FMO DATABASE

FMODB ID: LJLN9

Calculation Name: 4I8O-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I8O

Chain ID: A

ChEMBL ID:

UniProt ID: P52129

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	348
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5156115.629075
FMO2-HF: Nuclear repulsion	5020244.416994
FMO2-HF: Total energy	-135871.212081
FMO2-MP2: Total energy	-136268.101799

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.
-0.569	0.254	-0.006	-0.391	-0.426	0

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 : 0.007 / q_NPA : -0.006

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].
3	A	6	SER	0	-0.024	0.006	3.832	1.220	2.043	-0.006	-0.391	-0.426
4	A	7	TYR	0	0.028	-0.025	6.860	-0.068	-0.068	0.000	0.000	0.000
5	A	8	LYS	1	0.923	0.951	10.249	0.299	0.299	0.000	0.000	0.000
6	A	9	ASN	0	-0.078	-0.052	12.306	-0.042	-0.042	0.000	0.000	0.000
7	A	10	LEU	0	0.046	0.041	11.291	-0.017	-0.017	0.000	0.000	0.000
8	A	11	ASN	0	0.019	-0.002	15.154	0.058	0.058	0.000	0.000	0.000
9	A	12	LEU	0	0.012	0.012	16.460	0.003	0.003	0.000	0.000	0.000
10	A	13	VAL	0	0.078	0.034	19.389	0.022	0.022	0.000	0.000	0.000
11	A	14	ARG	1	0.858	0.910	22.129	0.146	0.146	0.000	0.000	0.000
12	A	15	ALA	0	-0.015	-0.004	24.230	0.003	0.003	0.000	0.000	0.000
13	A	16	ASN	0	0.045	0.017	23.822	0.017	0.017	0.000	0.000	0.000
14	A	17	ILE	0	-0.008	0.018	20.639	-0.003	-0.003	0.000	0.000	0.000
15	A	18	GLU	-1	-0.843	-0.912	22.881	-0.095	-0.095	0.000	0.000	0.000
16	A	19	THR	0	0.012	-0.008	25.320	0.005	0.005	0.000	0.000	0.000
17	A	20	GLU	-1	-0.828	-0.911	21.085	-0.193	-0.193	0.000	0.000	0.000
18	A	21	SER	0	-0.041	-0.026	21.341	-0.007	-0.007	0.000	0.000	0.000
19	A	22	ARG	1	0.828	0.897	22.317	0.092	0.092	0.000	0.000	0.000
20	A	23	GLN	0	0.056	0.033	24.730	-0.001	-0.001	0.000	0.000	0.000
21	A	24	PHE	0	-0.001	0.014	17.700	0.004	0.004	0.000	0.000	0.000
22	A	25	ILE	0	-0.027	-0.043	22.135	0.009	0.009	0.000	0.000	0.000
23	A	26	GLU	-1	-0.960	-0.969	23.725	-0.076	-0.076	0.000	0.000	0.000
24	A	27	ASN	0	0.000	0.000	23.539	0.015	0.015	0.000	0.000	0.000
25	A	28	LYS	1	0.859	0.945	18.429	0.150	0.150	0.000	0.000	0.000
26	A	29	ASN	0	-0.054	-0.014	23.969	0.009	0.009	0.000	0.000	0.000
27	A	30	TYR	0	-0.124	-0.089	19.366	0.015	0.015	0.000	0.000	0.000
28	A	31	SER	0	-0.010	-0.025	25.706	0.003	0.003	0.000	0.000	0.000
29	A	32	ILE	0	-0.003	0.000	25.959	-0.002	-0.002	0.000	0.000	0.000
30	A	33	GLN	0	-0.046	-0.021	27.097	0.003	0.003	0.000	0.000	0.000
31	A	34	SER	0	-0.036	-0.039	27.318	0.003	0.003	0.000	0.000	0.000
32	A	35	ILE	0	0.063	0.023	25.486	-0.007	-0.007	0.000	0.000	0.000
33	A	36	GLY	0	0.002	0.016	26.985	0.005	0.005	0.000	0.000	0.000
34	A	37	PRO	0	0.020	0.018	27.045	-0.007	-0.007	0.000	0.000	0.000
35	A	38	MET	0	-0.017	0.003	21.810	0.003	0.003	0.000	0.000	0.000
36	A	39	PRO	0	-0.004	-0.011	26.585	0.004	0.004	0.000	0.000	0.000
37	A	40	GLY	0	-0.014	-0.002	29.004	-0.001	-0.001	0.000	0.000	0.000
38	A	41	SER	0	0.051	0.011	30.656	-0.002	-0.002	0.000	0.000	0.000
39	A	42	ARG	1	0.883	0.962	21.528	0.061	0.061	0.000	0.000	0.000
40	A	43	ALA	0	0.059	0.025	25.537	-0.002	-0.002	0.000	0.000	0.000
41	A	44	GLY	0	0.031	0.002	23.689	-0.008	-0.008	0.000	0.000	0.000
42	A	45	LEU	0	-0.029	-0.001	23.112	0.009	0.009	0.000	0.000	0.000
43	A	46	ARG	1	0.861	0.910	22.448	0.053	0.053	0.000	0.000	0.000
44	A	47	VAL	0	0.018	0.011	21.238	0.007	0.007	0.000	0.000	0.000
45	A	48	VAL	0	-0.028	-0.017	21.917	-0.001	-0.001	0.000	0.000	0.000
46	A	49	PHE	0	0.032	0.016	18.396	0.005	0.005	0.000	0.000	0.000
47	A	50	THR	0	-0.001	-0.014	23.232	0.005	0.005	0.000	0.000	0.000
48	A	51	ARG	1	1.006	1.015	22.760	0.034	0.034	0.000	0.000	0.000
49	A	52	PRO	0	0.047	0.019	26.516	0.005	0.005	0.000	0.000	0.000
50	A	53	GLY	0	0.009	0.006	27.998	-0.001	-0.001	0.000	0.000	0.000
51	A	54	VAL	0	-0.051	-0.012	22.628	0.006	0.006	0.000	0.000	0.000
52	A	55	ASN	0	0.038	0.017	23.419	-0.004	-0.004	0.000	0.000	0.000
53	A	56	LEU	0	0.009	0.005	23.403	-0.007	-0.007	0.000	0.000	0.000
54	A	57	ALA	0	0.007	0.013	18.943	0.007	0.007	0.000	0.000	0.000
55	A	58	THR	0	-0.050	-0.032	19.976	0.001	0.001	0.000	0.000	0.000
56	A	59	VAL	0	0.009	0.013	16.304	0.000	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.836	-0.893	18.098	-0.069	-0.069	0.000	0.000	0.000
58	A	61	ILE	0	0.007	0.000	17.816	-0.024	-0.024	0.000	0.000	0.000
59	A	62	PHE	0	-0.021	-0.016	18.084	0.022	0.022	0.000	0.000	0.000
60	A	63	TYR	0	0.012	0.004	19.879	-0.016	-0.016	0.000	0.000	0.000
61	A	64	ASN	0	-0.065	-0.048	17.592	0.032	0.032	0.000	0.000	0.000
62	A	65	GLY	0	0.000	-0.010	21.973	-0.001	-0.001	0.000	0.000	0.000
63	A	66	ASP	-1	-0.832	-0.898	20.288	-0.148	-0.148	0.000	0.000	0.000
64	A	67	GLY	0	-0.009	-0.002	23.467	-0.004	-0.004	0.000	0.000	0.000
65	A	68	SER	0	0.028	0.024	17.779	-0.017	-0.017	0.000	0.000	0.000
66	A	69	THR	0	-0.013	-0.014	17.830	0.039	0.039	0.000	0.000	0.000
67	A	70	THR	0	-0.023	0.002	14.150	-0.054	-0.054	0.000	0.000	0.000
68	A	71	ILE	0	0.005	0.015	13.317	0.046	0.046	0.000	0.000	0.000
69	A	72	GLN	0	0.015	0.006	13.182	-0.037	-0.037	0.000	0.000	0.000
70	A	73	TYR	0	0.073	0.030	8.508	0.001	0.001	0.000	0.000	0.000
71	A	74	LEU	0	-0.047	-0.019	10.153	0.037	0.037	0.000	0.000	0.000
72	A	75	THR	0	-0.048	-0.037	14.399	0.028	0.028	0.000	0.000	0.000
73	A	76	GLY	0	0.027	0.019	18.161	-0.008	-0.008	0.000	0.000	0.000
74	A	77	ALA	0	0.001	-0.013	20.194	0.012	0.012	0.000	0.000	0.000
75	A	78	ASN	0	-0.023	-0.014	18.960	0.013	0.013	0.000	0.000	0.000
76	A	79	ARG	1	0.935	0.970	13.936	-0.034	-0.034	0.000	0.000	0.000
77	A	80	SER	0	0.022	0.021	13.504	-0.027	-0.027	0.000	0.000	0.000
78	A	81	LEU	0	0.043	0.038	14.593	-0.027	-0.027	0.000	0.000	0.000
79	A	82	GLY	0	0.012	-0.011	16.294	-0.023	-0.023	0.000	0.000	0.000
80	A	83	GLN	0	-0.052	-0.031	7.257	0.116	0.116	0.000	0.000	0.000
81	A	84	GLU	-1	-0.820	-0.873	12.395	-0.198	-0.198	0.000	0.000	0.000
82	A	85	LEU	0	-0.002	0.011	14.551	-0.027	-0.027	0.000	0.000	0.000
83	A	86	ALA	0	-0.032	-0.030	11.891	-0.018	-0.018	0.000	0.000	0.000
84	A	87	ASP	-1	-0.797	-0.868	9.184	-0.862	-0.862	0.000	0.000	0.000
85	A	88	HIS	0	0.015	0.014	11.899	-0.035	-0.035	0.000	0.000	0.000
86	A	89	LEU	0	-0.009	-0.017	15.469	-0.001	-0.001	0.000	0.000	0.000
87	A	90	PHE	0	-0.051	-0.007	8.446	-0.067	-0.067	0.000	0.000	0.000
88	A	91	GLU	-1	-0.899	-0.965	11.857	-0.569	-0.569	0.000	0.000	0.000
89	A	92	THR	0	-0.082	-0.040	13.995	0.051	0.051	0.000	0.000	0.000
90	A	93	ILE	0	-0.045	-0.014	13.856	0.043	0.043	0.000	0.000	0.000
91	A	94	ASN	0	0.043	0.020	15.181	-0.053	-0.053	0.000	0.000	0.000
92	A	95	PRO	0	0.065	0.015	12.930	-0.017	-0.017	0.000	0.000	0.000
93	A	96	ALA	0	0.051	0.024	14.189	-0.016	-0.016	0.000	0.000	0.000
94	A	97	GLU	-1	-0.896	-0.946	15.954	-0.226	-0.226	0.000	0.000	0.000
95	A	98	PHE	0	-0.078	-0.042	11.411	-0.021	-0.021	0.000	0.000	0.000
96	A	99	GLU	-1	-0.885	-0.907	13.722	-0.223	-0.223	0.000	0.000	0.000
97	A	100	GLN	0	-0.062	-0.042	15.975	0.022	0.022	0.000	0.000	0.000
98	A	101	VAL	0	-0.001	0.005	18.743	0.008	0.008	0.000	0.000	0.000
99	A	102	ASN	0	0.025	-0.005	22.116	0.006	0.006	0.000	0.000	0.000
100	A	103	MET	0	0.014	0.036	24.635	0.008	0.008	0.000	0.000	0.000
101	A	104	VAL	0	0.003	-0.001	27.159	0.001	0.001	0.000	0.000	0.000
102	A	105	LEU	0	0.014	0.005	30.693	0.002	0.002	0.000	0.000	0.000
103	A	106	GLN	0	-0.015	-0.031	33.340	0.003	0.003	0.000	0.000	0.000
104	A	107	GLY	0	0.005	0.016	36.802	-0.001	-0.001	0.000	0.000	0.000
105	A	108	PHE	0	0.023	0.015	35.933	-0.001	-0.001	0.000	0.000	0.000
106	A	109	VAL	0	0.051	0.011	40.395	0.001	0.001	0.000	0.000	0.000
107	A	110	GLU	-1	-0.720	-0.841	42.293	-0.038	-0.038	0.000	0.000	0.000
108	A	111	THR	0	-0.020	-0.016	43.359	-0.002	-0.002	0.000	0.000	0.000
109	A	112	SER	0	-0.022	-0.009	41.897	0.000	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.023	-0.008	37.565	-0.002	-0.002	0.000	0.000	0.000
111	A	114	LEU	0	0.013	0.006	39.734	-0.003	-0.003	0.000	0.000	0.000
112	A	115	PRO	0	0.045	0.020	41.543	-0.002	-0.002	0.000	0.000	0.000
113	A	116	VAL	0	-0.002	0.008	36.307	-0.002	-0.002	0.000	0.000	0.000
114	A	117	LEU	0	-0.041	-0.014	35.799	-0.004	-0.004	0.000	0.000	0.000
115	A	118	GLU	-1	-0.932	-0.976	38.229	-0.045	-0.045	0.000	0.000	0.000
116	A	119	LEU	0	-0.031	-0.010	39.039	-0.001	-0.001	0.000	0.000	0.000
117	A	120	SER	0	-0.045	-0.050	34.836	-0.004	-0.004	0.000	0.000	0.000
118	A	121	ALA	0	-0.040	-0.012	36.241	-0.004	-0.004	0.000	0.000	0.000
119	A	122	ASP	-1	-0.790	-0.878	38.052	-0.050	-0.050	0.000	0.000	0.000
120	A	123	GLU	-1	-0.984	-1.003	34.368	-0.078	-0.078	0.000	0.000	0.000
121	A	124	SER	0	-0.015	-0.016	36.351	0.000	0.000	0.000	0.000	0.000
122	A	125	HIS	0	-0.037	-0.002	29.814	0.005	0.005	0.000	0.000	0.000
123	A	126	ILE	0	-0.050	-0.027	30.801	-0.007	-0.007	0.000	0.000	0.000
124	A	127	GLU	-1	-0.844	-0.908	34.206	-0.060	-0.060	0.000	0.000	0.000
125	A	128	PHE	0	-0.033	-0.028	34.832	-0.004	-0.004	0.000	0.000	0.000
126	A	129	ARG	1	0.943	0.983	34.189	0.067	0.067	0.000	0.000	0.000
127	A	130	GLU	-1	-0.829	-0.919	37.532	-0.041	-0.041	0.000	0.000	0.000
128	A	131	HIS	0	-0.074	-0.031	35.399	-0.001	-0.001	0.000	0.000	0.000
129	A	132	SER	0	-0.039	-0.036	38.007	0.002	0.002	0.000	0.000	0.000
130	A	133	ARG	1	0.838	0.873	39.990	0.035	0.035	0.000	0.000	0.000
131	A	134	ASN	0	-0.010	0.006	41.479	0.002	0.002	0.000	0.000	0.000
132	A	135	ALA	0	0.010	-0.006	44.412	-0.001	-0.001	0.000	0.000	0.000
133	A	136	HIS	0	-0.016	-0.005	41.748	0.000	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.012	-0.012	36.963	0.000	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.006	0.020	39.515	0.001	0.001	0.000	0.000	0.000
136	A	139	VAL	0	-0.045	-0.018	34.100	-0.002	-0.002	0.000	0.000	0.000
137	A	140	TRP	0	0.062	0.025	35.480	0.001	0.001	0.000	0.000	0.000
138	A	141	LYS	1	0.822	0.921	30.460	0.072	0.072	0.000	0.000	0.000
139	A	142	ILE	0	0.024	0.014	31.173	0.003	0.003	0.000	0.000	0.000
140	A	143	ILE	0	-0.002	-0.022	30.600	-0.005	-0.005	0.000	0.000	0.000
141	A	144	SER	0	0.040	0.029	28.338	0.001	0.001	0.000	0.000	0.000
142	A	145	THR	0	-0.026	-0.028	28.916	-0.007	-0.007	0.000	0.000	0.000
143	A	146	SER	0	-0.014	-0.002	29.414	-0.003	-0.003	0.000	0.000	0.000
144	A	147	TYR	0	-0.053	-0.052	25.049	-0.008	-0.008	0.000	0.000	0.000
145	A	148	GLN	0	0.009	-0.006	22.211	0.019	0.019	0.000	0.000	0.000
146	A	149	ASP	-1	-0.838	-0.930	24.264	-0.157	-0.157	0.000	0.000	0.000
147	A	150	GLU	-1	-0.902	-0.963	25.723	-0.077	-0.077	0.000	0.000	0.000
148	A	151	LEU	0	-0.051	-0.006	26.254	-0.006	-0.006	0.000	0.000	0.000
149	A	152	THR	0	-0.019	-0.023	28.066	0.010	0.010	0.000	0.000	0.000
150	A	153	VAL	0	0.018	0.015	29.840	-0.001	-0.001	0.000	0.000	0.000
151	A	154	SER	0	0.017	-0.005	32.411	0.003	0.003	0.000	0.000	0.000
152	A	155	LEU	0	-0.003	0.017	34.609	0.000	0.000	0.000	0.000	0.000
153	A	156	HIS	0	-0.007	-0.013	33.387	0.004	0.004	0.000	0.000	0.000
154	A	157	ILE	0	0.032	0.008	38.728	0.001	0.001	0.000	0.000	0.000
155	A	158	THR	0	-0.016	-0.008	42.326	0.001	0.001	0.000	0.000	0.000
156	A	159	THR	0	-0.053	-0.028	39.033	0.001	0.001	0.000	0.000	0.000
157	A	160	GLY	0	0.027	0.028	40.629	0.001	0.001	0.000	0.000	0.000
158	A	161	LYS	1	0.873	0.946	35.054	0.026	0.026	0.000	0.000	0.000
159	A	162	LEU	0	0.061	0.029	33.777	0.000	0.000	0.000	0.000	0.000
160	A	163	GLN	0	-0.038	-0.022	28.397	0.002	0.002	0.000	0.000	0.000
161	A	164	ILE	0	0.023	0.015	27.318	-0.001	-0.001	0.000	0.000	0.000
162	A	165	GLN	0	-0.031	-0.034	25.497	0.001	0.001	0.000	0.000	0.000
163	A	166	GLY	0	0.045	0.026	23.642	0.004	0.004	0.000	0.000	0.000
164	A	167	ARG	1	0.952	0.991	16.332	0.234	0.234	0.000	0.000	0.000
165	A	168	PRO	0	-0.024	0.013	19.226	0.018	0.018	0.000	0.000	0.000
166	A	169	LEU	0	-0.003	-0.012	19.537	-0.011	-0.011	0.000	0.000	0.000
167	A	170	SER	0	0.069	0.023	23.264	0.013	0.013	0.000	0.000	0.000
168	A	171	CYS	0	-0.002	0.011	26.686	0.013	0.013	0.000	0.000	0.000
169	A	172	TYR	0	-0.020	-0.022	25.044	0.010	0.010	0.000	0.000	0.000
170	A	173	ARG	1	0.896	0.945	21.631	0.173	0.173	0.000	0.000	0.000
171	A	174	VAL	0	0.059	0.050	27.857	0.008	0.008	0.000	0.000	0.000
172	A	175	PHE	0	0.020	0.010	30.866	0.008	0.008	0.000	0.000	0.000
173	A	176	THR	0	-0.024	-0.044	28.316	0.006	0.006	0.000	0.000	0.000
174	A	177	PHE	0	-0.042	-0.018	31.192	0.006	0.006	0.000	0.000	0.000
175	A	178	ASN	0	-0.036	-0.030	32.735	0.007	0.007	0.000	0.000	0.000
176	A	179	LEU	0	-0.025	0.004	32.925	0.005	0.005	0.000	0.000	0.000
177	A	180	ALA	0	0.007	-0.005	33.080	0.004	0.004	0.000	0.000	0.000
178	A	181	ALA	0	-0.075	-0.040	34.911	0.003	0.003	0.000	0.000	0.000
179	A	182	LEU	0	-0.014	-0.005	38.074	0.003	0.003	0.000	0.000	0.000
180	A	183	LEU	0	-0.056	0.005	32.933	0.002	0.002	0.000	0.000	0.000
181	A	184	ASP	-1	-0.898	-0.944	36.184	-0.034	-0.034	0.000	0.000	0.000
182	A	185	LEU	0	-0.019	-0.013	33.403	-0.003	-0.003	0.000	0.000	0.000
183	A	186	GLN	0	0.055	0.010	32.490	-0.001	-0.001	0.000	0.000	0.000
184	A	187	GLY	0	0.017	0.020	31.301	-0.004	-0.004	0.000	0.000	0.000
185	A	188	LEU	0	0.006	-0.007	31.032	-0.006	-0.006	0.000	0.000	0.000
186	A	189	GLU	-1	-0.785	-0.917	27.772	-0.051	-0.051	0.000	0.000	0.000
187	A	190	LYS	1	0.834	0.931	27.003	0.042	0.042	0.000	0.000	0.000
188	A	191	VAL	0	-0.006	-0.009	26.145	-0.009	-0.009	0.000	0.000	0.000
189	A	192	LEU	0	-0.069	-0.023	26.198	-0.010	-0.010	0.000	0.000	0.000
190	A	193	ILE	0	-0.019	-0.012	23.026	-0.010	-0.010	0.000	0.000	0.000
191	A	194	ARG	1	0.778	0.881	18.516	0.167	0.167	0.000	0.000	0.000
192	A	195	GLN	0	-0.001	-0.009	18.831	0.008	0.008	0.000	0.000	0.000
193	A	196	GLU	-1	-0.865	-0.946	22.870	-0.048	-0.048	0.000	0.000	0.000
194	A	197	ASP	-1	-0.940	-0.949	24.821	-0.016	-0.016	0.000	0.000	0.000
195	A	198	GLY	0	-0.034	-0.014	26.098	0.003	0.003	0.000	0.000	0.000
196	A	199	LYS	1	0.970	0.977	26.716	0.020	0.020	0.000	0.000	0.000
197	A	200	ALA	0	0.042	0.021	29.248	0.004	0.004	0.000	0.000	0.000
198	A	201	ASN	0	-0.022	-0.021	31.346	0.001	0.001	0.000	0.000	0.000
199	A	202	ILE	0	-0.067	-0.028	31.493	0.003	0.003	0.000	0.000	0.000
200	A	203	VAL	0	-0.010	0.006	32.424	0.002	0.002	0.000	0.000	0.000
201	A	204	GLN	0	-0.008	-0.013	35.071	-0.001	-0.001	0.000	0.000	0.000
202	A	205	GLN	0	0.047	0.005	37.855	-0.001	-0.001	0.000	0.000	0.000
203	A	206	GLU	-1	-0.777	-0.862	39.977	-0.019	-0.019	0.000	0.000	0.000
204	A	207	VAL	0	0.017	0.019	38.738	0.000	0.000	0.000	0.000	0.000
205	A	208	ALA	0	0.007	0.007	37.031	-0.001	-0.001	0.000	0.000	0.000
206	A	209	ARG	1	0.836	0.893	38.622	0.019	0.019	0.000	0.000	0.000
207	A	210	THR	0	0.009	0.005	41.983	0.000	0.000	0.000	0.000	0.000
208	A	211	TYR	0	-0.005	0.016	34.391	-0.001	-0.001	0.000	0.000	0.000
209	A	212	LEU	0	0.018	0.002	39.699	-0.001	-0.001	0.000	0.000	0.000
210	A	213	GLN	0	0.016	0.015	41.092	0.000	0.000	0.000	0.000	0.000
211	A	214	THR	0	-0.068	-0.053	42.234	0.001	0.001	0.000	0.000	0.000
212	A	215	VAL	0	-0.074	-0.037	38.871	0.000	0.000	0.000	0.000	0.000
213	A	216	MET	0	-0.050	-0.018	40.863	0.000	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.013	0.006	44.689	0.000	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.879	-0.942	47.783	-0.021	-0.021	0.000	0.000	0.000
216	A	219	ALA	0	-0.045	-0.016	46.975	0.000	0.000	0.000	0.000	0.000
217	A	220	TYR	0	-0.135	-0.143	45.144	0.000	0.000	0.000	0.000	0.000
218	A	221	PRO	0	-0.015	-0.006	48.053	0.000	0.000	0.000	0.000	0.000
219	A	222	HIS	0	-0.013	-0.009	50.535	0.001	0.001	0.000	0.000	0.000
220	A	223	LEU	0	-0.038	-0.006	43.826	-0.001	-0.001	0.000	0.000	0.000
221	A	224	HIS	0	0.036	0.021	46.844	0.000	0.000	0.000	0.000	0.000
222	A	225	VAL	0	0.077	0.035	46.224	-0.001	-0.001	0.000	0.000	0.000
223	A	226	THR	0	-0.019	-0.019	44.142	-0.001	-0.001	0.000	0.000	0.000
224	A	227	ALA	0	-0.009	0.000	42.204	-0.002	-0.002	0.000	0.000	0.000
225	A	228	GLU	-1	-0.771	-0.810	41.423	-0.027	-0.027	0.000	0.000	0.000
226	A	229	LYS	1	0.955	0.971	39.364	0.033	0.033	0.000	0.000	0.000
227	A	230	LEU	0	-0.037	-0.010	35.794	-0.001	-0.001	0.000	0.000	0.000
228	A	231	LEU	0	0.043	0.008	36.861	-0.003	-0.003	0.000	0.000	0.000
229	A	232	VAL	0	0.032	0.020	36.696	-0.001	-0.001	0.000	0.000	0.000
230	A	233	SER	0	-0.025	-0.018	35.519	0.001	0.001	0.000	0.000	0.000
231	A	234	GLY	0	0.033	0.002	32.771	-0.002	-0.002	0.000	0.000	0.000
232	A	235	LEU	0	-0.056	-0.016	31.916	-0.003	-0.003	0.000	0.000	0.000
233	A	236	CYS	0	-0.043	-0.028	32.382	0.001	0.001	0.000	0.000	0.000
234	A	237	VAL	0	0.008	0.003	27.923	0.000	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.812	0.892	27.830	0.057	0.057	0.000	0.000	0.000
236	A	239	LEU	0	-0.056	-0.030	27.734	0.000	0.000	0.000	0.000	0.000
237	A	240	ALA	0	-0.024	-0.004	28.035	0.004	0.004	0.000	0.000	0.000
238	A	241	ALA	0	-0.040	-0.002	23.949	0.000	0.000	0.000	0.000	0.000
239	A	242	PRO	0	-0.010	0.003	20.191	0.005	0.005	0.000	0.000	0.000
240	A	243	ASP	-1	-0.920	-0.973	16.166	-0.104	-0.104	0.000	0.000	0.000
241	A	244	LEU	0	-0.065	-0.032	17.126	-0.011	-0.011	0.000	0.000	0.000
242	A	245	PRO	0	0.002	0.006	13.723	0.002	0.002	0.000	0.000	0.000
243	A	246	ASP	-1	-0.803	-0.897	15.703	-0.174	-0.174	0.000	0.000	0.000
244	A	247	TYR	0	0.056	0.021	19.061	0.013	0.013	0.000	0.000	0.000
245	A	248	CYS	0	-0.049	-0.038	22.233	0.020	0.020	0.000	0.000	0.000
246	A	249	MET	0	0.018	0.012	24.024	0.005	0.005	0.000	0.000	0.000
247	A	250	LEU	0	0.016	0.010	24.693	0.010	0.010	0.000	0.000	0.000
248	A	251	LEU	0	-0.044	-0.019	27.609	0.009	0.009	0.000	0.000	0.000
249	A	252	TYR	0	-0.011	-0.024	28.630	0.003	0.003	0.000	0.000	0.000
250	A	253	PRO	0	-0.002	0.015	31.239	0.004	0.004	0.000	0.000	0.000
251	A	254	GLU	-1	-0.755	-0.849	33.084	-0.054	-0.054	0.000	0.000	0.000
252	A	255	LEU	0	0.000	0.012	31.615	0.003	0.003	0.000	0.000	0.000
253	A	256	ARG	1	0.977	0.991	35.442	0.053	0.053	0.000	0.000	0.000
254	A	257	THR	0	-0.008	-0.027	37.268	0.004	0.004	0.000	0.000	0.000
255	A	258	ILE	0	-0.020	-0.005	37.361	0.003	0.003	0.000	0.000	0.000
256	A	259	GLU	-1	-0.904	-0.951	39.148	-0.053	-0.053	0.000	0.000	0.000
257	A	260	GLY	0	-0.013	-0.018	41.108	0.002	0.002	0.000	0.000	0.000
258	A	261	VAL	0	-0.011	-0.011	43.409	0.002	0.002	0.000	0.000	0.000
259	A	262	LEU	0	0.009	0.006	43.267	0.002	0.002	0.000	0.000	0.000
260	A	263	LYS	1	0.927	0.968	43.294	0.047	0.047	0.000	0.000	0.000
261	A	264	SER	0	-0.039	-0.013	47.084	0.002	0.002	0.000	0.000	0.000
262	A	265	LYS	1	0.904	0.958	48.780	0.032	0.032	0.000	0.000	0.000
263	A	266	MET	0	-0.027	-0.007	48.102	0.000	0.000	0.000	0.000	0.000
264	A	267	SER	0	0.016	0.014	51.085	0.001	0.001	0.000	0.000	0.000
265	A	268	GLY	0	-0.003	0.007	53.005	0.001	0.001	0.000	0.000	0.000
266	A	269	LEU	0	-0.092	-0.051	52.851	0.001	0.001	0.000	0.000	0.000
267	A	270	GLY	0	0.005	0.015	56.124	0.000	0.000	0.000	0.000	0.000
268	A	271	MET	0	-0.057	-0.023	52.208	-0.001	-0.001	0.000	0.000	0.000
269	A	272	PRO	0	0.001	0.013	51.756	-0.001	-0.001	0.000	0.000	0.000
270	A	273	VAL	0	0.012	0.018	45.711	-0.001	-0.001	0.000	0.000	0.000
271	A	274	GLN	0	-0.028	-0.006	48.602	-0.001	-0.001	0.000	0.000	0.000
272	A	275	GLN	0	-0.051	-0.017	42.210	0.000	0.000	0.000	0.000	0.000
273	A	276	PRO	0	0.054	0.013	45.179	0.002	0.002	0.000	0.000	0.000
274	A	277	ALA	0	-0.019	-0.011	44.798	-0.002	-0.002	0.000	0.000	0.000
275	A	278	GLY	0	0.036	0.019	44.335	-0.002	-0.002	0.000	0.000	0.000
276	A	279	PHE	0	0.027	-0.023	41.745	0.002	0.002	0.000	0.000	0.000
277	A	280	GLY	0	0.051	0.034	44.809	0.001	0.001	0.000	0.000	0.000
278	A	281	THR	0	-0.016	-0.022	45.776	0.001	0.001	0.000	0.000	0.000
279	A	282	TYR	0	-0.072	-0.051	48.437	0.002	0.002	0.000	0.000	0.000
280	A	283	PHE	0	-0.025	-0.019	45.728	0.001	0.001	0.000	0.000	0.000
281	A	284	ASP	-1	-0.796	-0.886	47.656	-0.039	-0.039	0.000	0.000	0.000
282	A	285	LYS	1	0.887	0.928	39.070	0.060	0.060	0.000	0.000	0.000
283	A	286	PRO	0	-0.012	0.013	44.961	0.000	0.000	0.000	0.000	0.000
284	A	287	ALA	0	0.060	0.031	42.190	-0.002	-0.002	0.000	0.000	0.000
285	A	288	ALA	0	-0.046	-0.023	37.800	-0.001	-0.001	0.000	0.000	0.000
286	A	289	HIS	0	-0.004	0.009	39.109	-0.002	-0.002	0.000	0.000	0.000
287	A	290	TYR	0	0.008	-0.012	38.344	0.002	0.002	0.000	0.000	0.000
288	A	291	ILE	0	-0.020	-0.024	43.921	0.001	0.001	0.000	0.000	0.000
289	A	292	LEU	0	0.022	0.004	47.616	0.000	0.000	0.000	0.000	0.000
290	A	293	LYS	1	0.855	0.946	49.431	0.041	0.041	0.000	0.000	0.000
291	A	294	PRO	0	0.005	0.010	52.745	0.001	0.001	0.000	0.000	0.000
292	A	295	GLN	0	0.017	-0.007	55.194	0.001	0.001	0.000	0.000	0.000
293	A	296	PHE	0	0.049	0.013	53.584	0.001	0.001	0.000	0.000	0.000
294	A	297	ALA	0	0.013	0.002	53.916	0.001	0.001	0.000	0.000	0.000
295	A	298	ALA	0	-0.010	0.004	55.595	0.001	0.001	0.000	0.000	0.000
296	A	299	THR	0	-0.079	-0.038	57.584	0.001	0.001	0.000	0.000	0.000
297	A	300	LEU	0	-0.039	-0.013	53.616	0.000	0.000	0.000	0.000	0.000
298	A	301	ARG	1	0.901	0.932	55.763	0.025	0.025	0.000	0.000	0.000
299	A	302	PRO	0	0.063	0.008	55.031	-0.001	-0.001	0.000	0.000	0.000
300	A	303	GLU	-1	-0.845	-0.904	52.415	-0.027	-0.027	0.000	0.000	0.000
301	A	304	GLN	0	0.020	0.006	51.286	-0.001	-0.001	0.000	0.000	0.000
302	A	305	ILE	0	0.042	0.031	50.695	-0.002	-0.002	0.000	0.000	0.000
303	A	306	ASN	0	0.004	-0.001	48.650	-0.003	-0.003	0.000	0.000	0.000
304	A	307	ILE	0	0.009	0.019	46.674	-0.002	-0.002	0.000	0.000	0.000
305	A	308	ILE	0	0.016	0.005	45.727	-0.002	-0.002	0.000	0.000	0.000
306	A	309	SER	0	-0.006	-0.004	45.388	-0.002	-0.002	0.000	0.000	0.000
307	A	310	THR	0	-0.040	-0.010	41.885	-0.003	-0.003	0.000	0.000	0.000
308	A	311	ALA	0	0.003	0.002	41.183	-0.003	-0.003	0.000	0.000	0.000
309	A	312	TYR	0	0.002	-0.001	40.503	-0.004	-0.004	0.000	0.000	0.000
310	A	313	THR	0	0.005	-0.006	38.811	-0.003	-0.003	0.000	0.000	0.000
311	A	314	PHE	0	-0.018	-0.010	33.990	-0.004	-0.004	0.000	0.000	0.000
312	A	315	PHE	0	-0.007	-0.005	35.611	-0.005	-0.005	0.000	0.000	0.000
313	A	316	ASN	0	-0.011	-0.004	35.489	-0.007	-0.007	0.000	0.000	0.000
314	A	317	VAL	0	0.032	0.014	32.757	-0.004	-0.004	0.000	0.000	0.000
315	A	318	GLU	-1	-0.861	-0.929	30.323	-0.096	-0.096	0.000	0.000	0.000
316	A	319	ARG	1	0.919	0.974	30.387	0.064	0.064	0.000	0.000	0.000
317	A	320	HIS	0	0.003	0.019	30.917	-0.001	-0.001	0.000	0.000	0.000
318	A	321	SER	0	0.050	0.013	27.006	-0.010	-0.010	0.000	0.000	0.000
319	A	322	LEU	0	-0.080	-0.036	25.601	-0.012	-0.012	0.000	0.000	0.000
320	A	323	PHE	0	-0.019	-0.017	26.468	-0.010	-0.010	0.000	0.000	0.000
321	A	324	HIS	0	0.062	0.076	27.616	-0.007	-0.007	0.000	0.000	0.000
322	A	325	MET	0	-0.102	-0.035	21.025	-0.003	-0.003	0.000	0.000	0.000
323	A	326	GLU	-1	-0.932	-0.945	22.560	-0.141	-0.141	0.000	0.000	0.000
324	A	327	NME	0	-0.052	-0.027	23.338	-0.011	-0.011	0.000	0.000	0.000
325	A	335	ACE	0	0.005	-0.008	23.524	0.000	0.000	0.000	0.000	0.000
326	A	336	SER	0	0.013	-0.010	21.821	0.002	0.002	0.000	0.000	0.000
327	A	337	ASP	-1	-0.818	-0.889	18.295	-0.156	-0.156	0.000	0.000	0.000
328	A	338	MET	0	0.015	0.007	21.919	0.001	0.001	0.000	0.000	0.000
329	A	339	ALA	0	-0.010	-0.003	24.376	0.006	0.006	0.000	0.000	0.000
330	A	340	ARG	1	0.986	0.987	23.655	0.117	0.117	0.000	0.000	0.000
331	A	341	LEU	0	-0.040	-0.005	25.503	0.004	0.004	0.000	0.000	0.000
332	A	342	MET	0	0.038	0.014	27.290	0.004	0.004	0.000	0.000	0.000
333	A	343	GLY	0	0.008	0.014	29.755	0.005	0.005	0.000	0.000	0.000
334	A	344	LYS	1	0.815	0.887	27.509	0.098	0.098	0.000	0.000	0.000
335	A	345	ALA	0	0.035	0.013	31.515	0.003	0.003	0.000	0.000	0.000
336	A	346	THR	0	0.038	0.029	33.269	0.005	0.005	0.000	0.000	0.000
337	A	347	ARG	1	0.912	0.952	33.292	0.066	0.066	0.000	0.000	0.000
338	A	348	ALA	0	0.003	0.007	35.413	0.002	0.002	0.000	0.000	0.000
339	A	349	TRP	0	-0.021	-0.028	34.833	0.003	0.003	0.000	0.000	0.000
340	A	350	GLY	0	0.006	0.009	39.431	0.003	0.003	0.000	0.000	0.000
341	A	351	ILE	0	0.009	0.006	38.847	0.002	0.002	0.000	0.000	0.000
342	A	352	ILE	0	-0.011	-0.010	39.132	0.002	0.002	0.000	0.000	0.000
343	A	353	LYS	1	0.991	0.989	43.038	0.032	0.032	0.000	0.000	0.000
344	A	354	ASP	-1	-0.869	-0.937	45.174	-0.032	-0.032	0.000	0.000	0.000
345	A	355	LEU	0	-0.111	-0.056	43.670	0.001	0.001	0.000	0.000	0.000
346	A	356	TYR	0	-0.015	-0.019	45.479	0.001	0.001	0.000	0.000	0.000
347	A	357	ILE	0	-0.052	-0.012	49.246	0.002	0.002	0.000	0.000	0.000
348	A	358	NME	0	-0.016	0.006	50.864	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )