FMO DATABASE

FMODB ID: 53ZVZ

Calculation Name: 1ZXO-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZXO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A1P1

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	268
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3372698.895318
FMO2-HF: Nuclear repulsion	3270465.916214
FMO2-HF: Total energy	-102232.979104
FMO2-MP2: Total energy	-102530.875359

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:3:ACE )

Summations of interaction energy for fragment #1(A:3: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.
0.872	3.292	0.672	-1.166	-1.925	-0.001

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.002

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	5	ALA	0	-0.046	-0.013	3.837	1.291	2.012	-0.005	-0.294	-0.422	0.000
4	A	6	ASP	-1	-0.853	-0.919	6.620	-0.456	-0.456	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.045	-0.030	10.376	0.135	0.135	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.092	0.033	13.050	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	9	SER	0	-0.096	-0.052	16.804	0.024	0.024	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.041	0.009	18.132	0.008	0.008	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.908	0.959	15.041	0.070	0.070	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.041	0.055	10.414	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.949	-0.986	11.366	-0.214	-0.214	0.000	0.000	0.000	0.000
12	A	14	TRP	0	0.056	0.029	5.064	-0.160	-0.160	0.000	0.000	0.000	0.000
13	A	15	CYS	0	-0.020	-0.040	5.823	0.166	0.166	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.004	0.028	2.735	-0.587	-0.328	0.237	-0.299	-0.198	0.000
15	A	17	VAL	0	0.035	0.012	2.578	-0.868	-0.435	0.381	-0.327	-0.487	-0.001
16	A	18	LEU	0	-0.018	-0.014	4.551	0.494	0.697	0.000	-0.013	-0.189	0.000
17	A	19	ASN	0	0.039	-0.013	7.238	-0.118	-0.118	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.019	0.030	9.579	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.007	-0.002	9.856	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.023	-0.001	7.522	0.106	0.106	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.032	0.038	7.458	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.949	0.949	8.502	-0.449	-0.449	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.953	0.996	8.274	0.141	0.141	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.012	0.006	8.617	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.028	-0.031	11.472	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.002	0.033	11.254	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	LYS	1	1.014	0.982	13.838	-0.062	-0.062	0.000	0.000	0.000	0.000
28	A	30	GLY	0	-0.064	-0.030	14.948	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.028	0.023	11.207	0.026	0.026	0.000	0.000	0.000	0.000
30	A	32	ASN	0	0.013	-0.005	15.271	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	33	PRO	0	0.108	0.071	16.190	0.024	0.024	0.000	0.000	0.000	0.000
32	A	34	PHE	0	-0.093	-0.035	18.961	0.015	0.015	0.000	0.000	0.000	0.000
33	A	35	PHE	0	-0.024	-0.033	21.187	0.009	0.009	0.000	0.000	0.000	0.000
34	A	36	GLN	0	-0.032	-0.018	17.479	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	37	SER	0	0.095	0.039	20.762	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.793	-0.924	17.711	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.772	-0.883	18.222	0.027	0.027	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.966	-0.965	19.082	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.162	-0.101	13.765	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	42	GLN	0	0.014	0.009	14.679	0.026	0.026	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.046	-0.016	16.187	0.026	0.026	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.886	0.947	15.211	0.045	0.045	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.021	-0.022	9.797	0.011	0.011	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.048	0.001	12.513	0.060	0.060	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.022	-0.006	14.312	0.011	0.011	0.000	0.000	0.000	0.000
46	A	48	NME	0	-0.100	-0.042	12.545	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	60	ACE	0	0.021	-0.016	6.081	0.008	0.008	0.000	0.000	0.000	0.000
48	A	61	VAL	0	-0.043	0.005	3.291	-0.071	0.423	0.057	-0.144	-0.407	0.000
49	A	62	TYR	0	0.039	0.015	3.935	0.728	1.038	0.002	-0.089	-0.222	0.000
50	A	63	PHE	0	0.003	0.008	5.523	-0.570	-0.570	0.000	0.000	0.000	0.000
51	A	64	TYR	0	0.011	-0.004	7.985	0.129	0.129	0.000	0.000	0.000	0.000
52	A	65	GLY	0	0.049	-0.002	10.897	0.052	0.052	0.000	0.000	0.000	0.000
53	A	66	ALA	0	0.022	-0.010	13.381	0.016	0.016	0.000	0.000	0.000	0.000
54	A	67	GLY	0	-0.043	-0.014	17.104	0.019	0.019	0.000	0.000	0.000	0.000
55	A	68	CYS	0	-0.031	-0.010	14.774	0.020	0.020	0.000	0.000	0.000	0.000
56	A	69	THR	0	0.054	0.015	16.826	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	70	PRO	0	0.028	0.001	18.448	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	71	GLU	-1	-0.933	-0.955	19.485	-0.104	-0.104	0.000	0.000	0.000	0.000
59	A	72	LYS	1	0.925	0.955	19.307	0.123	0.123	0.000	0.000	0.000	0.000
60	A	73	ALA	0	0.022	0.021	15.496	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	74	PRO	0	-0.081	-0.059	15.106	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	75	VAL	0	0.041	0.027	16.957	0.021	0.021	0.000	0.000	0.000	0.000
63	A	76	LEU	0	0.031	0.016	10.490	0.020	0.020	0.000	0.000	0.000	0.000
64	A	77	ARG	1	0.897	0.935	11.519	0.274	0.274	0.000	0.000	0.000	0.000
65	A	78	ARG	1	0.949	1.008	12.602	0.102	0.102	0.000	0.000	0.000	0.000
66	A	79	ALA	0	0.091	0.047	14.067	0.030	0.030	0.000	0.000	0.000	0.000
67	A	80	ILE	0	-0.077	-0.046	6.339	0.008	0.008	0.000	0.000	0.000	0.000
68	A	81	ALA	0	-0.047	-0.020	9.920	0.088	0.088	0.000	0.000	0.000	0.000
69	A	82	ASP	-1	-0.884	-0.937	11.892	0.091	0.091	0.000	0.000	0.000	0.000
70	A	83	SER	0	-0.049	-0.016	12.036	0.011	0.011	0.000	0.000	0.000	0.000
71	A	84	LEU	0	-0.045	-0.029	6.227	0.070	0.070	0.000	0.000	0.000	0.000
72	A	85	PRO	0	0.010	0.017	10.038	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	86	VAL	0	-0.011	-0.012	5.800	0.190	0.190	0.000	0.000	0.000	0.000
74	A	87	ILE	0	-0.004	0.010	8.853	-0.121	-0.121	0.000	0.000	0.000	0.000
75	A	88	GLY	0	0.021	0.009	8.317	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	89	ASN	0	-0.014	-0.016	8.254	0.021	0.021	0.000	0.000	0.000	0.000
77	A	90	ILE	0	0.040	0.021	7.988	-0.191	-0.191	0.000	0.000	0.000	0.000
78	A	91	LYS	1	0.854	0.934	8.266	0.738	0.738	0.000	0.000	0.000	0.000
79	A	92	ALA	0	0.024	0.008	9.074	-0.142	-0.142	0.000	0.000	0.000	0.000
80	A	93	ASN	0	-0.049	-0.026	11.530	0.059	0.059	0.000	0.000	0.000	0.000
81	A	94	SER	0	0.025	0.008	13.554	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	95	ASP	-1	-0.781	-0.896	14.241	-0.318	-0.318	0.000	0.000	0.000	0.000
83	A	96	MET	0	0.002	0.001	15.845	0.004	0.004	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.035	-0.019	14.172	0.005	0.005	0.000	0.000	0.000	0.000
85	A	98	ALA	0	0.075	0.035	12.305	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	99	ALA	0	0.004	0.008	13.815	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	100	ALA	0	0.023	-0.022	16.969	0.024	0.024	0.000	0.000	0.000	0.000
88	A	101	HIS	0	0.010	0.035	13.241	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	102	GLY	0	0.008	0.028	14.796	0.015	0.015	0.000	0.000	0.000	0.000
90	A	103	LEU	0	-0.098	-0.069	15.353	0.043	0.043	0.000	0.000	0.000	0.000
91	A	104	CYS	0	-0.043	0.006	18.716	0.036	0.036	0.000	0.000	0.000	0.000
92	A	105	GLY	0	0.034	0.025	16.578	0.024	0.024	0.000	0.000	0.000	0.000
93	A	106	GLN	0	-0.028	-0.028	17.005	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	107	LYS	1	0.899	0.952	19.542	0.150	0.150	0.000	0.000	0.000	0.000
95	A	108	ALA	0	0.055	0.039	22.427	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	109	GLY	0	-0.005	-0.018	24.086	0.005	0.005	0.000	0.000	0.000	0.000
97	A	110	ILE	0	0.000	0.006	24.806	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	111	ALA	0	0.013	0.032	20.507	0.001	0.001	0.000	0.000	0.000	0.000
99	A	112	CYS	0	-0.012	-0.001	22.597	0.015	0.015	0.000	0.000	0.000	0.000
100	A	113	ILE	0	-0.035	-0.009	18.497	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	114	LEU	0	0.006	-0.009	22.528	0.012	0.012	0.000	0.000	0.000	0.000
102	A	115	GLY	0	0.024	0.018	22.285	0.006	0.006	0.000	0.000	0.000	0.000
103	A	116	THR	0	-0.031	-0.023	23.099	0.009	0.009	0.000	0.000	0.000	0.000
104	A	117	GLY	0	0.041	-0.006	24.422	0.011	0.011	0.000	0.000	0.000	0.000
105	A	118	SER	0	-0.104	-0.027	24.440	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	119	ASN	0	0.089	0.029	22.325	0.011	0.011	0.000	0.000	0.000	0.000
107	A	120	SER	0	0.009	-0.008	25.077	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	121	CYS	0	-0.044	-0.016	22.018	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	122	PHE	0	-0.007	0.005	24.846	0.000	0.000	0.000	0.000	0.000	0.000
110	A	123	TYR	0	-0.009	-0.003	17.483	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	124	ASN	0	0.073	0.014	22.637	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	125	GLY	0	0.038	0.004	21.222	0.011	0.011	0.000	0.000	0.000	0.000
113	A	126	LYS	1	0.830	0.938	18.958	0.181	0.181	0.000	0.000	0.000	0.000
114	A	127	GLU	-1	-0.873	-0.951	18.221	-0.234	-0.234	0.000	0.000	0.000	0.000
115	A	128	ILE	0	0.006	-0.001	18.835	0.009	0.009	0.000	0.000	0.000	0.000
116	A	129	VAL	0	-0.024	0.010	21.997	0.007	0.007	0.000	0.000	0.000	0.000
117	A	130	SER	0	0.010	-0.003	25.643	0.010	0.010	0.000	0.000	0.000	0.000
118	A	131	ASN	0	0.009	-0.024	24.365	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	132	ILE	0	0.006	0.034	26.490	0.007	0.007	0.000	0.000	0.000	0.000
120	A	133	SER	0	-0.036	-0.031	27.442	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	134	PRO	0	-0.021	0.002	26.904	0.010	0.010	0.000	0.000	0.000	0.000
122	A	135	LEU	0	-0.026	0.005	28.637	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	136	GLY	0	0.076	0.035	29.130	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	137	PHE	0	-0.011	-0.021	29.812	0.002	0.002	0.000	0.000	0.000	0.000
125	A	138	ILE	0	-0.023	-0.001	31.340	0.005	0.005	0.000	0.000	0.000	0.000
126	A	139	LEU	0	-0.020	-0.017	34.125	0.002	0.002	0.000	0.000	0.000	0.000
127	A	140	GLY	0	0.026	-0.010	33.284	0.002	0.002	0.000	0.000	0.000	0.000
128	A	141	ASP	-1	-0.887	-0.937	28.003	-0.101	-0.101	0.000	0.000	0.000	0.000
129	A	142	GLU	-1	-0.832	-0.923	30.753	-0.080	-0.080	0.000	0.000	0.000	0.000
130	A	143	GLY	0	0.057	0.039	31.560	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	144	SER	0	-0.030	-0.010	27.662	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	145	GLY	0	0.025	-0.017	27.190	0.006	0.006	0.000	0.000	0.000	0.000
133	A	146	ALA	0	-0.023	-0.004	28.196	0.007	0.007	0.000	0.000	0.000	0.000
134	A	147	VAL	0	-0.028	-0.019	29.911	0.007	0.007	0.000	0.000	0.000	0.000
135	A	148	LEU	0	0.038	0.025	30.882	0.005	0.005	0.000	0.000	0.000	0.000
136	A	149	GLY	0	0.082	0.050	32.751	0.005	0.005	0.000	0.000	0.000	0.000
137	A	150	LYS	1	0.878	0.951	34.172	0.057	0.057	0.000	0.000	0.000	0.000
138	A	151	LEU	0	-0.029	-0.012	36.090	0.002	0.002	0.000	0.000	0.000	0.000
139	A	152	LEU	0	0.028	0.032	35.699	0.003	0.003	0.000	0.000	0.000	0.000
140	A	153	VAL	0	-0.069	-0.046	37.133	0.003	0.003	0.000	0.000	0.000	0.000
141	A	154	GLY	0	-0.018	-0.015	39.215	0.002	0.002	0.000	0.000	0.000	0.000
142	A	155	ASP	-1	-0.852	-0.946	41.681	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	156	ILE	0	-0.005	0.003	40.253	0.002	0.002	0.000	0.000	0.000	0.000
144	A	157	LEU	0	-0.059	-0.024	42.426	0.003	0.003	0.000	0.000	0.000	0.000
145	A	158	LYS	1	0.900	0.943	44.981	0.031	0.031	0.000	0.000	0.000	0.000
146	A	159	ASN	0	-0.038	-0.021	47.344	0.000	0.000	0.000	0.000	0.000	0.000
147	A	160	GLN	0	-0.038	0.002	47.102	0.001	0.001	0.000	0.000	0.000	0.000
148	A	161	LEU	0	-0.009	-0.014	43.287	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	162	PRO	0	0.013	0.009	47.210	0.001	0.001	0.000	0.000	0.000	0.000
150	A	163	ALA	0	0.035	0.022	48.951	0.000	0.000	0.000	0.000	0.000	0.000
151	A	164	THR	0	0.038	0.008	49.547	0.000	0.000	0.000	0.000	0.000	0.000
152	A	165	LEU	0	0.055	0.036	42.817	0.000	0.000	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.963	0.979	44.290	0.020	0.020	0.000	0.000	0.000	0.000
154	A	167	GLU	-1	-0.967	-0.985	45.119	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	168	GLU	-1	-0.889	-0.964	42.439	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	169	PHE	0	-0.015	-0.016	37.590	0.000	0.000	0.000	0.000	0.000	0.000
157	A	170	LEU	0	-0.040	-0.018	40.648	0.000	0.000	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.965	1.013	42.151	0.011	0.011	0.000	0.000	0.000	0.000
159	A	172	GLN	0	-0.070	-0.045	35.923	0.002	0.002	0.000	0.000	0.000	0.000
160	A	173	PHE	0	-0.073	-0.046	32.909	0.000	0.000	0.000	0.000	0.000	0.000
161	A	174	ASP	-1	-0.911	-0.940	37.752	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.035	-0.007	36.160	0.000	0.000	0.000	0.000	0.000	0.000
163	A	176	THR	0	0.057	0.021	40.621	0.000	0.000	0.000	0.000	0.000	0.000
164	A	177	PRO	0	0.060	0.011	42.872	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	178	PRO	0	-0.032	-0.034	43.621	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	179	GLU	-1	-0.905	-0.952	38.688	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	180	ILE	0	-0.020	-0.001	38.516	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	181	ILE	0	-0.029	-0.014	38.872	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	182	ASP	-1	-0.902	-0.971	39.263	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	183	ARG	1	0.955	0.978	31.104	0.029	0.029	0.000	0.000	0.000	0.000
171	A	184	VAL	0	-0.067	-0.020	34.606	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	185	TYR	0	-0.077	-0.049	35.825	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	186	ARG	1	0.948	0.970	37.107	0.026	0.026	0.000	0.000	0.000	0.000
174	A	187	GLN	0	0.015	0.035	34.054	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	188	PRO	0	-0.017	-0.010	29.581	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	189	PHE	0	-0.084	-0.048	24.845	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	190	PRO	0	0.108	0.069	29.261	0.000	0.000	0.000	0.000	0.000	0.000
178	A	191	ASN	0	0.041	0.005	25.881	0.006	0.006	0.000	0.000	0.000	0.000
179	A	192	ARG	1	0.916	0.945	21.770	0.081	0.081	0.000	0.000	0.000	0.000
180	A	193	PHE	0	0.080	0.062	27.217	0.002	0.002	0.000	0.000	0.000	0.000
181	A	194	LEU	0	-0.030	-0.002	30.463	0.002	0.002	0.000	0.000	0.000	0.000
182	A	195	ALA	0	0.046	0.023	26.981	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	196	SER	0	-0.100	-0.053	28.663	0.002	0.002	0.000	0.000	0.000	0.000
184	A	197	LEU	0	0.062	0.024	29.713	0.004	0.004	0.000	0.000	0.000	0.000
185	A	198	SER	0	-0.023	-0.007	29.525	0.002	0.002	0.000	0.000	0.000	0.000
186	A	199	PRO	0	0.005	-0.016	29.299	0.001	0.001	0.000	0.000	0.000	0.000
187	A	200	PHE	0	0.018	0.020	31.880	0.001	0.001	0.000	0.000	0.000	0.000
188	A	201	ILE	0	-0.016	-0.011	34.009	0.002	0.002	0.000	0.000	0.000	0.000
189	A	202	ALA	0	-0.010	-0.016	32.110	0.002	0.002	0.000	0.000	0.000	0.000
190	A	203	GLN	0	-0.043	-0.020	32.950	0.003	0.003	0.000	0.000	0.000	0.000
191	A	204	HIS	1	0.932	0.978	36.559	0.028	0.028	0.000	0.000	0.000	0.000
192	A	205	LEU	0	-0.063	-0.018	34.712	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	206	GLU	-1	-0.874	-0.940	39.322	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	207	GLU	-1	-0.913	-0.958	42.788	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	208	PRO	0	-0.025	-0.029	43.313	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	209	ALA	0	0.017	0.020	44.650	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	210	ILE	0	0.060	0.028	38.817	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	211	ARG	1	0.920	0.945	38.491	0.040	0.040	0.000	0.000	0.000	0.000
199	A	212	GLN	0	-0.033	-0.028	39.243	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	213	LEU	0	0.007	0.019	38.398	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	214	VAL	0	-0.014	-0.006	34.016	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	215	MET	0	0.027	0.025	36.090	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	216	ASN	0	0.051	0.033	37.552	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	217	SER	0	-0.013	-0.005	35.011	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	218	PHE	0	0.003	-0.014	30.299	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	219	ILE	0	-0.045	-0.017	34.658	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	220	ALA	0	-0.018	-0.015	36.555	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	221	PHE	0	0.029	0.016	27.520	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	222	PHE	0	0.027	-0.015	31.450	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	223	ARG	1	0.867	0.932	34.379	0.057	0.057	0.000	0.000	0.000	0.000
211	A	224	ARG	1	0.878	0.926	35.410	0.069	0.069	0.000	0.000	0.000	0.000
212	A	225	ASN	0	-0.015	0.011	30.054	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	226	VAL	0	0.063	0.039	28.991	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	227	MET	0	-0.120	-0.039	31.493	0.002	0.002	0.000	0.000	0.000	0.000
215	A	228	GLN	0	-0.006	0.004	33.211	0.001	0.001	0.000	0.000	0.000	0.000
216	A	229	TYR	0	0.048	0.021	27.666	0.000	0.000	0.000	0.000	0.000	0.000
217	A	230	ASP	-1	-0.857	-0.931	32.532	-0.077	-0.077	0.000	0.000	0.000	0.000
218	A	231	TYR	0	-0.001	-0.017	32.626	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	232	LYS	1	0.893	0.952	33.680	0.061	0.061	0.000	0.000	0.000	0.000
220	A	233	GLN	0	-0.023	-0.015	33.475	0.004	0.004	0.000	0.000	0.000	0.000
221	A	234	TYR	0	-0.007	0.006	27.950	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	235	PRO	0	-0.017	0.005	26.621	0.004	0.004	0.000	0.000	0.000	0.000
223	A	236	VAL	0	0.037	0.002	26.896	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	237	HIS	0	0.018	0.036	22.728	0.012	0.012	0.000	0.000	0.000	0.000
225	A	238	PHE	0	0.020	0.006	23.672	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	239	ILE	0	0.048	0.010	17.638	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	240	GLY	0	0.032	0.019	20.479	0.003	0.003	0.000	0.000	0.000	0.000
228	A	241	SER	0	-0.021	-0.021	21.374	0.008	0.008	0.000	0.000	0.000	0.000
229	A	242	ILE	0	0.021	0.028	22.737	0.013	0.013	0.000	0.000	0.000	0.000
230	A	243	ALA	0	0.012	0.008	23.899	0.007	0.007	0.000	0.000	0.000	0.000
231	A	244	TYR	0	-0.065	-0.035	23.253	0.003	0.003	0.000	0.000	0.000	0.000
232	A	245	CYS	0	-0.025	-0.014	25.229	0.009	0.009	0.000	0.000	0.000	0.000
233	A	246	TYR	0	0.043	0.035	27.667	0.008	0.008	0.000	0.000	0.000	0.000
234	A	247	LYS	1	1.000	1.006	25.178	0.082	0.082	0.000	0.000	0.000	0.000
235	A	248	GLU	-1	-0.936	-0.981	29.581	-0.056	-0.056	0.000	0.000	0.000	0.000
236	A	249	ILE	0	0.035	-0.008	33.261	0.000	0.000	0.000	0.000	0.000	0.000
237	A	250	LEU	0	0.002	0.018	27.821	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	251	GLN	0	0.003	-0.001	31.835	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	252	ASP	-1	-0.908	-0.936	33.245	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	253	ALA	0	0.027	0.013	34.813	0.003	0.003	0.000	0.000	0.000	0.000
241	A	254	ALA	0	-0.107	-0.041	33.397	0.001	0.001	0.000	0.000	0.000	0.000
242	A	255	ARG	1	0.956	0.985	35.550	0.052	0.052	0.000	0.000	0.000	0.000
243	A	256	GLN	0	0.007	-0.002	38.822	0.002	0.002	0.000	0.000	0.000	0.000
244	A	257	THR	0	-0.074	-0.043	36.304	0.002	0.002	0.000	0.000	0.000	0.000
245	A	258	GLY	0	0.015	0.019	39.112	0.000	0.000	0.000	0.000	0.000	0.000
246	A	259	ILE	0	0.009	-0.006	32.562	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	260	GLN	0	-0.014	0.000	32.714	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	261	ILE	0	-0.011	0.008	27.653	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	262	GLY	0	0.016	-0.004	26.916	0.005	0.005	0.000	0.000	0.000	0.000
250	A	263	LYS	1	0.875	0.928	18.374	0.215	0.215	0.000	0.000	0.000	0.000
251	A	264	ILE	0	0.031	0.032	23.426	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	265	LEU	0	-0.023	-0.004	17.375	0.015	0.015	0.000	0.000	0.000	0.000
253	A	266	GLN	0	0.028	0.002	19.433	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	267	SER	0	0.030	0.002	14.377	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	268	PRO	0	0.051	0.014	13.480	0.021	0.021	0.000	0.000	0.000	0.000
256	A	269	MET	0	0.016	0.019	7.853	-0.116	-0.116	0.000	0.000	0.000	0.000
257	A	270	GLU	-1	-0.914	-0.959	10.876	-0.235	-0.235	0.000	0.000	0.000	0.000
258	A	271	GLY	0	-0.018	-0.017	12.600	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	272	LEU	0	-0.018	-0.001	8.861	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	273	ILE	0	-0.010	-0.015	7.483	-0.171	-0.171	0.000	0.000	0.000	0.000
261	A	274	GLN	0	-0.043	-0.022	9.157	0.041	0.041	0.000	0.000	0.000	0.000
262	A	275	TYR	0	-0.027	0.007	10.844	0.064	0.064	0.000	0.000	0.000	0.000
263	A	276	HIS	0	-0.017	-0.021	6.885	0.085	0.085	0.000	0.000	0.000	0.000
264	A	277	SER	0	-0.010	0.008	8.698	0.046	0.046	0.000	0.000	0.000	0.000
265	A	278	GLN	0	-0.036	-0.002	10.640	0.099	0.099	0.000	0.000	0.000	0.000
266	A	279	LEU	0	0.000	-0.010	10.117	0.070	0.070	0.000	0.000	0.000	0.000
267	A	280	SER	0	-0.048	-0.037	7.089	-0.200	-0.200	0.000	0.000	0.000	0.000
268	A	281	NME	0	0.024	0.033	8.035	0.149	0.149	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )