FMO DATABASE

FMODB ID: Q83ZY

Calculation Name: 1YXY-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YXY

Chain ID: A

ChEMBL ID:

UniProt ID: P65522

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	232
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2708252.469902
FMO2-HF: Nuclear repulsion	2621294.832935
FMO2-HF: Total energy	-86957.636967
FMO2-MP2: Total energy	-87209.8015

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.
-3.306	-2.376	6.008	-4.061	-2.876	-0.023

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 : -0.003 / q_NPA : -0.015

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	PRO	0	-0.009	0.027	3.638	0.822	1.876	0.002	-0.478	-0.578	0.000
4	A	6	THR	0	0.080	0.025	6.024	-0.077	-0.077	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.988	0.983	9.673	0.337	0.337	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.945	-0.964	12.033	-0.103	-0.103	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.972	0.978	9.584	0.044	0.044	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.006	0.010	8.213	0.042	0.042	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.023	-0.024	10.427	0.054	0.054	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.996	-0.989	13.644	0.011	0.011	0.000	0.000	0.000	0.000
11	A	13	GLN	0	-0.051	-0.024	10.176	0.045	0.045	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.038	-0.032	11.901	0.017	0.017	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.986	0.995	14.756	0.079	0.079	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.043	-0.012	18.147	0.017	0.017	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.024	0.025	18.343	0.016	0.016	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.042	-0.023	18.872	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.002	0.009	14.239	0.011	0.011	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.045	0.010	16.285	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.001	0.003	16.598	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	22	CYS	0	-0.059	-0.004	16.843	0.021	0.021	0.000	0.000	0.000	0.000
21	A	23	GLN	0	0.025	-0.004	18.070	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.073	0.026	20.327	0.007	0.007	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.039	-0.018	22.433	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.036	0.006	24.437	0.006	0.006	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.023	0.018	27.446	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	28	GLH	0	-0.040	-0.104	25.711	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	29	PRO	0	0.006	-0.004	29.013	0.003	0.003	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.006	-0.004	25.233	0.004	0.004	0.000	0.000	0.000	0.000
29	A	31	TYR	0	-0.004	0.010	23.320	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.022	0.020	24.241	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.900	-0.954	24.105	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.060	-0.038	24.271	0.001	0.001	0.000	0.000	0.000	0.000
33	A	35	GLY	0	-0.010	0.018	20.893	0.008	0.008	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.032	-0.012	20.155	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.041	-0.021	21.432	0.004	0.004	0.000	0.000	0.000	0.000
36	A	38	MET	0	0.002	-0.003	17.950	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.048	0.033	16.249	0.000	0.000	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.002	0.000	17.354	0.015	0.015	0.000	0.000	0.000	0.000
39	A	41	MET	0	-0.015	-0.002	19.663	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.043	0.008	14.767	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.913	0.962	16.715	-0.108	-0.108	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.002	0.000	17.991	0.003	0.003	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.008	0.000	17.258	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	46	GLN	0	0.053	0.028	13.896	0.038	0.038	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.964	-0.983	16.764	0.108	0.108	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.058	-0.018	20.063	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	49	GLY	0	-0.015	0.002	18.635	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.080	-0.030	16.455	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	51	VAL	0	0.022	0.013	14.111	0.023	0.023	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.041	0.008	11.575	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.018	0.005	11.618	0.024	0.024	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.771	0.883	12.164	0.130	0.130	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.016	0.001	12.835	0.047	0.047	0.000	0.000	0.000	0.000
54	A	56	ASN	0	0.098	0.036	14.283	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.031	-0.011	15.911	0.036	0.036	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.070	0.017	13.056	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.789	0.889	13.553	0.027	0.027	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.807	-0.902	15.242	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.027	-0.006	9.308	0.021	0.021	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.954	0.978	10.596	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.857	-0.922	11.653	0.128	0.128	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.016	-0.016	11.229	0.029	0.029	0.000	0.000	0.000	0.000
63	A	65	GLN	0	-0.027	-0.037	5.418	0.076	0.076	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.046	-0.002	9.550	0.117	0.117	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.094	-0.048	12.315	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.063	-0.033	10.574	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.872	-0.926	7.795	0.971	0.971	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.088	-0.035	7.355	0.019	0.019	0.000	0.000	0.000	0.000
69	A	71	PRO	0	-0.028	-0.003	6.508	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	72	ILE	0	0.011	-0.010	7.096	0.014	0.014	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.017	-0.010	8.446	-0.219	-0.219	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.017	-0.008	10.706	0.100	0.100	0.000	0.000	0.000	0.000
73	A	75	ILE	0	-0.048	-0.022	11.743	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.014	-0.008	14.627	0.028	0.028	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.832	0.928	17.364	0.109	0.109	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.875	0.939	20.960	0.112	0.112	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.860	-0.925	23.425	-0.087	-0.087	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.112	-0.104	22.306	0.006	0.006	0.000	0.000	0.000	0.000
79	A	81	PRO	0	0.036	0.045	28.105	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.053	-0.050	31.833	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	GLN	0	0.016	0.010	30.103	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.897	-0.958	30.290	-0.073	-0.073	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.058	-0.010	25.120	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	PHE	0	0.066	0.025	24.012	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.048	-0.021	18.871	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.018	-0.028	15.794	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.019	0.024	18.775	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.010	-0.021	20.949	0.006	0.006	0.000	0.000	0.000	0.000
89	A	91	MET	0	0.051	0.003	18.056	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	92	THR	0	0.012	0.027	17.679	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.760	-0.833	17.061	-0.170	-0.170	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.026	0.008	13.960	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.772	-0.863	12.951	-0.338	-0.338	0.000	0.000	0.000	0.000
94	A	96	GLN	0	-0.049	-0.031	12.741	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.029	-0.016	10.764	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.032	0.023	8.716	-0.161	-0.161	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.068	-0.029	7.938	-0.144	-0.144	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.063	-0.031	7.512	0.152	0.152	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.045	-0.002	2.098	-0.965	-2.926	5.109	-2.152	-0.995	-0.007
100	A	102	ILE	0	0.047	0.032	2.589	-3.153	-1.296	0.897	-1.417	-1.337	-0.016
101	A	103	ALA	0	0.008	0.000	4.743	-0.450	-0.470	0.000	-0.014	0.034	0.000
102	A	104	VAL	0	-0.018	-0.008	6.034	0.099	0.099	0.000	0.000	0.000	0.000
103	A	105	ILE	0	0.023	0.031	9.443	0.092	0.092	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.001	0.002	11.616	0.033	0.033	0.000	0.000	0.000	0.000
105	A	107	MET	0	0.005	-0.007	15.023	0.019	0.019	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.784	-0.848	18.216	-0.133	-0.133	0.000	0.000	0.000	0.000
107	A	109	CYS	0	-0.049	-0.029	20.539	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.041	-0.035	23.357	0.013	0.013	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.902	0.942	26.930	0.082	0.082	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.795	0.890	26.875	0.113	0.113	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.866	-0.923	29.605	-0.089	-0.089	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.821	0.882	22.507	0.164	0.164	0.000	0.000	0.000	0.000
113	A	115	HIS	0	-0.039	-0.021	27.381	0.004	0.004	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.813	-0.886	24.756	-0.144	-0.144	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.020	-0.003	28.071	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.065	-0.017	24.876	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.775	-0.849	28.664	-0.128	-0.128	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.044	0.006	22.763	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.021	0.009	24.175	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.076	-0.096	24.410	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	123	PHE	0	0.012	0.014	19.384	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	124	ILE	0	0.020	0.010	19.293	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.946	0.975	19.528	0.129	0.129	0.000	0.000	0.000	0.000
124	A	126	GLN	0	-0.009	0.000	20.721	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.020	-0.008	15.178	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.829	0.897	13.373	0.492	0.492	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.948	-0.963	16.671	-0.233	-0.233	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.794	0.903	16.041	0.255	0.255	0.000	0.000	0.000	0.000
129	A	131	TYR	0	-0.085	-0.087	11.733	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.059	0.041	12.947	-0.093	-0.093	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.099	-0.057	9.003	0.026	0.026	0.000	0.000	0.000	0.000
132	A	134	GLN	0	-0.060	-0.017	7.198	-0.412	-0.412	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.027	-0.008	8.622	0.275	0.275	0.000	0.000	0.000	0.000
134	A	136	LEU	0	0.018	-0.005	10.872	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	137	MET	0	-0.026	-0.018	13.665	0.036	0.036	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.032	0.005	15.943	0.009	0.009	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.782	-0.870	19.292	-0.199	-0.199	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.043	-0.021	21.205	0.010	0.010	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.042	-0.051	24.801	0.009	0.009	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.002	-0.014	28.250	0.009	0.009	0.000	0.000	0.000	0.000
141	A	143	PHE	0	0.063	0.003	28.802	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.901	-0.952	29.480	-0.105	-0.105	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.675	-0.798	27.029	-0.119	-0.119	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.026	0.016	25.051	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.016	-0.008	25.232	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.003	0.004	26.720	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.018	-0.002	22.072	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	150	HIS	0	-0.001	-0.003	21.983	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	151	GLN	0	-0.041	-0.024	23.095	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.064	-0.018	23.244	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	GLY	0	-0.001	0.002	20.465	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.052	-0.015	17.312	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.817	-0.889	14.076	-0.506	-0.506	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.015	-0.030	12.162	0.036	0.036	0.000	0.000	0.000	0.000
155	A	157	VAL	0	0.023	0.024	17.417	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.052	0.026	20.266	0.009	0.009	0.000	0.000	0.000	0.000
157	A	159	THR	0	-0.019	-0.026	21.048	0.005	0.005	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.049	-0.016	21.165	0.019	0.019	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.004	-0.002	23.669	0.011	0.011	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.063	-0.047	26.211	0.010	0.010	0.000	0.000	0.000	0.000
161	A	163	GLY	0	-0.030	-0.011	29.104	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.063	-0.032	27.843	0.008	0.008	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.006	-0.002	29.297	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	PRO	0	0.025	-0.003	32.009	0.002	0.002	0.000	0.000	0.000	0.000
165	A	167	TYR	0	-0.062	-0.056	30.271	0.005	0.005	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.015	0.011	31.882	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.884	0.941	33.069	0.063	0.063	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.001	-0.010	33.989	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.939	-0.960	36.341	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.009	0.002	34.938	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.044	0.024	32.725	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.044	0.025	28.608	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.816	-0.898	29.363	-0.073	-0.073	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.011	-0.032	29.748	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.029	0.026	31.017	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.018	0.013	27.942	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	ILE	0	0.019	-0.002	25.504	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.891	-0.942	27.448	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.017	-0.008	29.935	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.016	-0.018	25.022	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.003	0.003	25.624	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.884	0.938	26.732	0.064	0.064	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.049	-0.014	28.349	0.003	0.003	0.000	0.000	0.000	0.000
184	A	186	GLY	0	-0.021	0.008	26.360	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.021	-0.003	22.321	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.019	-0.010	18.229	0.008	0.008	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.005	-0.002	19.743	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.002	0.000	14.909	0.004	0.004	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.008	0.010	19.410	0.002	0.002	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.796	-0.925	19.096	-0.165	-0.165	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.060	0.038	22.712	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.820	0.907	25.600	0.070	0.070	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.005	0.021	23.959	0.005	0.005	0.000	0.000	0.000	0.000
194	A	196	HIS	0	0.008	-0.020	27.077	0.002	0.002	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.002	0.014	29.786	0.005	0.005	0.000	0.000	0.000	0.000
196	A	198	PRO	0	0.064	0.016	28.254	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.884	-0.945	29.338	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.917	-0.968	29.948	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.027	0.011	25.322	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.906	0.952	26.574	0.024	0.024	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.958	0.984	28.684	0.042	0.042	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.010	-0.007	24.875	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	205	ASN	0	0.002	-0.001	23.365	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.900	-0.948	25.620	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.090	-0.039	27.362	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.042	-0.004	25.056	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.026	-0.012	21.851	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.042	-0.025	17.272	0.004	0.004	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.024	0.009	17.372	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.002	0.004	18.390	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	VAL	0	0.000	0.009	16.966	0.006	0.006	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.004	0.001	19.616	0.006	0.006	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.040	0.008	20.936	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.041	0.025	22.509	0.010	0.010	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.036	-0.025	25.851	0.007	0.007	0.000	0.000	0.000	0.000
216	A	218	ILE	0	-0.018	-0.003	22.195	0.005	0.005	0.000	0.000	0.000	0.000
217	A	219	THR	0	-0.010	-0.037	20.721	0.007	0.007	0.000	0.000	0.000	0.000
218	A	220	ARG	0	-0.009	0.111	24.123	0.013	0.013	0.000	0.000	0.000	0.000
219	A	221	PRO	0	0.055	0.023	27.107	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.874	0.924	30.131	0.024	0.024	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.862	-0.942	28.675	-0.043	-0.043	0.000	0.000	0.000	0.000
222	A	224	ILE	0	-0.050	-0.015	28.138	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	ALA	0	0.009	-0.003	32.333	0.001	0.001	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.838	-0.914	34.630	-0.024	-0.024	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.953	0.983	29.830	0.030	0.030	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.032	-0.007	34.402	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	ILE	0	-0.027	-0.023	38.775	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.918	-0.970	40.093	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	231	ALA	0	-0.022	-0.005	41.078	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.065	-0.026	42.876	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.860	0.954	43.762	0.014	0.014	0.000	0.000	0.000	0.000
232	A	234	NME	0	0.007	0.008	47.167	0.000	0.000	0.000	0.000	0.000	0.000

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