FMO DATABASE

FMODB ID: 66LLZ

Calculation Name: 3HJL-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HJL

Chain ID: A

ChEMBL ID:

UniProt ID: O66891

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	323
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3665811.230549
FMO2-HF: Nuclear repulsion	3540144.941959
FMO2-HF: Total energy	-125666.28859
FMO2-MP2: Total energy	-126037.7359

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:4:ACE )

Summations of interaction energy for fragment #1(A:4: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.
0.206	1.262	-0.005	-0.528	-0.523	-0.001

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.001

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	6	SER	0	0.012	0.013	3.855	0.798	1.854	-0.005	-0.528	-0.523	-0.001
4	A	7	ALA	0	0.012	-0.013	5.977	0.141	0.141	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.021	0.023	6.454	0.025	0.025	0.000	0.000	0.000	0.000
6	A	9	SER	0	0.078	0.039	7.771	0.246	0.246	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.935	0.973	9.679	0.313	0.313	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.011	0.007	11.311	0.072	0.072	0.000	0.000	0.000	0.000
9	A	12	GLN	0	0.060	0.018	10.449	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.828	0.907	13.626	0.236	0.236	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.015	-0.002	15.678	0.040	0.040	0.000	0.000	0.000	0.000
12	A	15	ALA	0	-0.002	-0.001	16.641	0.031	0.031	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.037	0.019	17.343	0.029	0.029	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.013	-0.010	19.582	0.029	0.029	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.054	-0.021	21.271	0.020	0.020	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.040	-0.026	21.473	0.014	0.014	0.000	0.000	0.000	0.000
17	A	20	SER	0	0.012	0.010	22.980	0.012	0.012	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.055	-0.031	24.296	0.015	0.015	0.000	0.000	0.000	0.000
19	A	22	PRO	0	-0.001	0.004	27.048	0.001	0.001	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.840	-0.925	30.287	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.956	-0.987	32.217	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	25	VAL	0	-0.044	-0.025	27.684	0.002	0.002	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.053	0.015	27.358	0.001	0.001	0.000	0.000	0.000	0.000
24	A	27	MET	0	0.010	0.011	28.601	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.087	-0.059	30.617	0.003	0.003	0.000	0.000	0.000	0.000
26	A	29	ILE	0	0.045	0.036	24.173	0.000	0.000	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.004	-0.004	26.979	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.877	0.942	28.338	0.067	0.067	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.990	-0.982	27.657	-0.078	-0.078	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.031	-0.001	22.609	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.027	-0.013	24.687	0.004	0.004	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.846	-0.951	25.749	-0.129	-0.129	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.936	-0.972	21.766	-0.171	-0.171	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.933	-0.965	20.903	-0.166	-0.166	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.054	0.027	20.904	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	39	GLN	0	-0.008	-0.003	22.421	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.868	0.946	16.685	0.206	0.206	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.015	-0.003	17.295	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	42	PHE	0	0.025	0.011	18.870	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.036	-0.020	18.070	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.046	-0.026	12.709	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.017	0.013	15.681	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.914	0.952	18.250	0.200	0.200	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.987	-0.990	13.821	-0.451	-0.451	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.049	-0.007	13.996	-0.068	-0.068	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.910	-0.953	10.455	-0.557	-0.557	0.000	0.000	0.000	0.000
47	A	50	SER	0	-0.058	-0.019	14.691	0.027	0.027	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.013	-0.017	15.346	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	52	PRO	0	-0.021	-0.011	17.950	0.010	0.010	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.854	-0.936	20.893	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.926	-0.965	23.177	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.942	-0.986	16.911	-0.100	-0.100	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.037	-0.016	19.178	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.824	-0.904	20.625	-0.069	-0.069	0.000	0.000	0.000	0.000
55	A	58	ASN	0	0.029	0.021	19.982	0.006	0.006	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.022	-0.005	15.813	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.028	-0.012	18.843	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.919	-0.975	22.073	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.919	-0.938	16.567	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.032	-0.005	18.163	0.004	0.004	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.016	-0.002	20.770	0.007	0.007	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.917	-0.980	23.369	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.876	-0.922	17.779	-0.113	-0.113	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.008	-0.014	22.253	0.005	0.005	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.921	0.972	24.219	0.055	0.055	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.827	0.919	24.435	0.030	0.030	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.036	-0.001	23.192	0.005	0.005	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.030	0.005	25.156	0.002	0.002	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.033	-0.014	26.025	0.001	0.001	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.905	0.943	29.155	0.046	0.046	0.000	0.000	0.000	0.000
71	A	74	ILE	0	0.047	0.027	27.904	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.896	0.939	31.603	0.052	0.052	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.976	0.991	33.547	0.057	0.057	0.000	0.000	0.000	0.000
74	A	77	PRO	0	0.011	0.000	30.185	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.866	-0.945	29.480	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.929	-0.964	30.610	-0.069	-0.069	0.000	0.000	0.000	0.000
77	A	80	PHE	0	-0.042	-0.015	23.082	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	81	ILE	0	0.038	0.008	25.599	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.939	-0.964	25.885	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	83	ASN	0	-0.017	-0.017	26.883	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	84	ILE	0	0.009	0.007	20.720	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.797	0.892	22.392	0.068	0.068	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.863	0.948	24.505	0.098	0.098	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.045	-0.005	19.944	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.003	0.002	17.611	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	89	PRO	0	-0.001	0.016	18.459	0.025	0.025	0.000	0.000	0.000	0.000
87	A	90	PRO	0	0.072	0.033	20.532	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	91	THR	0	0.007	-0.006	19.452	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.016	-0.035	21.746	0.010	0.010	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.023	0.020	23.362	0.009	0.009	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.815	-0.912	23.844	-0.094	-0.094	0.000	0.000	0.000	0.000
92	A	95	LYS	1	0.951	0.973	23.479	0.136	0.136	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.020	-0.019	27.423	0.005	0.005	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.973	1.003	26.928	0.060	0.060	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.072	0.039	30.742	0.004	0.004	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.037	-0.019	30.944	0.003	0.003	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.025	-0.022	32.564	0.004	0.004	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.900	-0.943	34.077	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.021	-0.016	35.700	0.003	0.003	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.008	0.009	38.071	0.002	0.002	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.942	-0.977	39.324	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	105	ALA	0	-0.038	-0.026	41.329	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.903	-0.947	42.660	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	107	LYS	1	0.917	0.952	43.361	0.027	0.027	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.042	-0.014	45.571	0.002	0.002	0.000	0.000	0.000	0.000
106	A	109	LEU	0	0.042	0.008	46.622	0.002	0.002	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.937	0.971	46.081	0.030	0.030	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.902	-0.936	50.164	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	112	ILE	0	-0.004	0.010	51.957	0.001	0.001	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.812	-0.942	52.770	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.796	0.888	52.351	0.020	0.020	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.030	0.012	56.522	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.784	-0.899	58.946	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	117	SER	0	0.017	-0.036	61.023	0.000	0.000	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.850	0.932	62.100	0.014	0.014	0.000	0.000	0.000	0.000
116	A	119	ILE	0	0.008	0.012	61.553	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	LEU	0	0.009	0.009	57.081	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.011	0.002	60.531	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.101	-0.052	62.857	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.026	0.008	59.297	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	LEU	0	0.025	0.023	56.361	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.911	0.954	60.459	0.014	0.014	0.000	0.000	0.000	0.000
123	A	126	ASN	0	-0.065	-0.034	63.357	0.000	0.000	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.880	-0.916	56.734	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	128	HIS	0	0.013	0.001	57.235	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	PRO	0	0.048	-0.002	57.983	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	130	GLN	0	0.004	-0.005	51.677	0.000	0.000	0.000	0.000	0.000	0.000
128	A	131	THR	0	0.031	0.018	53.471	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.010	0.016	54.085	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	ALA	0	-0.021	-0.013	54.691	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.009	-0.004	48.486	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	PHE	0	0.041	0.029	50.300	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.020	-0.024	51.940	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.088	-0.041	49.541	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	138	GLN	0	-0.031	-0.015	45.513	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.016	0.011	49.088	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.016	0.000	51.855	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	141	PRO	0	0.029	-0.011	52.490	0.001	0.001	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.898	0.962	55.589	0.021	0.021	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.937	0.997	55.551	0.021	0.021	0.000	0.000	0.000	0.000
141	A	144	SER	0	0.050	0.025	55.502	0.001	0.001	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.013	-0.009	57.564	0.001	0.001	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.875	-0.938	60.747	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	147	ILE	0	0.015	0.013	57.637	0.001	0.001	0.000	0.000	0.000	0.000
145	A	148	ILE	0	-0.005	0.000	60.155	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	GLN	0	-0.068	-0.047	62.786	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	ASN	0	-0.053	-0.025	65.024	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	LEU	0	-0.001	0.019	61.478	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.005	-0.011	66.161	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.852	-0.941	67.468	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.904	-0.967	68.043	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	155	LEU	0	-0.014	0.002	62.561	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.837	0.934	63.234	0.016	0.016	0.000	0.000	0.000	0.000
154	A	157	LYS	1	0.939	0.970	62.827	0.016	0.016	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.849	-0.926	61.357	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	159	VAL	0	0.013	0.003	57.810	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.021	0.007	57.862	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.880	0.952	57.981	0.020	0.020	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.932	0.967	55.860	0.021	0.021	0.000	0.000	0.000	0.000
160	A	163	ILE	0	-0.005	0.003	53.178	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	164	ALA	0	-0.064	-0.026	53.072	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.063	-0.033	53.600	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.065	-0.015	49.279	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.907	-0.948	46.198	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	168	ASN	0	-0.046	-0.027	42.247	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.017	0.004	43.900	0.002	0.002	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.003	0.005	40.494	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.087	0.028	40.715	0.002	0.002	0.000	0.000	0.000	0.000
169	A	172	GLN	0	0.016	0.001	39.427	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	TYR	0	0.006	0.011	42.609	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	VAL	0	0.034	0.017	45.821	0.002	0.002	0.000	0.000	0.000	0.000
172	A	175	LYS	1	0.917	0.970	41.171	0.031	0.031	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.889	-0.951	46.115	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.001	-0.004	47.642	0.001	0.001	0.000	0.000	0.000	0.000
175	A	178	ALA	0	-0.027	-0.020	49.268	0.001	0.001	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.006	-0.020	45.967	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	ILE	0	0.073	0.059	50.556	0.001	0.001	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.034	-0.008	53.239	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.035	-0.039	51.156	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.912	-0.957	51.845	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	184	GLU	-1	-0.928	-0.959	55.707	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	185	ILE	0	-0.038	-0.022	57.270	0.001	0.001	0.000	0.000	0.000	0.000
183	A	186	SER	0	-0.034	-0.012	57.394	0.001	0.001	0.000	0.000	0.000	0.000
184	A	187	SER	0	-0.027	-0.011	59.441	0.001	0.001	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.015	-0.025	61.402	0.001	0.001	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.035	0.026	63.004	0.000	0.000	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.013	-0.007	63.111	0.001	0.001	0.000	0.000	0.000	0.000
188	A	191	LYS	1	0.833	0.907	64.893	0.011	0.011	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.930	-0.953	67.414	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	193	ALA	0	-0.052	-0.003	67.437	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.022	-0.009	69.356	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	LYS	1	0.918	0.955	67.468	0.008	0.008	0.000	0.000	0.000	0.000
193	A	196	LEU	0	0.037	0.016	69.303	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	GLU	-1	-0.882	-0.945	69.447	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.037	0.001	68.087	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	THR	0	0.014	0.002	67.081	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	ALA	0	0.037	0.026	69.441	0.000	0.000	0.000	0.000	0.000	0.000
198	A	201	VAL	0	-0.011	-0.011	71.764	0.000	0.000	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.005	-0.009	69.298	0.000	0.000	0.000	0.000	0.000	0.000
200	A	203	ALA	0	0.043	0.019	71.392	0.000	0.000	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.917	-0.951	73.675	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.022	0.008	71.848	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	LEU	0	-0.003	-0.019	70.078	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	ASN	0	-0.028	-0.029	74.497	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	THR	0	-0.075	-0.028	77.910	0.000	0.000	0.000	0.000	0.000	0.000
206	A	209	LEU	0	-0.077	-0.030	72.979	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.814	-0.901	77.428	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.959	0.958	76.533	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.943	-0.957	75.067	0.000	0.000	0.000	0.000	0.000	0.000
210	A	213	THR	0	0.008	-0.009	72.412	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	ARG	1	0.883	0.945	71.670	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.905	-0.975	71.345	0.000	0.000	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.027	-0.009	68.848	0.000	0.000	0.000	0.000	0.000	0.000
214	A	217	ILE	0	-0.031	-0.003	67.069	0.000	0.000	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.030	-0.021	66.111	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	GLN	0	0.054	0.037	65.081	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	SER	0	-0.016	-0.014	61.754	0.000	0.000	0.000	0.000	0.000	0.000
218	A	221	ILE	0	-0.032	-0.016	61.322	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	GLY	0	0.018	0.012	61.276	0.000	0.000	0.000	0.000	0.000	0.000
220	A	223	GLN	0	-0.090	-0.053	58.979	0.000	0.000	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.993	-0.980	56.484	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	225	ASP	-1	-0.885	-0.959	56.410	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	226	PRO	0	0.029	0.016	58.119	0.000	0.000	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.039	-0.015	59.420	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	LEU	0	-0.046	-0.031	61.308	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	GLU	-1	-0.876	-0.941	63.225	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.823	-0.914	65.177	0.000	0.000	0.000	0.000	0.000	0.000
228	A	231	ARG	1	0.908	0.955	62.797	0.003	0.003	0.000	0.000	0.000	0.000
229	A	232	ILE	0	-0.039	-0.018	66.295	0.000	0.000	0.000	0.000	0.000	0.000
230	A	233	ARG	1	0.929	0.956	68.706	0.000	0.000	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-1.001	-1.000	69.451	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.818	0.921	71.428	0.003	0.003	0.000	0.000	0.000	0.000
233	A	236	MET	0	-0.067	-0.002	73.180	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	PHE	0	0.037	0.025	75.757	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	THR	0	-0.011	0.001	77.168	0.000	0.000	0.000	0.000	0.000	0.000
236	A	239	PHE	0	0.049	-0.009	78.939	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.866	-0.957	81.560	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	241	ASP	-1	-0.807	-0.910	80.622	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	242	ILE	0	-0.002	0.000	83.870	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	ARG	1	0.748	0.864	86.122	0.002	0.002	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.936	0.978	82.465	0.002	0.002	0.000	0.000	0.000	0.000
242	A	245	LEU	0	0.012	0.038	85.025	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	SER	0	0.016	-0.001	88.890	0.000	0.000	0.000	0.000	0.000	0.000
244	A	247	ASP	-1	-0.868	-0.945	91.841	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	ARG	1	0.902	0.932	93.244	0.000	0.000	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.735	-0.906	88.160	0.000	0.000	0.000	0.000	0.000	0.000
247	A	250	ILE	0	-0.033	0.003	89.032	0.000	0.000	0.000	0.000	0.000	0.000
248	A	251	ILE	0	-0.045	-0.022	90.621	0.000	0.000	0.000	0.000	0.000	0.000
249	A	252	GLU	-1	-0.885	-0.952	88.308	0.001	0.001	0.000	0.000	0.000	0.000
250	A	253	ILE	0	0.028	0.022	85.288	0.000	0.000	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.062	-0.039	87.153	0.000	0.000	0.000	0.000	0.000	0.000
252	A	255	LYS	1	0.817	0.929	89.464	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	256	VAL	0	-0.026	0.008	82.877	0.000	0.000	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.044	-0.024	83.285	0.000	0.000	0.000	0.000	0.000	0.000
255	A	258	ASP	-1	-0.810	-0.911	83.597	0.001	0.001	0.000	0.000	0.000	0.000
256	A	259	LYS	1	0.880	0.935	85.455	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	260	ASN	0	0.014	0.001	85.037	0.000	0.000	0.000	0.000	0.000	0.000
258	A	261	THR	0	-0.023	-0.005	81.022	0.000	0.000	0.000	0.000	0.000	0.000
259	A	262	LEU	0	0.022	0.012	83.548	0.000	0.000	0.000	0.000	0.000	0.000
260	A	263	MET	0	-0.041	-0.021	86.118	0.000	0.000	0.000	0.000	0.000	0.000
261	A	264	ILE	0	0.004	0.010	81.968	0.000	0.000	0.000	0.000	0.000	0.000
262	A	265	ALA	0	-0.001	-0.004	82.838	0.000	0.000	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.008	-0.017	83.848	0.000	0.000	0.000	0.000	0.000	0.000
264	A	267	LEU	0	-0.032	-0.005	85.509	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.052	-0.023	84.069	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	ALA	0	-0.009	0.009	84.622	0.000	0.000	0.000	0.000	0.000	0.000
267	A	270	PRO	0	0.012	0.008	86.136	0.000	0.000	0.000	0.000	0.000	0.000
268	A	271	GLU	-1	-0.862	-0.945	89.366	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.831	-0.922	91.409	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	273	ILE	0	0.024	0.014	86.409	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	LYS	1	0.934	0.975	90.496	0.001	0.001	0.000	0.000	0.000	0.000
272	A	275	GLN	0	-0.040	-0.031	92.045	0.000	0.000	0.000	0.000	0.000	0.000
273	A	276	LYS	1	0.895	0.993	90.524	0.001	0.001	0.000	0.000	0.000	0.000
274	A	277	PHE	0	0.069	0.023	86.605	0.000	0.000	0.000	0.000	0.000	0.000
275	A	278	LEU	0	-0.019	-0.026	92.619	0.000	0.000	0.000	0.000	0.000	0.000
276	A	279	SER	0	-0.080	-0.038	95.749	0.000	0.000	0.000	0.000	0.000	0.000
277	A	280	ASN	0	-0.009	-0.008	94.247	0.000	0.000	0.000	0.000	0.000	0.000
278	A	281	MET	0	-0.046	0.009	92.506	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	SER	0	-0.006	-0.009	97.207	0.000	0.000	0.000	0.000	0.000	0.000
280	A	283	LYS	1	1.028	0.995	100.141	0.000	0.000	0.000	0.000	0.000	0.000
281	A	284	ARG	1	0.931	0.957	101.146	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	285	ALA	0	0.011	0.014	96.631	0.000	0.000	0.000	0.000	0.000	0.000
283	A	286	ALA	0	0.094	0.042	97.034	0.000	0.000	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.880	0.943	97.847	0.000	0.000	0.000	0.000	0.000	0.000
285	A	288	LEU	0	-0.005	-0.004	96.531	0.000	0.000	0.000	0.000	0.000	0.000
286	A	289	PHE	0	0.004	0.009	89.667	0.000	0.000	0.000	0.000	0.000	0.000
287	A	290	LEU	0	0.017	-0.006	93.998	0.000	0.000	0.000	0.000	0.000	0.000
288	A	291	GLU	-1	-0.917	-0.956	95.734	0.000	0.000	0.000	0.000	0.000	0.000
289	A	292	ASP	-1	-0.803	-0.920	92.633	0.001	0.001	0.000	0.000	0.000	0.000
290	A	293	MET	0	-0.078	-0.048	90.462	0.000	0.000	0.000	0.000	0.000	0.000
291	A	294	GLU	-1	-0.966	-0.970	91.293	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	295	ALA	0	-0.044	-0.025	92.906	0.000	0.000	0.000	0.000	0.000	0.000
293	A	296	LEU	0	-0.054	-0.014	86.913	0.000	0.000	0.000	0.000	0.000	0.000
294	A	297	GLY	0	0.016	0.028	88.098	0.000	0.000	0.000	0.000	0.000	0.000
295	A	298	PRO	0	-0.056	-0.034	85.169	0.000	0.000	0.000	0.000	0.000	0.000
296	A	299	VAL	0	0.056	0.034	82.050	0.000	0.000	0.000	0.000	0.000	0.000
297	A	300	LYS	1	0.922	0.953	75.641	0.001	0.001	0.000	0.000	0.000	0.000
298	A	301	LYS	1	1.039	1.001	78.168	0.003	0.003	0.000	0.000	0.000	0.000
299	A	302	SER	0	0.056	0.033	74.255	0.000	0.000	0.000	0.000	0.000	0.000
300	A	303	GLU	-1	-0.978	-0.991	75.966	0.000	0.000	0.000	0.000	0.000	0.000
301	A	304	ILE	0	0.004	0.013	78.201	0.000	0.000	0.000	0.000	0.000	0.000
302	A	305	GLU	-1	-0.910	-0.961	75.129	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	306	LYS	1	0.894	0.946	73.949	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	307	ALA	0	0.012	0.006	76.329	0.000	0.000	0.000	0.000	0.000	0.000
305	A	308	GLN	0	-0.020	-0.015	79.400	0.000	0.000	0.000	0.000	0.000	0.000
306	A	309	ARG	1	0.995	0.997	72.815	0.001	0.001	0.000	0.000	0.000	0.000
307	A	310	GLN	0	-0.033	-0.016	75.603	0.000	0.000	0.000	0.000	0.000	0.000
308	A	311	VAL	0	0.013	0.008	77.828	0.000	0.000	0.000	0.000	0.000	0.000
309	A	312	VAL	0	0.027	0.021	76.679	0.000	0.000	0.000	0.000	0.000	0.000
310	A	313	ASN	0	-0.023	-0.013	73.641	0.000	0.000	0.000	0.000	0.000	0.000
311	A	314	ILE	0	-0.050	-0.023	76.723	0.000	0.000	0.000	0.000	0.000	0.000
312	A	315	ILE	0	0.015	-0.013	79.883	0.000	0.000	0.000	0.000	0.000	0.000
313	A	316	ARG	1	0.903	0.957	71.020	0.000	0.000	0.000	0.000	0.000	0.000
314	A	317	LYS	1	0.987	1.000	75.800	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	318	MET	0	-0.037	-0.006	78.975	0.000	0.000	0.000	0.000	0.000	0.000
316	A	319	ILE	0	-0.014	-0.001	79.454	0.000	0.000	0.000	0.000	0.000	0.000
317	A	320	ASP	-1	-0.979	-0.979	75.645	0.001	0.001	0.000	0.000	0.000	0.000
318	A	321	GLU	-1	-1.051	-1.020	78.904	0.002	0.002	0.000	0.000	0.000	0.000
319	A	322	GLY	0	-0.057	-0.020	81.966	0.000	0.000	0.000	0.000	0.000	0.000
320	A	323	LYN	0	-0.101	-0.027	84.940	0.000	0.000	0.000	0.000	0.000	0.000
321	A	324	ILE	0	0.005	-0.001	84.516	0.000	0.000	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.917	-0.971	82.252	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	326	NME	0	-0.033	0.004	80.379	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:4:ACE )