FMO DATABASE

FMODB ID: R5N58

Calculation Name: 3LZC-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LZC

Chain ID: A

ChEMBL ID:

UniProt ID: O58832

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	343
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5318365.560022
FMO2-HF: Nuclear repulsion	5185183.606748
FMO2-HF: Total energy	-133181.953274
FMO2-MP2: Total energy	-133576.2192

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.
-0.602	0.773	0.022	-0.763	-0.633	-0.003

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 : -0.001 / q_NPA : -0.010

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	2	LEU	0	0.012	0.029	3.815	0.733	1.722	-0.007	-0.446	-0.536	-0.001
4	A	3	HIS	0	-0.099	-0.062	5.527	0.249	0.249	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.921	-0.960	3.600	-0.748	-0.362	0.029	-0.317	-0.097	-0.002
6	A	5	ILE	0	0.005	0.001	6.932	-0.253	-0.253	0.000	0.000	0.000	0.000
7	A	6	PRO	0	0.090	0.056	6.292	0.133	0.133	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.904	0.952	7.312	-0.236	-0.236	0.000	0.000	0.000	0.000
9	A	8	SER	0	0.046	0.014	8.458	0.019	0.019	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.941	-0.965	7.419	-1.200	-1.200	0.000	0.000	0.000	0.000
11	A	10	ILE	0	0.011	0.002	10.761	0.060	0.060	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.016	0.013	12.719	0.025	0.025	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.925	0.961	12.557	0.433	0.433	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.887	-0.966	14.886	-0.247	-0.247	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.006	0.014	16.978	0.022	0.022	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.950	0.972	18.089	0.082	0.082	0.000	0.000	0.000	0.000
17	A	16	ARG	1	0.845	0.935	16.963	0.232	0.232	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.044	-0.019	21.233	0.008	0.008	0.000	0.000	0.000	0.000
19	A	18	GLY	0	-0.016	0.006	22.921	0.010	0.010	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.049	-0.019	22.033	0.008	0.008	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.894	0.939	23.002	0.025	0.025	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.800	0.889	24.800	0.029	0.029	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.000	0.005	19.856	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	23	LEU	0	0.020	0.017	23.248	0.009	0.009	0.000	0.000	0.000	0.000
25	A	24	ILE	0	0.014	0.006	17.564	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	25	GLN	0	0.030	0.009	21.049	0.003	0.003	0.000	0.000	0.000	0.000
27	A	26	SER	0	0.033	0.008	19.307	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	27	PRO	0	-0.007	0.003	18.914	0.003	0.003	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.840	-0.925	21.006	0.019	0.019	0.000	0.000	0.000	0.000
30	A	29	GLY	0	-0.041	-0.025	19.473	0.009	0.009	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.001	0.008	14.161	0.008	0.008	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.831	0.925	17.653	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	32	ARG	1	0.996	0.985	17.660	-0.111	-0.111	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.852	-0.927	13.129	0.139	0.139	0.000	0.000	0.000	0.000
35	A	34	ALA	0	-0.034	-0.029	14.981	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.903	-0.950	17.384	0.042	0.042	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.873	-0.919	12.698	0.227	0.227	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.071	-0.043	12.517	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.010	-0.005	14.636	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.087	0.048	18.154	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.020	0.005	12.292	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.035	-0.037	15.161	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.852	-0.926	17.310	0.004	0.004	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.971	-0.975	16.822	0.099	0.099	0.000	0.000	0.000	0.000
45	A	44	ASN	0	-0.125	-0.061	15.828	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	45	ASN	0	-0.092	-0.054	19.358	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.035	-0.016	18.948	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.861	-0.916	22.161	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.006	-0.003	19.748	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	49	PHE	0	-0.005	0.012	23.000	0.006	0.006	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.035	0.009	20.627	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	51	HIS	0	-0.013	-0.024	23.831	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.028	0.010	25.284	0.004	0.004	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.933	-0.957	27.907	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.007	0.004	25.370	0.000	0.000	0.000	0.000	0.000	0.000
56	A	55	ASN	0	-0.001	-0.002	23.449	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	56	TYR	0	-0.027	-0.045	24.602	0.000	0.000	0.000	0.000	0.000	0.000
58	A	57	GLY	0	-0.025	-0.026	24.070	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	58	ALA	0	0.052	0.036	22.527	0.003	0.003	0.000	0.000	0.000	0.000
60	A	59	CYS	0	-0.092	-0.039	24.449	0.001	0.001	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.896	-0.961	27.038	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	61	PRO	0	-0.001	0.031	25.578	0.002	0.002	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.033	0.024	25.910	0.004	0.004	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.714	-0.851	27.182	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.908	0.950	28.387	0.040	0.040	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.873	-0.943	29.727	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.010	0.007	26.931	0.003	0.003	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.955	0.976	28.791	0.047	0.047	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.069	-0.035	31.684	0.002	0.002	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.016	0.001	29.678	0.003	0.003	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.013	0.001	31.400	0.002	0.002	0.000	0.000	0.000	0.000
72	A	71	CYS	0	-0.090	-0.015	26.089	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.790	-0.880	25.303	-0.054	-0.054	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.030	-0.027	22.294	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.050	-0.016	22.477	0.010	0.010	0.000	0.000	0.000	0.000
76	A	75	ILE	0	0.026	0.012	16.222	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	76	HIS	0	-0.032	-0.018	18.823	0.019	0.019	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.041	0.014	14.141	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.011	0.007	15.670	0.018	0.018	0.000	0.000	0.000	0.000
80	A	79	HIS	1	0.771	0.877	16.953	0.069	0.069	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.048	0.012	18.128	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	81	TYR	0	-0.002	0.011	19.365	0.020	0.020	0.000	0.000	0.000	0.000
83	A	82	MET	0	-0.007	0.024	22.209	0.003	0.003	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.973	0.975	25.790	0.077	0.077	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.040	-0.017	27.878	0.010	0.010	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.013	0.009	29.177	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.003	-0.018	25.272	0.002	0.002	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.982	-1.017	29.412	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	88	VAL	0	0.053	0.047	25.783	0.003	0.003	0.000	0.000	0.000	0.000
90	A	89	PRO	0	0.037	0.020	23.733	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	90	THR	0	-0.041	-0.017	21.158	0.009	0.009	0.000	0.000	0.000	0.000
92	A	91	ILE	0	0.029	0.017	15.409	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.053	-0.031	17.591	0.025	0.025	0.000	0.000	0.000	0.000
94	A	93	VAL	0	0.036	0.010	11.733	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.027	-0.005	13.983	0.044	0.044	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.028	0.025	12.712	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	96	PHE	0	0.007	-0.006	10.789	0.012	0.012	0.000	0.000	0.000	0.000
98	A	97	ALA	0	-0.005	0.008	11.457	0.034	0.034	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.974	0.962	5.815	-0.595	-0.595	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.043	-0.003	11.973	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.013	-0.005	15.351	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	101	VAL	0	0.037	-0.005	16.449	0.012	0.012	0.000	0.000	0.000	0.000
103	A	102	VAL	0	0.026	0.011	19.631	0.007	0.007	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.845	-0.915	19.245	0.006	0.006	0.000	0.000	0.000	0.000
105	A	104	ALA	0	0.007	-0.002	22.625	0.003	0.003	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.046	-0.016	23.842	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.934	0.958	23.520	0.017	0.017	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.966	-0.976	27.036	0.013	0.013	0.000	0.000	0.000	0.000
109	A	108	ASN	0	-0.030	-0.017	28.387	0.001	0.001	0.000	0.000	0.000	0.000
110	A	109	ILE	0	0.041	0.026	29.820	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.000	-0.007	31.737	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.808	-0.921	33.566	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	112	ILE	0	0.006	-0.004	28.961	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.989	0.997	33.355	0.019	0.019	0.000	0.000	0.000	0.000
115	A	114	LYS	1	0.822	0.936	36.209	0.008	0.008	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.021	-0.009	33.088	0.000	0.000	0.000	0.000	0.000	0.000
117	A	116	GLY	0	-0.009	0.017	37.305	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	117	ARG	1	0.928	0.955	36.908	0.036	0.036	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.896	0.950	35.598	0.046	0.046	0.000	0.000	0.000	0.000
120	A	119	ILE	0	-0.004	-0.001	30.699	0.002	0.002	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.023	0.001	31.188	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	121	VAL	0	0.015	0.022	25.523	0.004	0.004	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.051	-0.030	26.282	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	123	THR	0	0.026	-0.007	20.896	0.004	0.004	0.000	0.000	0.000	0.000
125	A	124	THR	0	-0.010	-0.005	21.582	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	125	ALA	0	0.034	-0.007	18.828	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	126	GLN	0	0.011	0.022	16.223	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	127	HIS	0	0.061	0.025	15.637	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.004	0.015	16.536	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	129	HIS	0	-0.021	-0.025	12.106	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	130	GLN	0	0.105	0.067	13.680	0.010	0.010	0.000	0.000	0.000	0.000
132	A	131	LEU	0	-0.045	-0.011	16.869	0.017	0.017	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.832	0.929	16.623	0.237	0.237	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.819	-0.915	15.640	-0.173	-0.173	0.000	0.000	0.000	0.000
135	A	134	ALA	0	-0.026	-0.007	19.818	0.016	0.016	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.898	0.944	22.520	0.104	0.104	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.903	-0.953	22.569	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	137	PHE	0	0.038	0.017	23.575	0.010	0.010	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.024	-0.012	25.228	0.007	0.007	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.884	-0.948	27.815	-0.072	-0.072	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.064	-0.013	27.502	0.006	0.006	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.944	-0.977	29.450	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	142	GLY	0	-0.066	-0.037	31.664	0.004	0.004	0.000	0.000	0.000	0.000
144	A	143	PHE	0	-0.108	-0.048	31.334	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.860	-0.918	32.650	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	145	VAL	0	0.019	0.002	27.289	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	SER	0	-0.075	-0.036	30.444	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	147	ILE	0	0.030	0.008	24.814	0.002	0.002	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.002	0.010	28.827	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.904	0.934	27.153	0.103	0.103	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.053	0.028	27.743	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.783	-0.879	30.014	-0.070	-0.070	0.000	0.000	0.000	0.000
153	A	152	SER	0	-0.059	-0.043	29.230	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.858	0.905	28.559	0.053	0.053	0.000	0.000	0.000	0.000
155	A	154	ILE	0	-0.095	-0.025	25.366	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	155	SER	0	0.024	0.008	21.132	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	TRP	0	-0.012	-0.013	16.832	0.005	0.005	0.000	0.000	0.000	0.000
158	A	157	PRO	0	0.007	-0.002	22.648	0.016	0.016	0.000	0.000	0.000	0.000
159	A	158	GLY	0	0.049	0.022	23.425	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	159	GLN	0	0.015	0.014	22.151	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	VAL	0	-0.018	-0.005	24.293	0.004	0.004	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.005	-0.013	24.658	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.001	0.003	27.602	0.004	0.004	0.000	0.000	0.000	0.000
164	A	163	CYS	0	-0.052	-0.023	30.139	0.002	0.002	0.000	0.000	0.000	0.000
165	A	164	ASN	0	-0.015	-0.018	30.300	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	165	TYR	0	0.099	0.048	30.211	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	166	SER	0	0.021	0.002	31.269	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	VAL	0	-0.049	-0.006	26.881	0.002	0.002	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.037	0.010	30.261	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.827	0.937	32.625	0.047	0.047	0.000	0.000	0.000	0.000
171	A	170	VAL	0	0.035	0.020	32.759	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	171	ARG	1	0.938	0.966	35.883	0.039	0.039	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.022	-0.016	36.131	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	173	GLU	-1	-0.880	-0.924	37.281	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.045	0.016	36.653	0.002	0.002	0.000	0.000	0.000	0.000
176	A	175	ILE	0	-0.029	-0.004	31.429	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.055	0.024	27.090	0.004	0.004	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.026	-0.021	25.734	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	178	ILE	0	0.041	0.026	21.997	0.006	0.006	0.000	0.000	0.000	0.000
180	A	179	GLY	0	0.002	0.005	22.890	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	180	SER	0	0.020	0.011	23.529	0.004	0.004	0.000	0.000	0.000	0.000
182	A	181	GLY	0	-0.030	-0.011	25.424	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	182	ILE	0	0.037	0.011	28.481	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	183	PHE	0	-0.002	-0.020	30.682	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	184	HIS	0	0.054	0.027	26.098	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	185	PRO	0	0.039	0.038	29.304	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	186	LEU	0	0.012	0.004	31.831	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.011	-0.003	33.767	0.000	0.000	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.005	-0.004	30.008	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	ALA	0	0.028	0.034	34.183	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	VAL	0	-0.029	-0.011	37.348	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.035	-0.006	36.214	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	THR	0	-0.079	-0.067	35.707	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.844	0.925	38.779	0.023	0.023	0.000	0.000	0.000	0.000
195	A	194	LYS	1	0.864	0.944	37.726	0.039	0.039	0.000	0.000	0.000	0.000
196	A	195	LYS	1	0.865	0.924	38.424	0.026	0.026	0.000	0.000	0.000	0.000
197	A	196	VAL	0	-0.018	-0.007	32.748	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.001	0.020	31.699	0.003	0.003	0.000	0.000	0.000	0.000
199	A	198	ALA	0	-0.042	-0.030	29.678	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	199	ILE	0	0.035	0.005	25.768	0.004	0.004	0.000	0.000	0.000	0.000
201	A	200	ASP	-1	-0.817	-0.896	24.237	0.008	0.008	0.000	0.000	0.000	0.000
202	A	201	PRO	0	-0.001	-0.018	20.076	0.003	0.003	0.000	0.000	0.000	0.000
203	A	202	TYR	0	-0.033	-0.018	17.360	0.010	0.010	0.000	0.000	0.000	0.000
204	A	203	THR	0	-0.012	-0.021	22.023	0.004	0.004	0.000	0.000	0.000	0.000
205	A	204	LYS	1	0.959	0.991	23.690	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	205	ALA	0	0.018	0.036	26.494	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	206	PHE	0	0.011	-0.005	28.892	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	207	SER	0	-0.030	-0.020	31.466	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	TRP	0	-0.008	0.002	33.944	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	209	ILE	0	-0.039	-0.019	33.448	0.002	0.002	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.778	-0.886	37.154	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	211	PRO	0	-0.009	-0.014	39.961	0.001	0.001	0.000	0.000	0.000	0.000
213	A	212	GLU	-1	-0.772	-0.852	41.170	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	213	ARG	1	0.869	0.909	39.600	0.006	0.006	0.000	0.000	0.000	0.000
215	A	214	PHE	0	-0.049	-0.023	39.840	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	ILE	0	0.064	0.015	42.446	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.914	0.936	44.924	0.006	0.006	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.919	0.963	41.478	0.004	0.004	0.000	0.000	0.000	0.000
219	A	218	ARG	1	0.788	0.874	42.334	0.013	0.013	0.000	0.000	0.000	0.000
220	A	219	TRP	0	0.067	0.035	46.191	0.000	0.000	0.000	0.000	0.000	0.000
221	A	220	ALA	0	0.000	0.008	49.234	0.000	0.000	0.000	0.000	0.000	0.000
222	A	221	GLN	0	-0.044	-0.025	46.264	0.000	0.000	0.000	0.000	0.000	0.000
223	A	222	ILE	0	0.029	0.010	48.345	0.000	0.000	0.000	0.000	0.000	0.000
224	A	223	ALA	0	-0.007	-0.001	51.029	0.000	0.000	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.931	0.961	50.024	0.004	0.004	0.000	0.000	0.000	0.000
226	A	225	ALA	0	-0.018	0.000	51.570	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	MET	0	-0.047	-0.031	53.685	0.000	0.000	0.000	0.000	0.000	0.000
228	A	227	ASP	-1	-0.898	-0.943	56.842	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	228	ALA	0	-0.039	0.005	55.104	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.939	0.959	57.094	0.008	0.008	0.000	0.000	0.000	0.000
231	A	230	LYS	1	0.870	0.962	56.109	0.007	0.007	0.000	0.000	0.000	0.000
232	A	231	PHE	0	0.050	0.016	50.908	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	GLY	0	-0.003	0.003	49.466	0.000	0.000	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.044	-0.032	46.686	0.000	0.000	0.000	0.000	0.000	0.000
235	A	234	ILE	0	0.025	0.011	41.488	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	VAL	0	-0.017	-0.005	41.121	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	236	SER	0	0.008	-0.010	36.054	0.001	0.001	0.000	0.000	0.000	0.000
238	A	237	ILE	0	-0.007	-0.023	36.748	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	238	LYS	1	0.839	0.933	31.298	0.023	0.023	0.000	0.000	0.000	0.000
240	A	239	LYS	1	0.840	0.896	30.892	0.056	0.056	0.000	0.000	0.000	0.000
241	A	240	GLY	0	0.022	0.020	30.994	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	241	GLN	0	-0.059	-0.061	31.165	0.002	0.002	0.000	0.000	0.000	0.000
243	A	242	LEU	0	0.008	0.028	34.655	0.003	0.003	0.000	0.000	0.000	0.000
244	A	243	ARG	1	0.834	0.901	37.730	0.030	0.030	0.000	0.000	0.000	0.000
245	A	244	LEU	0	0.038	0.016	40.545	0.002	0.002	0.000	0.000	0.000	0.000
246	A	245	ALA	0	-0.007	-0.013	43.637	0.002	0.002	0.000	0.000	0.000	0.000
247	A	246	GLU	-1	-0.820	-0.926	43.134	-0.025	-0.025	0.000	0.000	0.000	0.000
248	A	247	ALA	0	0.029	0.030	44.418	0.002	0.002	0.000	0.000	0.000	0.000
249	A	248	LYS	1	0.969	0.956	46.160	0.025	0.025	0.000	0.000	0.000	0.000
250	A	249	ARG	1	0.868	0.956	47.576	0.025	0.025	0.000	0.000	0.000	0.000
251	A	250	ILE	0	0.051	0.030	46.989	0.001	0.001	0.000	0.000	0.000	0.000
252	A	251	VAL	0	-0.007	0.002	49.893	0.001	0.001	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.929	0.961	52.211	0.021	0.021	0.000	0.000	0.000	0.000
254	A	253	LEU	0	-0.006	-0.003	52.292	0.001	0.001	0.000	0.000	0.000	0.000
255	A	254	LEU	0	0.034	0.010	51.415	0.001	0.001	0.000	0.000	0.000	0.000
256	A	255	LYS	1	0.941	0.978	55.381	0.015	0.015	0.000	0.000	0.000	0.000
257	A	256	LYS	1	0.853	0.949	57.895	0.015	0.015	0.000	0.000	0.000	0.000
258	A	257	HIS	0	0.030	0.012	57.836	0.000	0.000	0.000	0.000	0.000	0.000
259	A	258	GLY	0	0.037	0.026	59.873	0.001	0.001	0.000	0.000	0.000	0.000
260	A	259	ARG	1	0.933	0.984	56.596	0.011	0.011	0.000	0.000	0.000	0.000
261	A	260	GLU	-1	-0.967	-0.994	57.949	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	261	ALA	0	-0.005	-0.006	52.884	0.000	0.000	0.000	0.000	0.000	0.000
263	A	262	ARG	1	0.916	0.957	51.031	0.012	0.012	0.000	0.000	0.000	0.000
264	A	263	LEU	0	-0.028	-0.003	45.912	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	ILE	0	-0.024	-0.011	45.128	0.000	0.000	0.000	0.000	0.000	0.000
266	A	265	VAL	0	0.016	0.010	42.155	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	266	MET	0	0.001	0.014	40.057	0.001	0.001	0.000	0.000	0.000	0.000
268	A	267	ASN	0	0.085	0.047	33.833	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	268	ASP	-1	-0.814	-0.893	33.319	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	269	VAL	0	-0.017	-0.028	36.098	0.002	0.002	0.000	0.000	0.000	0.000
271	A	270	ASN	0	-0.010	-0.025	37.870	0.002	0.002	0.000	0.000	0.000	0.000
272	A	271	TYR	0	0.105	0.041	40.111	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	272	HIS	0	0.023	0.018	42.549	0.000	0.000	0.000	0.000	0.000	0.000
274	A	273	LYS	1	0.910	0.956	38.306	0.008	0.008	0.000	0.000	0.000	0.000
275	A	274	LEU	0	-0.067	-0.052	44.187	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	275	GLU	-1	-0.907	-0.933	46.964	0.000	0.000	0.000	0.000	0.000	0.000
277	A	276	GLY	0	0.023	0.022	49.318	0.000	0.000	0.000	0.000	0.000	0.000
278	A	277	PHE	0	-0.061	-0.031	47.884	0.000	0.000	0.000	0.000	0.000	0.000
279	A	278	PRO	0	-0.008	-0.024	52.579	0.000	0.000	0.000	0.000	0.000	0.000
280	A	279	PHE	0	-0.068	-0.023	50.854	0.000	0.000	0.000	0.000	0.000	0.000
281	A	280	GLU	-1	-0.762	-0.903	53.105	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	281	ALA	0	0.028	0.012	50.659	0.000	0.000	0.000	0.000	0.000	0.000
283	A	282	TYR	0	-0.006	-0.008	46.225	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	283	VAL	0	0.009	0.011	45.387	0.000	0.000	0.000	0.000	0.000	0.000
285	A	284	VAL	0	0.002	0.009	39.494	0.000	0.000	0.000	0.000	0.000	0.000
286	A	285	VAL	0	-0.002	-0.002	41.402	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	286	ALA	0	0.026	0.000	36.983	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	287	CYS	0	0.002	0.016	32.082	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	288	PRO	0	0.058	0.026	34.895	0.003	0.003	0.000	0.000	0.000	0.000
290	A	289	ARG	1	0.926	0.950	29.178	0.022	0.022	0.000	0.000	0.000	0.000
291	A	290	VAL	0	-0.017	-0.005	34.919	0.003	0.003	0.000	0.000	0.000	0.000
292	A	291	PRO	0	-0.008	-0.002	37.259	0.002	0.002	0.000	0.000	0.000	0.000
293	A	292	LEU	0	-0.069	-0.036	37.592	0.002	0.002	0.000	0.000	0.000	0.000
294	A	293	ASP	-1	-0.877	-0.943	33.470	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	294	ASP	-1	-0.803	-0.903	36.639	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	295	TYR	0	-0.037	-0.020	33.048	0.002	0.002	0.000	0.000	0.000	0.000
297	A	296	GLY	0	-0.030	-0.008	39.249	0.001	0.001	0.000	0.000	0.000	0.000
298	A	297	ALA	0	-0.047	-0.017	40.324	0.001	0.001	0.000	0.000	0.000	0.000
299	A	298	TRP	0	-0.055	-0.027	40.002	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	299	ARG	1	0.935	0.975	44.497	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	300	LYS	1	0.885	0.962	47.805	0.004	0.004	0.000	0.000	0.000	0.000
302	A	301	PRO	0	0.004	0.005	47.592	0.000	0.000	0.000	0.000	0.000	0.000
303	A	302	VAL	0	0.014	0.020	43.124	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	303	LEU	0	-0.015	-0.019	45.132	0.000	0.000	0.000	0.000	0.000	0.000
305	A	304	THR	0	0.010	0.008	41.082	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	305	PRO	0	0.035	-0.010	42.506	0.001	0.001	0.000	0.000	0.000	0.000
307	A	306	LYS	1	0.877	0.945	42.319	0.029	0.029	0.000	0.000	0.000	0.000
308	A	307	GLU	-1	-0.688	-0.818	44.447	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	308	VAL	0	-0.011	0.009	47.590	0.001	0.001	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.856	-0.931	48.362	-0.022	-0.022	0.000	0.000	0.000	0.000
311	A	310	ILE	0	0.013	0.017	48.186	0.001	0.001	0.000	0.000	0.000	0.000
312	A	311	LEU	0	-0.001	0.027	52.010	0.001	0.001	0.000	0.000	0.000	0.000
313	A	312	LEU	0	-0.128	-0.069	53.916	0.001	0.001	0.000	0.000	0.000	0.000
314	A	313	GLY	0	0.036	0.021	55.600	0.000	0.000	0.000	0.000	0.000	0.000
315	A	314	LEU	0	-0.071	-0.050	53.968	0.000	0.000	0.000	0.000	0.000	0.000
316	A	315	ARG	1	0.816	0.905	47.040	0.022	0.022	0.000	0.000	0.000	0.000
317	A	316	GLU	-1	-0.891	-0.938	52.424	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	317	GLU	-1	-0.890	-0.942	48.916	-0.019	-0.019	0.000	0.000	0.000	0.000
319	A	318	TYR	0	-0.080	-0.069	41.966	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	319	GLU	-1	-0.844	-0.925	43.493	-0.028	-0.028	0.000	0.000	0.000	0.000
321	A	320	PHE	0	0.008	-0.002	35.557	0.001	0.001	0.000	0.000	0.000	0.000
322	A	321	ASP	-1	-0.843	-0.913	39.848	-0.030	-0.030	0.000	0.000	0.000	0.000
323	A	322	GLU	-1	-0.843	-0.931	35.117	-0.044	-0.044	0.000	0.000	0.000	0.000
324	A	323	ILE	0	-0.048	-0.026	33.433	0.001	0.001	0.000	0.000	0.000	0.000
325	A	324	LEU	0	-0.001	-0.002	33.914	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	325	GLY	0	-0.013	-0.008	33.165	0.001	0.001	0.000	0.000	0.000	0.000
327	A	326	GLY	0	-0.008	0.000	34.223	0.002	0.002	0.000	0.000	0.000	0.000
328	A	327	PRO	0	0.039	-0.002	33.280	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	328	ARG	1	0.785	0.881	25.722	0.118	0.118	0.000	0.000	0.000	0.000
330	A	329	GLU	-1	-0.931	-0.964	30.034	-0.090	-0.090	0.000	0.000	0.000	0.000
331	A	330	SER	0	0.004	0.002	24.672	0.001	0.001	0.000	0.000	0.000	0.000
332	A	331	ASP	-1	-0.844	-0.917	22.200	-0.136	-0.136	0.000	0.000	0.000	0.000
333	A	332	GLU	-1	-0.799	-0.895	19.091	-0.194	-0.194	0.000	0.000	0.000	0.000
334	A	333	PRO	0	0.023	0.013	15.190	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	334	PHE	0	0.002	-0.014	13.286	0.042	0.042	0.000	0.000	0.000	0.000
336	A	335	GLY	0	0.077	0.026	11.210	-0.133	-0.133	0.000	0.000	0.000	0.000
337	A	336	ILE	0	-0.022	0.003	10.965	0.102	0.102	0.000	0.000	0.000	0.000
338	A	337	SER	0	-0.018	0.001	13.523	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	338	ILE	0	0.045	0.018	17.132	0.016	0.016	0.000	0.000	0.000	0.000
340	A	339	HIS	1	0.775	0.887	19.684	0.164	0.164	0.000	0.000	0.000	0.000
341	A	340	SER	0	0.080	0.026	23.351	0.002	0.002	0.000	0.000	0.000	0.000
342	A	341	THR	0	-0.107	-0.035	26.653	0.001	0.001	0.000	0.000	0.000	0.000
343	A	342	ARG	0	0.094	0.053	29.514	-0.021	-0.021	0.000	0.000	0.000	0.000

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