FMO DATABASE

FMODB ID: 59L2Z

Calculation Name: 3HGT-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HGT

Chain ID: A

ChEMBL ID:

UniProt ID: Q06623

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	292
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4355530.128864
FMO2-HF: Nuclear repulsion	4238071.951759
FMO2-HF: Total energy	-117458.177105
FMO2-MP2: Total energy	-117798.991861

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:26:ACE )

Summations of interaction energy for fragment #1(A:26: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.
9.519	-0.157	17.127	-2.659	-4.792	-0.013

Interaction energy analysis for fragmet #1(A:26:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : -0.017

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	28	SER	0	0.030	0.006	3.533	1.138	1.880	-0.014	-0.062	-0.666	0.001
4	A	29	GLY	0	0.014	0.021	6.224	0.311	0.311	0.000	0.000	0.000	0.000
5	A	30	ASP	-1	-0.854	-0.885	7.884	-0.183	-0.183	0.000	0.000	0.000	0.000
6	A	31	TYR	0	0.053	0.031	5.374	-0.453	-0.453	0.000	0.000	0.000	0.000
7	A	32	TRP	0	-0.055	-0.031	11.125	0.156	0.156	0.000	0.000	0.000	0.000
8	A	33	LEU	0	0.054	0.008	13.537	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	34	PRO	0	-0.015	0.002	15.688	0.039	0.039	0.000	0.000	0.000	0.000
10	A	35	THR	0	0.040	0.015	18.879	0.012	0.012	0.000	0.000	0.000	0.000
11	A	36	THR	0	-0.009	-0.007	22.068	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	37	MET	0	-0.064	0.008	25.508	0.001	0.001	0.000	0.000	0.000	0.000
13	A	38	SER	0	0.068	0.018	28.981	0.002	0.002	0.000	0.000	0.000	0.000
14	A	39	LEU	0	0.014	0.003	32.062	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	40	TYR	0	0.063	0.017	35.161	0.000	0.000	0.000	0.000	0.000	0.000
16	A	41	GLN	0	0.054	0.023	29.305	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	42	LYS	1	0.864	0.946	30.660	0.077	0.077	0.000	0.000	0.000	0.000
18	A	43	GLU	-1	-0.866	-0.931	34.104	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	44	LEU	0	-0.013	-0.002	36.502	0.001	0.001	0.000	0.000	0.000	0.000
20	A	45	THR	0	-0.041	-0.018	32.591	0.000	0.000	0.000	0.000	0.000	0.000
21	A	46	ASP	-1	-0.851	-0.934	35.718	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	47	GLN	0	-0.001	-0.001	38.080	0.003	0.003	0.000	0.000	0.000	0.000
23	A	48	ILE	0	-0.046	-0.021	36.187	0.002	0.002	0.000	0.000	0.000	0.000
24	A	49	VAL	0	0.027	-0.048	36.025	0.001	0.001	0.000	0.000	0.000	0.000
25	A	50	SER	0	-0.014	-0.015	38.948	0.002	0.002	0.000	0.000	0.000	0.000
26	A	51	LEU	0	-0.054	-0.027	42.480	0.002	0.002	0.000	0.000	0.000	0.000
27	A	52	HIS	0	-0.037	0.002	40.734	0.002	0.002	0.000	0.000	0.000	0.000
28	A	53	TYR	0	0.032	0.012	42.712	0.000	0.000	0.000	0.000	0.000	0.000
29	A	54	SER	0	0.009	-0.004	43.797	0.000	0.000	0.000	0.000	0.000	0.000
30	A	55	ASP	-1	-0.813	-0.896	43.126	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	56	ILE	0	0.000	-0.012	38.850	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	57	LEU	0	0.007	0.003	41.501	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	58	ARG	1	0.922	0.977	43.964	0.035	0.035	0.000	0.000	0.000	0.000
34	A	59	TYR	0	-0.038	-0.035	36.065	0.001	0.001	0.000	0.000	0.000	0.000
35	A	60	PHE	0	-0.040	-0.028	35.793	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	61	GLU	-1	-0.915	-0.948	41.516	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	62	THR	0	-0.037	0.008	45.210	0.001	0.001	0.000	0.000	0.000	0.000
38	A	63	SER	0	-0.045	-0.036	41.441	0.000	0.000	0.000	0.000	0.000	0.000
39	A	64	HIS	0	-0.047	-0.037	42.184	0.001	0.001	0.000	0.000	0.000	0.000
40	A	65	TYR	0	-0.006	-0.007	43.669	0.002	0.002	0.000	0.000	0.000	0.000
41	A	66	LYS	1	0.908	0.959	39.355	0.043	0.043	0.000	0.000	0.000	0.000
42	A	67	GLU	-1	-0.805	-0.902	43.633	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	68	ASP	-1	-0.880	-0.950	43.523	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	69	VAL	0	-0.007	0.003	44.150	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	70	ILE	0	0.025	0.038	42.612	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	71	LEU	0	-0.057	-0.049	38.588	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	72	GLU	-1	-0.973	-0.998	39.266	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	73	SER	0	0.009	-0.023	40.328	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	74	MET	0	-0.047	0.000	36.960	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	75	LYS	1	0.941	0.978	35.274	0.047	0.047	0.000	0.000	0.000	0.000
51	A	76	THR	0	0.013	-0.005	35.770	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	77	MET	0	0.014	0.084	36.538	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	78	CYS	0	-0.044	-0.041	31.882	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	79	LEU	0	-0.047	-0.014	32.110	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	80	ASN	0	0.064	0.016	33.413	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	81	GLY	0	0.043	0.028	33.067	0.000	0.000	0.000	0.000	0.000	0.000
57	A	82	SER	0	-0.055	-0.043	28.395	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.023	-0.008	29.822	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	84	VAL	0	0.058	0.043	31.762	0.000	0.000	0.000	0.000	0.000	0.000
60	A	85	ALA	0	0.002	-0.012	27.504	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	86	THR	0	-0.005	-0.014	26.455	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	87	HIS	0	0.044	0.035	28.446	0.002	0.002	0.000	0.000	0.000	0.000
63	A	88	PRO	0	0.061	0.039	31.819	0.002	0.002	0.000	0.000	0.000	0.000
64	A	89	TYR	0	-0.003	-0.031	35.302	0.003	0.003	0.000	0.000	0.000	0.000
65	A	90	LEU	0	-0.092	-0.042	31.307	0.003	0.003	0.000	0.000	0.000	0.000
66	A	91	LEU	0	-0.069	-0.017	35.791	0.000	0.000	0.000	0.000	0.000	0.000
67	A	92	ILE	0	-0.019	-0.022	38.098	0.003	0.003	0.000	0.000	0.000	0.000
68	A	93	ASP	-1	-0.772	-0.837	40.665	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	94	HIS	0	0.002	-0.006	42.059	0.000	0.000	0.000	0.000	0.000	0.000
70	A	95	TYR	0	-0.035	-0.032	43.211	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	96	MET	0	0.009	0.026	37.642	0.000	0.000	0.000	0.000	0.000	0.000
72	A	97	PRO	0	-0.027	-0.004	39.310	0.002	0.002	0.000	0.000	0.000	0.000
73	A	98	LYS	1	0.956	0.967	42.273	0.020	0.020	0.000	0.000	0.000	0.000
74	A	99	SER	0	-0.014	-0.005	42.610	0.001	0.001	0.000	0.000	0.000	0.000
75	A	100	LEU	0	0.024	0.005	36.554	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	101	ILE	0	0.048	0.018	37.120	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	102	THR	0	-0.059	-0.021	38.931	0.001	0.001	0.000	0.000	0.000	0.000
78	A	103	ARG	1	0.980	0.967	37.704	0.015	0.015	0.000	0.000	0.000	0.000
79	A	104	ASP	-1	-0.894	-0.939	36.878	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	105	VAL	0	0.019	0.023	35.230	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	106	PRO	0	0.008	0.007	31.579	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	107	ALA	0	0.002	-0.006	31.927	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	108	HIS	0	0.082	0.088	33.370	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	109	LEU	0	-0.034	-0.022	32.089	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	110	ALA	0	0.021	-0.004	28.949	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	111	GLU	-1	-0.961	-0.968	30.016	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	112	ASN	0	-0.089	-0.051	32.648	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	113	SER	0	-0.041	-0.061	28.619	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	114	GLY	0	0.015	0.014	27.062	0.000	0.000	0.000	0.000	0.000	0.000
90	A	115	LYS	1	0.737	0.855	23.124	0.111	0.111	0.000	0.000	0.000	0.000
91	A	116	PHE	0	0.034	-0.004	23.978	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	117	SER	0	-0.007	0.010	25.784	0.004	0.004	0.000	0.000	0.000	0.000
93	A	118	VAL	0	0.035	0.018	19.618	0.000	0.000	0.000	0.000	0.000	0.000
94	A	119	LEU	0	-0.001	-0.002	20.921	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	120	ARG	1	0.963	0.986	22.177	0.049	0.049	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.872	-0.974	21.591	-0.068	-0.068	0.000	0.000	0.000	0.000
97	A	122	LEU	0	0.009	-0.021	15.629	0.003	0.003	0.000	0.000	0.000	0.000
98	A	123	ILE	0	-0.025	-0.028	19.288	0.009	0.009	0.000	0.000	0.000	0.000
99	A	124	ASN	0	-0.025	-0.047	21.671	0.015	0.015	0.000	0.000	0.000	0.000
100	A	125	LEU	0	-0.035	-0.001	16.566	0.007	0.007	0.000	0.000	0.000	0.000
101	A	126	VAL	0	0.019	0.003	17.524	0.010	0.010	0.000	0.000	0.000	0.000
102	A	127	GLN	0	0.016	0.012	19.132	0.008	0.008	0.000	0.000	0.000	0.000
103	A	128	GLU	-1	-0.960	-0.972	20.698	0.001	0.001	0.000	0.000	0.000	0.000
104	A	129	TYR	0	-0.055	-0.026	16.606	0.002	0.002	0.000	0.000	0.000	0.000
105	A	130	GLU	-1	-0.975	-0.996	20.678	0.041	0.041	0.000	0.000	0.000	0.000
106	A	131	THR	0	-0.022	-0.003	16.949	0.004	0.004	0.000	0.000	0.000	0.000
107	A	132	GLU	-1	-0.905	-0.942	19.708	0.004	0.004	0.000	0.000	0.000	0.000
108	A	133	THR	0	-0.002	-0.005	18.238	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	134	ALA	0	0.019	0.006	18.912	0.002	0.002	0.000	0.000	0.000	0.000
110	A	135	ILE	0	0.026	0.017	19.525	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	136	VAL	0	-0.027	-0.003	21.356	0.010	0.010	0.000	0.000	0.000	0.000
112	A	137	CYS	0	-0.031	-0.029	23.329	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	138	ARG	1	0.942	0.988	26.068	0.068	0.068	0.000	0.000	0.000	0.000
114	A	139	PRO	0	0.030	0.016	29.422	0.002	0.002	0.000	0.000	0.000	0.000
115	A	140	GLY	0	0.008	0.005	32.287	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	141	ARG	1	0.882	0.886	34.606	0.037	0.037	0.000	0.000	0.000	0.000
117	A	142	THR	0	-0.008	-0.005	28.764	0.001	0.001	0.000	0.000	0.000	0.000
118	A	143	MET	0	-0.002	0.002	29.784	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	144	ASP	-1	-0.825	-0.894	31.280	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	145	LEU	0	-0.046	-0.028	32.076	0.002	0.002	0.000	0.000	0.000	0.000
121	A	146	LEU	0	0.026	0.005	25.279	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	147	GLU	-1	-0.775	-0.874	28.932	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	148	ALA	0	-0.004	0.003	31.127	0.002	0.002	0.000	0.000	0.000	0.000
124	A	149	LEU	0	-0.074	-0.036	26.812	0.002	0.002	0.000	0.000	0.000	0.000
125	A	150	LEU	0	0.018	0.007	24.627	0.001	0.001	0.000	0.000	0.000	0.000
126	A	151	LEU	0	-0.019	0.010	28.668	0.004	0.004	0.000	0.000	0.000	0.000
127	A	152	GLY	0	-0.076	-0.039	30.686	0.003	0.003	0.000	0.000	0.000	0.000
128	A	153	ASN	0	-0.096	-0.034	25.449	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	154	LYS	1	0.888	0.943	27.409	0.013	0.013	0.000	0.000	0.000	0.000
130	A	155	VAL	0	0.076	0.031	24.571	0.003	0.003	0.000	0.000	0.000	0.000
131	A	156	HIS	0	-0.050	-0.001	27.245	0.002	0.002	0.000	0.000	0.000	0.000
132	A	157	ILE	0	0.052	0.025	27.241	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	158	LYS	1	0.847	0.929	27.788	0.003	0.003	0.000	0.000	0.000	0.000
134	A	159	ARG	1	0.825	0.864	28.607	0.024	0.024	0.000	0.000	0.000	0.000
135	A	160	TYR	0	-0.124	-0.105	26.821	0.006	0.006	0.000	0.000	0.000	0.000
136	A	161	ASP	-1	-0.755	-0.864	31.691	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	162	GLY	0	-0.078	-0.034	34.421	0.000	0.000	0.000	0.000	0.000	0.000
138	A	163	HIS	0	-0.051	-0.012	35.987	0.002	0.002	0.000	0.000	0.000	0.000
139	A	164	SER	0	-0.027	-0.049	35.168	0.000	0.000	0.000	0.000	0.000	0.000
140	A	165	ILE	0	-0.031	0.005	35.765	0.001	0.001	0.000	0.000	0.000	0.000
141	A	166	NME	0	-0.020	0.004	36.653	0.002	0.002	0.000	0.000	0.000	0.000
142	A	172	ACE	0	-0.076	-0.057	34.099	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	173	ASP	-1	-0.908	-0.953	32.212	0.012	0.012	0.000	0.000	0.000	0.000
144	A	174	PHE	0	-0.049	-0.023	27.747	0.000	0.000	0.000	0.000	0.000	0.000
145	A	175	SER	0	0.045	0.021	23.942	0.000	0.000	0.000	0.000	0.000	0.000
146	A	176	CYS	0	0.008	0.043	21.691	0.002	0.002	0.000	0.000	0.000	0.000
147	A	177	THR	0	-0.039	-0.021	23.582	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	178	VAL	0	-0.003	-0.006	22.532	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	179	HIS	0	-0.097	-0.013	23.001	0.001	0.001	0.000	0.000	0.000	0.000
150	A	180	LEU	0	0.031	0.006	24.221	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	181	PHE	0	0.015	-0.018	22.954	0.007	0.007	0.000	0.000	0.000	0.000
152	A	182	SER	0	0.068	0.031	26.549	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	183	SER	0	-0.021	-0.038	25.664	0.002	0.002	0.000	0.000	0.000	0.000
154	A	184	GLU	-1	-0.942	-0.975	26.750	-0.051	-0.051	0.000	0.000	0.000	0.000
155	A	185	GLY	0	0.014	0.016	29.017	0.004	0.004	0.000	0.000	0.000	0.000
156	A	186	ILE	0	-0.017	-0.006	25.958	0.002	0.002	0.000	0.000	0.000	0.000
157	A	187	ASN	0	0.000	-0.006	30.414	0.004	0.004	0.000	0.000	0.000	0.000
158	A	188	PHE	0	0.057	0.006	25.625	0.003	0.003	0.000	0.000	0.000	0.000
159	A	189	THR	0	-0.034	-0.014	31.317	0.002	0.002	0.000	0.000	0.000	0.000
160	A	190	LYS	1	0.914	0.972	34.700	0.011	0.011	0.000	0.000	0.000	0.000
161	A	191	TYR	0	0.007	-0.003	32.748	0.001	0.001	0.000	0.000	0.000	0.000
162	A	192	PRO	0	0.055	0.038	30.885	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	193	ILE	0	-0.016	0.002	24.941	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	194	LYS	1	0.910	0.955	28.335	0.000	0.000	0.000	0.000	0.000	0.000
165	A	195	SER	0	0.009	0.001	23.158	0.004	0.004	0.000	0.000	0.000	0.000
166	A	196	LYS	1	0.981	0.994	26.238	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	197	ALA	0	0.007	0.008	21.390	0.008	0.008	0.000	0.000	0.000	0.000
168	A	198	ARG	1	0.919	0.942	14.742	-0.149	-0.149	0.000	0.000	0.000	0.000
169	A	199	PHE	0	0.030	0.018	18.030	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	200	ASP	-1	-0.871	-0.947	14.539	0.069	0.069	0.000	0.000	0.000	0.000
171	A	201	MET	0	-0.039	-0.014	13.120	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	202	LEU	0	-0.019	-0.007	14.610	0.015	0.015	0.000	0.000	0.000	0.000
173	A	203	ILE	0	0.022	0.008	15.767	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	204	CYS	0	-0.073	-0.031	17.636	0.017	0.017	0.000	0.000	0.000	0.000
175	A	205	LEU	0	0.058	0.044	19.875	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	206	ASP	-1	-0.740	-0.896	22.750	-0.085	-0.085	0.000	0.000	0.000	0.000
177	A	207	THR	0	-0.055	-0.021	22.608	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	208	THR	0	-0.003	0.021	24.182	0.003	0.003	0.000	0.000	0.000	0.000
179	A	209	VAL	0	-0.052	-0.029	21.276	0.008	0.008	0.000	0.000	0.000	0.000
180	A	210	ASP	-1	-0.809	-0.883	22.335	-0.102	-0.102	0.000	0.000	0.000	0.000
181	A	211	THR	0	0.000	-0.032	17.327	0.004	0.004	0.000	0.000	0.000	0.000
182	A	212	SER	0	-0.090	-0.032	19.193	0.010	0.010	0.000	0.000	0.000	0.000
183	A	213	GLN	0	0.060	0.042	20.601	0.007	0.007	0.000	0.000	0.000	0.000
184	A	214	LYS	1	0.948	0.957	22.622	0.012	0.012	0.000	0.000	0.000	0.000
185	A	215	ASP	-1	-0.886	-0.957	23.919	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	216	ILE	0	0.052	0.019	19.235	0.004	0.004	0.000	0.000	0.000	0.000
187	A	217	GLN	0	-0.006	-0.006	16.595	0.014	0.014	0.000	0.000	0.000	0.000
188	A	218	TYR	0	-0.086	-0.025	19.694	0.015	0.015	0.000	0.000	0.000	0.000
189	A	219	LEU	0	-0.022	-0.006	20.560	0.009	0.009	0.000	0.000	0.000	0.000
190	A	220	LEU	0	-0.002	0.000	14.645	0.009	0.009	0.000	0.000	0.000	0.000
191	A	221	GLN	0	-0.074	-0.025	15.830	0.026	0.026	0.000	0.000	0.000	0.000
192	A	222	TYR	0	0.034	0.019	18.035	0.002	0.002	0.000	0.000	0.000	0.000
193	A	223	LYS	1	0.929	0.954	18.740	-0.087	-0.087	0.000	0.000	0.000	0.000
194	A	224	NME	0	0.009	0.024	14.905	0.006	0.006	0.000	0.000	0.000	0.000
195	A	232	ACE	0	-0.030	-0.023	12.312	0.003	0.003	0.000	0.000	0.000	0.000
196	A	233	ALA	0	-0.002	-0.007	12.506	0.023	0.023	0.000	0.000	0.000	0.000
197	A	234	PRO	0	-0.013	0.008	9.130	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	235	ILE	0	0.019	0.005	10.972	0.035	0.035	0.000	0.000	0.000	0.000
199	A	236	VAL	0	0.010	0.015	12.153	-0.077	-0.077	0.000	0.000	0.000	0.000
200	A	237	ARG	1	0.803	0.853	13.986	0.288	0.288	0.000	0.000	0.000	0.000
201	A	238	LEU	0	0.002	0.012	16.925	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	239	VAL	0	-0.026	-0.007	18.407	0.014	0.014	0.000	0.000	0.000	0.000
203	A	240	ALA	0	0.048	0.046	20.803	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	241	ILE	0	-0.016	0.013	21.248	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	242	ASN	0	-0.082	-0.064	23.473	0.006	0.006	0.000	0.000	0.000	0.000
206	A	243	SER	0	0.037	-0.003	25.378	0.012	0.012	0.000	0.000	0.000	0.000
207	A	244	ILE	0	0.059	0.022	26.158	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	245	ASP	-1	-0.797	-0.894	23.080	-0.121	-0.121	0.000	0.000	0.000	0.000
209	A	246	HIS	0	0.012	0.005	20.463	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	247	CYS	0	-0.046	-0.025	22.417	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	248	ARG	1	0.931	0.963	24.582	0.089	0.089	0.000	0.000	0.000	0.000
212	A	249	LEU	0	0.027	0.003	17.453	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	250	PHE	0	-0.039	0.008	19.344	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	251	PHE	0	-0.012	-0.030	20.841	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	252	GLY	0	0.022	0.008	22.398	0.011	0.011	0.000	0.000	0.000	0.000
216	A	253	LYS	1	0.928	0.983	15.022	0.334	0.334	0.000	0.000	0.000	0.000
217	A	254	LYS	1	0.866	0.925	20.572	0.148	0.148	0.000	0.000	0.000	0.000
218	A	255	PHE	0	-0.025	-0.006	23.279	0.006	0.006	0.000	0.000	0.000	0.000
219	A	256	ASP	-1	-0.849	-0.913	23.655	-0.090	-0.090	0.000	0.000	0.000	0.000
220	A	257	LYS	1	0.957	0.978	25.314	0.073	0.073	0.000	0.000	0.000	0.000
221	A	258	ASN	0	-0.022	-0.005	27.996	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	259	SER	0	-0.049	-0.018	29.516	0.007	0.007	0.000	0.000	0.000	0.000
223	A	260	ARG	1	0.968	0.979	31.315	0.057	0.057	0.000	0.000	0.000	0.000
224	A	261	GLU	-1	-0.856	-0.945	30.268	-0.080	-0.080	0.000	0.000	0.000	0.000
225	A	262	TYR	0	-0.015	0.032	25.088	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	263	LEU	0	0.023	0.012	29.484	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	264	GLU	-1	-0.912	-0.960	32.186	-0.063	-0.063	0.000	0.000	0.000	0.000
228	A	265	ASN	0	-0.031	-0.041	28.666	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	266	VAL	0	-0.041	-0.016	27.086	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	267	THR	0	0.012	-0.002	29.523	0.000	0.000	0.000	0.000	0.000	0.000
231	A	268	ALA	0	0.047	0.026	32.676	0.002	0.002	0.000	0.000	0.000	0.000
232	A	269	ALA	0	-0.022	-0.013	28.329	0.000	0.000	0.000	0.000	0.000	0.000
233	A	270	MET	0	-0.025	-0.005	30.399	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	271	VAL	0	0.039	0.019	31.222	0.002	0.002	0.000	0.000	0.000	0.000
235	A	272	ILE	0	-0.047	-0.015	32.195	0.002	0.002	0.000	0.000	0.000	0.000
236	A	273	LEU	0	-0.068	-0.042	26.655	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	274	ARG	1	0.857	0.937	30.825	0.060	0.060	0.000	0.000	0.000	0.000
238	A	275	ASP	-1	-0.900	-0.938	33.116	-0.076	-0.076	0.000	0.000	0.000	0.000
239	A	276	ARG	1	0.884	0.942	28.302	0.096	0.096	0.000	0.000	0.000	0.000
240	A	277	LEU	0	0.057	0.030	28.320	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	278	GLY	0	0.006	-0.006	26.146	0.005	0.005	0.000	0.000	0.000	0.000
242	A	279	THR	0	-0.054	-0.029	26.693	0.005	0.005	0.000	0.000	0.000	0.000
243	A	280	LEU	0	0.021	0.008	20.443	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	281	PRO	0	0.030	0.012	20.239	0.016	0.016	0.000	0.000	0.000	0.000
245	A	282	PRO	0	-0.006	-0.022	22.277	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	283	ASP	-1	-0.860	-0.933	18.698	-0.181	-0.181	0.000	0.000	0.000	0.000
247	A	284	LEU	0	0.026	0.010	16.249	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	285	ARG	1	0.887	0.950	19.458	0.106	0.106	0.000	0.000	0.000	0.000
249	A	286	PRO	0	0.027	0.015	20.746	0.010	0.010	0.000	0.000	0.000	0.000
250	A	287	ILE	0	0.021	0.027	15.579	0.011	0.011	0.000	0.000	0.000	0.000
251	A	288	TYR	0	-0.015	-0.031	17.740	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	289	SER	0	-0.039	0.002	21.213	0.012	0.012	0.000	0.000	0.000	0.000
253	A	290	GLN	0	-0.052	-0.028	20.836	0.014	0.014	0.000	0.000	0.000	0.000
254	A	291	LYN	0	-0.017	0.060	21.351	0.005	0.005	0.000	0.000	0.000	0.000
255	A	292	LEU	0	0.000	-0.017	16.723	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	293	HIS	0	0.072	0.043	16.663	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	294	TYR	0	-0.105	-0.053	12.283	0.028	0.028	0.000	0.000	0.000	0.000
258	A	295	LEU	0	-0.027	-0.025	11.496	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	296	VAL	0	0.066	0.038	12.475	0.003	0.003	0.000	0.000	0.000	0.000
260	A	297	GLH	0	0.011	0.006	8.896	0.035	0.035	0.000	0.000	0.000	0.000
261	A	298	TRP	0	-0.040	-0.028	5.537	0.136	0.136	0.000	0.000	0.000	0.000
262	A	299	LEU	0	-0.015	-0.016	9.065	0.024	0.024	0.000	0.000	0.000	0.000
263	A	300	GLU	-1	-0.899	-0.919	11.915	0.094	0.094	0.000	0.000	0.000	0.000
264	A	301	ASN	0	-0.051	-0.023	8.180	0.059	0.059	0.000	0.000	0.000	0.000
265	A	302	PRO	0	0.073	0.039	7.209	0.027	0.027	0.000	0.000	0.000	0.000
266	A	303	THR	0	-0.074	-0.046	5.400	-0.127	-0.127	0.000	0.000	0.000	0.000
267	A	304	VAL	0	-0.038	-0.013	3.296	0.170	1.333	0.051	-0.544	-0.670	-0.004
268	A	305	PRO	0	-0.043	0.001	2.004	3.923	-4.050	16.320	-5.292	-3.054	-0.011
269	A	306	TRP	0	-0.032	0.005	2.705	4.645	1.037	0.770	3.239	-0.402	0.001
270	A	307	PRO	0	0.040	0.019	6.189	-0.044	-0.044	0.000	0.000	0.000	0.000
271	A	308	LEU	0	-0.058	-0.022	8.817	0.129	0.129	0.000	0.000	0.000	0.000
272	A	309	PRO	0	0.027	0.012	10.244	-0.131	-0.131	0.000	0.000	0.000	0.000
273	A	310	ASP	-1	-0.836	-0.891	10.059	-0.893	-0.893	0.000	0.000	0.000	0.000
274	A	311	ILE	0	-0.103	-0.061	12.450	0.086	0.086	0.000	0.000	0.000	0.000
275	A	312	TYR	0	0.001	-0.006	15.727	0.006	0.006	0.000	0.000	0.000	0.000
276	A	313	PRO	0	0.023	-0.016	18.380	0.015	0.015	0.000	0.000	0.000	0.000
277	A	314	LEU	0	0.004	0.028	20.738	0.014	0.014	0.000	0.000	0.000	0.000
278	A	315	LYS	1	0.933	0.959	24.170	0.099	0.099	0.000	0.000	0.000	0.000
279	A	316	GLN	0	0.026	0.013	27.241	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	317	TYR	0	-0.032	-0.002	29.384	0.003	0.003	0.000	0.000	0.000	0.000
281	A	318	THR	0	-0.044	-0.037	32.672	0.002	0.002	0.000	0.000	0.000	0.000
282	A	319	SER	0	0.070	0.024	36.214	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	320	MET	0	0.059	0.014	39.042	0.001	0.001	0.000	0.000	0.000	0.000
284	A	321	ASP	-1	-0.874	-0.922	35.109	-0.070	-0.070	0.000	0.000	0.000	0.000
285	A	322	VAL	0	-0.014	-0.006	35.908	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	323	GLU	-1	-0.903	-0.946	38.153	-0.043	-0.043	0.000	0.000	0.000	0.000
287	A	324	ARG	1	0.935	0.958	38.958	0.056	0.056	0.000	0.000	0.000	0.000
288	A	325	SER	0	-0.021	-0.008	36.880	0.001	0.001	0.000	0.000	0.000	0.000
289	A	326	LEU	0	0.007	-0.003	39.205	0.001	0.001	0.000	0.000	0.000	0.000
290	A	327	LEU	0	-0.047	-0.004	41.794	0.002	0.002	0.000	0.000	0.000	0.000
291	A	328	THR	0	-0.101	-0.046	40.877	0.001	0.001	0.000	0.000	0.000	0.000
292	A	329	NME	0	0.040	0.037	41.813	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:ACE )