FMO DATABASE

FMODB ID: V2111

Calculation Name: 2Z9O-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z9O

Chain ID: A

ChEMBL ID:

UniProt ID: P03856

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	225
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2791241.532612
FMO2-HF: Nuclear repulsion	2699534.466805
FMO2-HF: Total energy	-91707.065807
FMO2-MP2: Total energy	-91975.716696

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:20:ACE )

Summations of interaction energy for fragment #1(A:20: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.
1.063	1.685	4.221	-2.747	-2.095	-0.01

Interaction energy analysis for fragmet #1(A:20:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : -0.004

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	22	ASN	0	0.008	0.016	3.848	0.984	1.795	-0.005	-0.364	-0.442	0.000
4	A	23	ASP	-1	-0.704	-0.862	5.026	0.001	0.086	0.000	-0.004	-0.081	0.000
5	A	24	LEU	0	0.000	-0.003	7.065	0.114	0.114	0.000	0.000	0.000	0.000
6	A	25	THR	0	-0.031	-0.036	8.636	0.045	0.045	0.000	0.000	0.000	0.000
7	A	26	GLU	-1	-0.904	-0.938	4.024	0.463	0.652	0.003	-0.090	-0.102	0.000
8	A	27	ALA	0	-0.004	0.013	8.760	0.105	0.105	0.000	0.000	0.000	0.000
9	A	28	ALA	0	0.048	0.020	11.770	0.024	0.024	0.000	0.000	0.000	0.000
10	A	29	TYR	0	-0.043	-0.054	10.981	0.059	0.059	0.000	0.000	0.000	0.000
11	A	30	SER	0	-0.011	-0.014	13.078	0.027	0.027	0.000	0.000	0.000	0.000
12	A	31	LEU	0	-0.101	-0.008	14.516	0.009	0.009	0.000	0.000	0.000	0.000
13	A	32	SER	0	0.043	0.005	17.895	0.000	0.000	0.000	0.000	0.000	0.000
14	A	33	ARG	1	0.950	0.966	21.236	0.005	0.005	0.000	0.000	0.000	0.000
15	A	34	ASP	-1	-0.834	-0.963	22.586	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	35	GLN	0	-0.045	-0.016	20.839	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.863	0.971	16.548	0.010	0.010	0.000	0.000	0.000	0.000
18	A	37	ARG	1	0.860	0.981	20.582	0.024	0.024	0.000	0.000	0.000	0.000
19	A	38	MET	0	-0.030	-0.004	23.928	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	39	LEU	0	0.001	-0.015	17.850	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	40	TYR	0	0.030	0.027	22.160	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	41	LEU	0	0.075	0.029	23.382	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	42	PHE	0	-0.028	-0.007	23.350	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	43	VAL	0	0.008	-0.011	20.210	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	44	ASP	-1	-1.057	-1.009	23.363	-0.090	-0.090	0.000	0.000	0.000	0.000
26	A	45	GLN	0	0.007	-0.027	26.367	0.006	0.006	0.000	0.000	0.000	0.000
27	A	46	ILE	0	-0.089	0.007	23.472	0.001	0.001	0.000	0.000	0.000	0.000
28	A	47	ARG	1	0.893	0.928	23.995	0.119	0.119	0.000	0.000	0.000	0.000
29	A	48	NME	0	0.037	0.035	27.768	0.007	0.007	0.000	0.000	0.000	0.000
30	A	56	ACE	0	-0.024	-0.026	25.261	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	57	ASP	-1	-0.890	-0.954	25.996	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	58	GLY	0	-0.016	-0.006	27.423	0.000	0.000	0.000	0.000	0.000	0.000
33	A	59	ILE	0	-0.062	-0.021	27.889	0.001	0.001	0.000	0.000	0.000	0.000
34	A	60	CYS	0	0.026	0.020	28.593	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	61	GLU	-1	-0.818	-0.892	30.680	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	62	ILE	0	-0.043	-0.034	28.340	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	63	HIS	0	0.003	0.004	31.601	0.008	0.008	0.000	0.000	0.000	0.000
38	A	64	VAL	0	-0.002	0.001	33.561	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	65	ALA	0	0.019	0.013	34.739	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	66	LYS	1	0.971	1.000	31.964	0.054	0.054	0.000	0.000	0.000	0.000
41	A	67	TYR	0	0.009	-0.011	27.662	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	68	ALA	0	-0.014	-0.040	31.976	0.000	0.000	0.000	0.000	0.000	0.000
43	A	69	GLU	-1	-0.869	-0.928	34.795	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	70	ILE	0	-0.021	0.016	28.524	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	71	PHE	0	-0.104	-0.067	25.950	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	72	GLY	0	-0.004	0.017	31.454	0.004	0.004	0.000	0.000	0.000	0.000
47	A	73	LEU	0	-0.011	-0.015	32.710	0.003	0.003	0.000	0.000	0.000	0.000
48	A	74	THR	0	0.042	0.027	36.314	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	75	SER	0	0.065	-0.002	37.160	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	76	ALA	0	-0.029	-0.002	37.822	0.001	0.001	0.000	0.000	0.000	0.000
51	A	77	GLU	-1	-0.818	-0.921	35.520	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	78	ALA	0	0.036	0.031	33.297	0.001	0.001	0.000	0.000	0.000	0.000
53	A	79	SER	0	-0.056	-0.032	33.168	0.001	0.001	0.000	0.000	0.000	0.000
54	A	80	LYS	1	0.944	0.967	33.667	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	81	ASP	-1	-0.853	-0.922	29.855	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	82	ILE	0	0.019	0.021	29.489	0.002	0.002	0.000	0.000	0.000	0.000
57	A	83	ARG	1	0.895	0.945	29.654	0.001	0.001	0.000	0.000	0.000	0.000
58	A	84	GLN	0	0.003	-0.013	29.274	0.003	0.003	0.000	0.000	0.000	0.000
59	A	85	ALA	0	0.052	0.044	25.712	0.004	0.004	0.000	0.000	0.000	0.000
60	A	86	LEU	0	0.072	0.026	25.758	0.004	0.004	0.000	0.000	0.000	0.000
61	A	87	LYS	1	0.909	0.954	26.629	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	88	SER	0	-0.001	-0.014	24.285	0.007	0.007	0.000	0.000	0.000	0.000
63	A	89	PHE	0	-0.069	-0.038	19.497	0.008	0.008	0.000	0.000	0.000	0.000
64	A	90	ALA	0	-0.083	-0.042	23.117	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	91	GLY	0	0.013	-0.014	22.896	0.002	0.002	0.000	0.000	0.000	0.000
66	A	92	LYS	1	0.894	0.986	18.487	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	93	GLU	-1	-0.877	-0.976	16.522	0.080	0.080	0.000	0.000	0.000	0.000
68	A	94	VAL	0	-0.096	-0.020	11.766	0.014	0.014	0.000	0.000	0.000	0.000
69	A	95	VAL	0	0.022	0.002	10.250	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	96	PHE	0	-0.040	-0.014	9.031	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	97	TYR	0	0.014	-0.017	6.876	0.118	0.118	0.000	0.000	0.000	0.000
72	A	98	ARG	1	0.819	0.898	8.959	-0.081	-0.081	0.000	0.000	0.000	0.000
73	A	99	PRO	0	-0.064	0.001	9.283	0.069	0.069	0.000	0.000	0.000	0.000
74	A	100	GLU	-1	-0.788	-0.893	11.029	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	101	GLU	-1	-0.971	-1.007	14.579	0.044	0.044	0.000	0.000	0.000	0.000
76	A	102	ASP	-1	-1.070	-1.015	12.691	0.285	0.285	0.000	0.000	0.000	0.000
77	A	103	ALA	0	0.033	0.003	15.791	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	104	GLY	0	-0.001	0.015	17.863	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	105	ASP	-1	-0.994	-0.976	16.593	0.252	0.252	0.000	0.000	0.000	0.000
80	A	106	GLU	-1	-1.025	-1.034	16.594	0.171	0.171	0.000	0.000	0.000	0.000
81	A	107	LYS	1	0.916	0.969	9.615	-0.638	-0.638	0.000	0.000	0.000	0.000
82	A	108	GLY	0	0.094	0.043	13.288	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	109	TYR	0	-0.103	-0.054	12.084	0.025	0.025	0.000	0.000	0.000	0.000
84	A	110	GLU	-1	-0.781	-0.900	13.208	-0.068	-0.068	0.000	0.000	0.000	0.000
85	A	111	SER	0	-0.061	-0.018	13.553	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	112	PHE	0	0.036	0.014	14.686	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	113	PRO	0	0.038	0.049	17.132	0.002	0.002	0.000	0.000	0.000	0.000
88	A	114	TRP	0	0.017	-0.011	14.766	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	115	PHE	0	-0.050	-0.040	19.900	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	116	ILE	0	0.030	0.049	23.592	0.008	0.008	0.000	0.000	0.000	0.000
91	A	117	LYS	1	0.966	0.979	25.575	0.023	0.023	0.000	0.000	0.000	0.000
92	A	118	ARG	1	0.951	0.984	25.793	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	119	ALA	0	-0.029	-0.018	29.444	0.004	0.004	0.000	0.000	0.000	0.000
94	A	120	HIS	1	0.908	0.971	32.827	0.004	0.004	0.000	0.000	0.000	0.000
95	A	121	SER	0	0.007	0.002	35.217	0.001	0.001	0.000	0.000	0.000	0.000
96	A	122	PRO	0	-0.013	0.005	38.980	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	123	SER	0	0.060	0.041	40.847	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	124	ARG	1	0.959	0.970	36.449	0.016	0.016	0.000	0.000	0.000	0.000
99	A	125	GLY	0	-0.001	-0.015	40.298	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	126	LEU	0	0.001	0.009	35.904	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	127	TYR	0	-0.066	-0.044	32.261	0.005	0.005	0.000	0.000	0.000	0.000
102	A	128	SER	0	0.011	-0.021	32.576	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	129	VAL	0	-0.041	-0.034	27.067	0.005	0.005	0.000	0.000	0.000	0.000
104	A	130	HIS	0	-0.020	0.002	28.072	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	131	ILE	0	0.094	0.031	22.054	0.005	0.005	0.000	0.000	0.000	0.000
106	A	132	ASN	0	0.035	0.029	20.801	0.006	0.006	0.000	0.000	0.000	0.000
107	A	133	PRO	0	0.036	-0.017	21.624	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	134	TYR	0	0.015	0.000	18.489	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	135	LEU	0	0.061	0.029	15.539	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	136	ILE	0	-0.002	0.025	17.568	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	137	PRO	0	-0.026	-0.015	17.801	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	138	PHE	0	0.033	0.020	11.726	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	139	PHE	0	0.002	-0.004	15.683	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	140	ILE	0	0.033	0.028	17.773	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	141	GLY	0	0.014	0.008	14.842	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	142	LEU	0	-0.010	-0.018	14.402	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	143	GLN	0	0.018	0.039	16.419	0.009	0.009	0.000	0.000	0.000	0.000
118	A	144	ASN	0	-0.019	-0.021	16.136	0.033	0.033	0.000	0.000	0.000	0.000
119	A	145	ARG	1	0.878	0.908	9.884	0.584	0.584	0.000	0.000	0.000	0.000
120	A	146	PHE	0	-0.069	-0.052	16.440	0.026	0.026	0.000	0.000	0.000	0.000
121	A	147	THR	0	-0.005	0.019	19.433	0.024	0.024	0.000	0.000	0.000	0.000
122	A	148	GLN	0	-0.013	0.006	16.374	0.009	0.009	0.000	0.000	0.000	0.000
123	A	149	PHE	0	-0.030	-0.023	13.781	0.018	0.018	0.000	0.000	0.000	0.000
124	A	150	ARG	1	0.805	0.895	17.693	0.083	0.083	0.000	0.000	0.000	0.000
125	A	151	LEU	0	0.047	0.026	15.332	0.018	0.018	0.000	0.000	0.000	0.000
126	A	152	SER	0	0.008	-0.019	18.612	0.017	0.017	0.000	0.000	0.000	0.000
127	A	153	GLU	-1	-0.911	-0.939	21.543	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	154	THR	0	-0.017	-0.009	16.966	0.001	0.001	0.000	0.000	0.000	0.000
129	A	155	LYS	1	0.862	0.937	19.776	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	156	GLU	-1	-0.821	-0.904	17.946	0.035	0.035	0.000	0.000	0.000	0.000
131	A	157	ILE	0	-0.042	-0.029	12.727	0.012	0.012	0.000	0.000	0.000	0.000
132	A	158	THR	0	0.044	0.002	12.593	0.001	0.001	0.000	0.000	0.000	0.000
133	A	159	ASN	0	0.078	0.043	11.244	0.110	0.110	0.000	0.000	0.000	0.000
134	A	160	PRO	0	0.122	0.039	6.103	-0.113	-0.113	0.000	0.000	0.000	0.000
135	A	161	TYR	0	0.001	-0.013	6.751	-0.115	-0.115	0.000	0.000	0.000	0.000
136	A	162	ALA	0	-0.058	-0.026	8.589	-0.135	-0.135	0.000	0.000	0.000	0.000
137	A	163	MET	0	-0.065	0.001	8.656	-0.057	-0.057	0.000	0.000	0.000	0.000
138	A	164	ARG	1	0.893	0.946	2.784	0.257	-0.452	3.083	-1.295	-1.078	-0.003
139	A	165	LEU	0	0.023	-0.001	8.203	-0.085	-0.085	0.000	0.000	0.000	0.000
140	A	166	TYR	0	-0.009	-0.032	11.305	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	167	GLU	-1	-0.798	-0.885	10.514	-0.472	-0.472	0.000	0.000	0.000	0.000
142	A	168	SER	0	-0.028	0.003	10.529	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	169	LEU	0	-0.031	-0.023	12.919	0.010	0.010	0.000	0.000	0.000	0.000
144	A	170	CYS	0	-0.015	0.007	15.874	0.006	0.006	0.000	0.000	0.000	0.000
145	A	171	GLN	0	0.004	0.010	14.907	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	172	TYR	0	-0.052	-0.034	15.321	0.002	0.002	0.000	0.000	0.000	0.000
147	A	173	ARG	1	0.894	0.965	19.936	0.121	0.121	0.000	0.000	0.000	0.000
148	A	174	LYS	1	0.953	0.997	22.269	0.047	0.047	0.000	0.000	0.000	0.000
149	A	175	PRO	0	0.006	0.000	25.828	0.002	0.002	0.000	0.000	0.000	0.000
150	A	176	ASP	-1	-0.822	-0.919	28.010	-0.051	-0.051	0.000	0.000	0.000	0.000
151	A	177	GLY	0	-0.063	-0.029	25.296	0.005	0.005	0.000	0.000	0.000	0.000
152	A	178	SER	0	-0.017	-0.025	25.299	0.008	0.008	0.000	0.000	0.000	0.000
153	A	179	GLY	0	-0.002	-0.005	23.643	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	180	ILE	0	-0.019	0.005	23.519	0.009	0.009	0.000	0.000	0.000	0.000
155	A	181	VAL	0	0.017	0.019	18.174	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	182	SER	0	-0.030	-0.014	20.496	0.018	0.018	0.000	0.000	0.000	0.000
157	A	183	LEU	0	0.008	0.017	14.512	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	184	LYS	1	0.934	0.945	16.994	0.020	0.020	0.000	0.000	0.000	0.000
159	A	185	ILE	0	0.078	0.035	15.549	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	186	ASP	-1	-0.846	-0.925	14.309	0.114	0.114	0.000	0.000	0.000	0.000
161	A	187	TRP	0	-0.050	-0.025	11.859	0.011	0.011	0.000	0.000	0.000	0.000
162	A	188	ILE	0	-0.020	-0.022	11.226	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	189	ILE	0	-0.025	-0.016	9.666	0.030	0.030	0.000	0.000	0.000	0.000
164	A	190	GLU	-1	-0.851	-0.900	8.968	0.242	0.242	0.000	0.000	0.000	0.000
165	A	191	ARG	1	0.911	0.974	6.764	0.485	0.485	0.000	0.000	0.000	0.000
166	A	192	TYR	0	-0.064	-0.053	5.522	-0.208	-0.208	0.000	0.000	0.000	0.000
167	A	193	GLN	0	0.008	-0.016	2.813	-1.066	-0.820	1.140	-0.994	-0.392	-0.007
168	A	194	LEU	0	-0.053	-0.016	5.837	0.263	0.263	0.000	0.000	0.000	0.000
169	A	195	PRO	0	0.010	0.015	8.814	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	196	GLN	0	0.125	0.051	11.416	-0.096	-0.096	0.000	0.000	0.000	0.000
171	A	197	SER	0	0.042	0.018	14.244	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	198	TYR	0	-0.061	-0.039	12.906	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	199	GLN	0	0.040	-0.010	15.011	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	200	ARG	1	0.892	0.982	16.893	-0.179	-0.179	0.000	0.000	0.000	0.000
175	A	201	MET	0	0.007	-0.019	19.584	0.003	0.003	0.000	0.000	0.000	0.000
176	A	202	PRO	0	-0.029	-0.028	20.451	0.004	0.004	0.000	0.000	0.000	0.000
177	A	203	ASP	-1	-0.856	-0.926	18.454	0.183	0.183	0.000	0.000	0.000	0.000
178	A	204	PHE	0	0.049	0.015	14.514	0.008	0.008	0.000	0.000	0.000	0.000
179	A	205	ARG	1	0.784	0.863	17.126	-0.089	-0.089	0.000	0.000	0.000	0.000
180	A	206	ARG	1	0.994	1.006	19.521	-0.156	-0.156	0.000	0.000	0.000	0.000
181	A	207	ARG	1	0.881	0.945	15.736	-0.222	-0.222	0.000	0.000	0.000	0.000
182	A	208	PHE	0	0.053	0.031	10.210	0.015	0.015	0.000	0.000	0.000	0.000
183	A	209	LEU	0	-0.013	-0.010	14.854	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	210	GLN	0	-0.007	0.002	17.267	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	211	VAL	0	0.020	0.016	15.381	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	212	CYS	0	0.024	0.020	12.529	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	213	VAL	0	0.038	0.037	15.775	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	214	ASN	0	-0.055	-0.032	18.553	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	215	GLU	-1	-0.878	-0.942	15.976	0.126	0.126	0.000	0.000	0.000	0.000
190	A	216	ILE	0	-0.082	-0.056	14.637	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	217	ASN	0	-0.002	-0.011	18.403	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	218	SER	0	0.020	0.015	21.115	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	219	ARG	1	0.843	0.936	18.227	-0.085	-0.085	0.000	0.000	0.000	0.000
194	A	220	THR	0	0.045	0.065	17.110	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	221	PRO	0	0.029	0.016	20.109	0.010	0.010	0.000	0.000	0.000	0.000
196	A	222	MET	0	-0.008	0.009	18.184	0.002	0.002	0.000	0.000	0.000	0.000
197	A	223	ARG	1	0.919	0.964	22.021	0.005	0.005	0.000	0.000	0.000	0.000
198	A	224	LEU	0	-0.074	-0.036	18.029	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	225	SER	0	0.050	0.034	22.275	0.008	0.008	0.000	0.000	0.000	0.000
200	A	226	TYR	0	0.003	-0.026	21.223	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	227	ILE	0	0.041	0.034	23.234	0.004	0.004	0.000	0.000	0.000	0.000
202	A	228	GLU	-1	-0.803	-0.870	22.789	0.072	0.072	0.000	0.000	0.000	0.000
203	A	229	LYS	1	0.988	0.998	23.940	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	230	LYS	1	0.926	0.954	24.959	-0.045	-0.045	0.000	0.000	0.000	0.000
205	A	231	LYS	1	0.970	1.002	26.978	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	232	GLY	0	0.067	0.032	28.822	0.001	0.001	0.000	0.000	0.000	0.000
207	A	233	ARG	1	0.911	0.941	30.188	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	234	GLN	0	0.086	0.055	21.874	0.004	0.004	0.000	0.000	0.000	0.000
209	A	235	THR	0	-0.010	-0.041	23.159	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	236	THR	0	-0.017	0.020	21.917	0.004	0.004	0.000	0.000	0.000	0.000
211	A	237	HIS	0	-0.007	0.001	20.012	0.002	0.002	0.000	0.000	0.000	0.000
212	A	238	ILE	0	0.017	0.028	18.176	0.006	0.006	0.000	0.000	0.000	0.000
213	A	239	VAL	0	-0.024	-0.017	19.793	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	240	PHE	0	0.070	0.024	16.281	0.008	0.008	0.000	0.000	0.000	0.000
215	A	241	SER	0	-0.007	-0.028	21.337	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	242	PHE	0	0.031	0.000	19.077	0.012	0.012	0.000	0.000	0.000	0.000
217	A	243	ARG	1	0.918	0.948	23.250	0.001	0.001	0.000	0.000	0.000	0.000
218	A	244	ASP	-1	-0.773	-0.885	24.689	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	245	ILE	0	-0.006	-0.023	25.580	0.003	0.003	0.000	0.000	0.000	0.000
220	A	246	THR	0	-0.085	-0.040	26.753	0.003	0.003	0.000	0.000	0.000	0.000
221	A	247	SER	0	-0.006	0.002	29.237	0.001	0.001	0.000	0.000	0.000	0.000
222	A	248	MET	0	-0.055	0.005	28.915	0.000	0.000	0.000	0.000	0.000	0.000
223	A	249	THR	0	-0.020	-0.019	32.176	0.000	0.000	0.000	0.000	0.000	0.000
224	A	250	THR	0	-0.046	-0.028	33.689	0.002	0.002	0.000	0.000	0.000	0.000
225	A	251	GLY	-1	-0.930	-0.945	30.547	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:ACE )