087	0.000	0.000	0.000
306	A	305	LEU	0	-0.016	-0.004	11.638	0.050	0.050	0.000	0.000	0.000
307	A	306	GLU	-1	-0.835	-0.902	14.259	-0.092	-0.092	0.000	0.000	0.000
308	A	307	LYS	1	0.852	0.927	12.971	0.025	0.025	0.000	0.000	0.000
309	A	308	LYS	1	0.868	0.917	14.910	-0.018	-0.018	0.000	0.000	0.000
310	A	309	GLN	0	0.014	-0.011	16.870	-0.001	-0.001	0.000	0.000	0.000
311	A	310	LYS	1	0.891	0.951	19.220	0.040	0.040	0.000	0.000	0.000
312	A	311	GLU	-1	-0.942	-0.967	17.969	0.053	0.053	0.000	0.000	0.000
313	A	312	LEU	0	-0.005	-0.014	19.358	0.002	0.002	0.000	0.000	0.000
314	A	313	ILE	0	0.009	0.012	22.982	0.000	0.000	0.000	0.000	0.000
315	A	314	LYS	1	0.973	0.988	24.925	-0.018	-0.018	0.000	0.000	0.000
316	A	315	ASP	-1	-0.950	-0.964	24.850	0.025	0.025	0.000	0.000	0.000
317	A	316	ASN	0	-0.050	-0.060	27.503	-0.002	-0.002	0.000	0.000	0.000
318	A	317	ASP	-1	-0.845	-0.918	29.319	-0.017	-0.017	0.000	0.000	0.000
319	A	318	PHE	0	-0.129	-0.080	29.951	0.001	0.001	0.000	0.000	0.000
320	A	319	ILE	0	-0.068	-0.036	29.748	0.003	0.003	0.000	0.000	0.000
321	A	320	TYR	0	-0.036	0.000	28.909	0.003	0.003	0.000	0.000	0.000
322	A	321	HIS	0	0.009	0.014	31.316	-0.002	-0.002	0.000	0.000	0.000
323	A	322	GLU	-1	-0.934	-0.946	30.224	0.000	0.000	0.000	0.000	0.000
324	A	323	SER	0	-0.062	-0.029	31.539	-0.002	-0.002	0.000	0.000	0.000
325	A	324	VAL	0	0.045	0.015	27.158	0.001	0.001	0.000	0.000	0.000
326	A	325	PRO	0	-0.070	-0.030	28.363	-0.002	-0.002	0.000	0.000	0.000
327	A	326	ALA	0	0.004	0.007	29.081	-0.004	-0.004	0.000	0.000	0.000
328	A	327	VAL	0	-0.002	-0.004	28.229	-0.006	-0.006	0.000	0.000	0.000
329	A	328	VAL	0	-0.002	0.013	23.926	0.004	0.004	0.000	0.000	0.000
330	A	329	GLN	0	0.034	0.018	27.332	-0.007	-0.007	0.000	0.000	0.000
331	A	330	VAL	0	0.053	0.014	23.752	-0.002	-0.002	0.000	0.000	0.000
332	A	331	ASP	-1	-0.937	-0.972	24.386	-0.072	-0.072	0.000	0.000	0.000
333	A	332	SER	0	-0.049	-0.024	24.967	0.009	0.009	0.000	0.000	0.000
334	A	333	ILE	0	-0.075	-0.015	19.140	0.008	0.008	0.000	0.000	0.000
335	A	334	LYS	1	0.926	0.950	22.705	0.020	0.020	0.000	0.000	0.000
336	A	335	ALA	0	-0.005	-0.010	20.677	0.003	0.003	0.000	0.000	0.000
337	A	336	LEU	0	-0.031	-0.011	19.088	0.012	0.012	0.000	0.000	0.000
338	A	337	ASP	-1	-0.817	-0.913	19.323	-0.089	-0.089	0.000	0.000	0.000
339	A	338	ALA	0	-0.047	-0.031	18.031	0.014	0.014	0.000	0.000	0.000
340	A	339	ILE	0	-0.036	0.008	17.770	0.010	0.010	0.000	0.000	0.000
341	A	340	LYS	1	0.931	0.967	21.629	0.012	0.012	0.000	0.000	0.000
342	A	341	SER	0	0.021	0.011	25.215	0.005	0.005	0.000	0.000	0.000
343	A	342	PRO	0	-0.037	-0.002	26.829	0.004	0.004	0.000	0.000	0.000
344	A	343	THR	0	0.084	0.054	29.784	-0.003	-0.003	0.000	0.000	0.000
345	A	344	TRP	0	0.092	0.039	32.714	0.001	0.001	0.000	0.000	0.000
346	A	345	GLU	-1	-0.844	-0.944	33.704	-0.024	-0.024	0.000	0.000	0.000
347	A	346	LYS	1	0.931	0.962	33.295	0.016	0.016	0.000	0.000	0.000
348	A	347	ILE	0	-0.061	-0.015	29.051	0.003	0.003	0.000	0.000	0.000
349	A	348	LEU	0	-0.008	-0.009	32.830	0.002	0.002	0.000	0.000	0.000
350	A	349	GLU	-1	-0.957	-0.978	36.099	-0.007	-0.007	0.000	0.000	0.000
351	A	350	PRO	0	-0.054	-0.030	34.395	0.002	0.002	0.000	0.000	0.000
352	A	351	TYR	0	-0.004	-0.001	32.424	0.002	0.002	0.000	0.000	0.000
353	A	352	MET	0	-0.043	-0.001	39.010	0.000	0.000	0.000	0.000	0.000
354	A	353	GLN	0	0.060	0.011	42.173	-0.001	-0.001	0.000	0.000	0.000
355	A	354	ASP	-1	-0.891	-0.941	42.083	-0.002	-0.002	0.000	0.000	0.000
356	A	355	VAL	0	-0.055	-0.017	42.400	0.000	0.000	0.000	0.000	0.000
357	A	356	ALA	0	-0.006	-0.006	45.172	0.000	0.000	0.000	0.000	0.000
358	A	357	ASN	0	-0.018	-0.011	47.668	0.000	0.000	0.000	0.000	0.000
359	A	358	LYS	1	0.867	0.960	45.563	0.008	0.008	0.000	0.000	0.000
360	A	359	TYR	0	-0.012	-0.024	45.745	0.000	0.000	0.000	0.000	0.000
361	A	360	ASP	-1	-0.821	-0.878	50.739	-0.007	-0.007	0.000	0.000	0.000
362	A	361	SER	0	0.023	-0.008	53.363	0.000	0.000	0.000	0.000	0.000
363	A	362	LEU	0	-0.014	0.010	51.239	0.000	0.000	0.000	0.000	0.000
364	A	363	TYR	0	-0.029	-0.040	47.581	0.000	0.000	0.000	0.000	0.000
365	A	364	ARG	1	0.847	0.906	54.438	0.006	0.006	0.000	0.000	0.000
366	A	365	GLY	0	0.010	0.025	57.874	0.000	0.000	0.000	0.000	0.000
367	A	366	ILE	0	-0.068	-0.034	54.068	0.000	0.000	0.000	0.000	0.000
368	A	367	ILE	0	-0.034	-0.008	56.978	0.000	0.000	0.000	0.000	0.000
369	A	368	NME	0	-0.031	-0.012	58.642	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )