FMO DATABASE

FMODB ID: XY9Y2

Calculation Name: 4AMI-A-Xray44

Preferred Name:

Target Type:

Ligand Name: 2-[(2s)-3-[[1-(1h-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile

ligand 3-letter code: G90

PDB ID: 4AMI

Chain ID: A

ChEMBL ID:

UniProt ID: P07700

Base Structure: X-ray

Registration Date: 2019-02-27

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20190208

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	283
LigandCharge	G90=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-3981327.055817
FMO2-HF: Nuclear repulsion	3867059.303925
FMO2-HF: Total energy	-114267.751892
FMO2-MP2: Total energy	-114594.742012

3D Structure

Snapshot

Ligand structure

G90

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.
-257.577	-235.443	105.047	-47.020	-80.157	0.279

Interactive mode: IFIE and PIEDA for fragment #283(A:1359:G90)

Summations of interaction energy for fragment #283(A:1359:G90)

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.
-257.577	-235.443	105.047	-47.02	-80.157	-0.279

Interaction energy analysis for fragmet #283(A:1359:G90)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.722 / q_NPA : 0.816

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].
1	A	33	ALA	0	0.021	-0.005	21.645	0.093	0.093	0.000	0.000	0.000	0.000
2	A	34	GLU	-1	-0.877	-0.947	21.450	-10.360	-10.360	0.000	0.000	0.000	0.000
3	A	35	LEU	0	0.029	0.006	22.898	-0.274	-0.274	0.000	0.000	0.000	0.000
4	A	36	LEU	0	-0.016	-0.007	20.302	-0.166	-0.166	0.000	0.000	0.000	0.000
5	A	37	SER	0	0.032	0.021	18.295	-0.592	-0.592	0.000	0.000	0.000	0.000
6	A	38	GLN	0	0.003	0.007	18.981	-0.432	-0.432	0.000	0.000	0.000	0.000
7	A	39	GLN	0	-0.041	-0.019	21.358	0.069	0.069	0.000	0.000	0.000	0.000
8	A	40	TRP	0	-0.039	-0.017	11.124	-0.094	-0.094	0.000	0.000	0.000	0.000
9	A	41	GLU	-1	-0.880	-0.943	16.193	-15.024	-15.024	0.000	0.000	0.000	0.000
10	A	42	ALA	0	-0.006	0.012	17.745	-0.560	-0.560	0.000	0.000	0.000	0.000
11	A	43	GLY	0	-0.003	0.000	20.202	0.039	0.039	0.000	0.000	0.000	0.000
12	A	44	MET	0	0.005	-0.003	12.225	-0.071	-0.071	0.000	0.000	0.000	0.000
13	A	45	SER	0	-0.019	-0.027	16.250	-0.850	-0.850	0.000	0.000	0.000	0.000
14	A	46	LEU	0	-0.010	0.006	17.378	-0.250	-0.250	0.000	0.000	0.000	0.000
15	A	47	LEU	0	-0.001	0.013	15.481	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	48	MET	0	0.010	-0.003	10.488	-0.743	-0.743	0.000	0.000	0.000	0.000
17	A	49	ALA	0	0.009	0.009	14.785	-0.570	-0.570	0.000	0.000	0.000	0.000
18	A	50	LEU	0	-0.019	-0.006	17.471	0.268	0.268	0.000	0.000	0.000	0.000
19	A	51	VAL	0	-0.002	-0.003	12.175	0.142	0.142	0.000	0.000	0.000	0.000
20	A	52	VAL	0	0.010	0.003	13.324	-0.167	-0.167	0.000	0.000	0.000	0.000
21	A	53	LEU	0	0.002	-0.006	15.061	0.297	0.297	0.000	0.000	0.000	0.000
22	A	54	LEU	0	-0.042	-0.009	16.714	0.537	0.537	0.000	0.000	0.000	0.000
23	A	55	ILE	0	-0.015	-0.006	10.816	0.540	0.540	0.000	0.000	0.000	0.000
24	A	56	VAL	0	0.020	0.007	15.076	0.454	0.454	0.000	0.000	0.000	0.000
25	A	57	ALA	0	0.004	0.005	17.065	0.645	0.645	0.000	0.000	0.000	0.000
26	A	58	GLY	0	0.020	0.005	18.916	0.541	0.541	0.000	0.000	0.000	0.000
27	A	59	ASN	0	0.003	-0.032	14.455	0.966	0.966	0.000	0.000	0.000	0.000
28	A	60	VAL	0	0.023	0.026	18.198	0.398	0.398	0.000	0.000	0.000	0.000
29	A	61	LEU	0	-0.001	0.009	20.840	0.689	0.689	0.000	0.000	0.000	0.000
30	A	62	VAL	0	-0.030	-0.010	19.882	0.632	0.632	0.000	0.000	0.000	0.000
31	A	63	ILE	0	0.023	0.006	18.227	0.515	0.515	0.000	0.000	0.000	0.000
32	A	64	ALA	0	0.020	0.020	22.424	0.502	0.502	0.000	0.000	0.000	0.000
33	A	65	ALA	0	-0.033	-0.025	25.447	0.535	0.535	0.000	0.000	0.000	0.000
34	A	66	ILE	0	-0.050	-0.041	22.850	0.541	0.541	0.000	0.000	0.000	0.000
35	A	67	GLY	0	-0.014	-0.002	26.323	0.351	0.351	0.000	0.000	0.000	0.000
36	A	68	SER	0	-0.012	0.003	27.857	0.424	0.424	0.000	0.000	0.000	0.000
37	A	69	THR	0	-0.029	-0.009	30.430	0.512	0.512	0.000	0.000	0.000	0.000
38	A	70	GLN	0	0.047	0.008	31.293	-0.086	-0.086	0.000	0.000	0.000	0.000
39	A	71	ARG	1	0.920	0.974	32.993	8.531	8.531	0.000	0.000	0.000	0.000
40	A	72	LEU	0	-0.009	-0.009	27.676	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	73	GLN	0	0.026	0.042	28.081	-0.324	-0.324	0.000	0.000	0.000	0.000
42	A	74	THR	0	0.019	0.007	27.364	0.146	0.146	0.000	0.000	0.000	0.000
43	A	75	LEU	0	0.027	0.001	25.737	-0.251	-0.251	0.000	0.000	0.000	0.000
44	A	76	THR	0	0.029	0.014	22.521	-0.213	-0.213	0.000	0.000	0.000	0.000
45	A	77	ASN	0	0.003	-0.016	22.088	-0.801	-0.801	0.000	0.000	0.000	0.000
46	A	78	LEU	0	-0.019	-0.002	22.564	-0.249	-0.249	0.000	0.000	0.000	0.000
47	A	79	PHE	0	0.012	0.006	18.182	-0.445	-0.445	0.000	0.000	0.000	0.000
48	A	80	ILE	0	-0.014	0.001	17.702	-0.760	-0.760	0.000	0.000	0.000	0.000
49	A	81	THR	0	-0.003	-0.001	18.485	-0.400	-0.400	0.000	0.000	0.000	0.000
50	A	82	SER	0	0.008	0.014	15.031	-0.602	-0.602	0.000	0.000	0.000	0.000
51	A	83	LEU	0	0.017	0.004	12.469	-0.722	-0.722	0.000	0.000	0.000	0.000
52	A	84	ALA	0	0.053	0.032	13.838	-1.047	-1.047	0.000	0.000	0.000	0.000
53	A	85	CYS	0	-0.072	-0.041	15.039	-0.102	-0.102	0.000	0.000	0.000	0.000
54	A	86	ALA	0	0.017	0.012	10.401	-0.689	-0.689	0.000	0.000	0.000	0.000
55	A	87	ASP	-1	-0.845	-0.921	10.248	-25.396	-25.396	0.000	0.000	0.000	0.000
56	A	88	LEU	0	-0.057	-0.029	11.563	-0.286	-0.286	0.000	0.000	0.000	0.000
57	A	89	VAL	0	-0.003	-0.012	10.041	0.091	0.091	0.000	0.000	0.000	0.000
58	A	90	VAL	0	0.043	0.017	6.570	-1.279	-1.279	0.000	0.000	0.000	0.000
59	A	91	GLY	0	-0.003	-0.003	8.951	-0.700	-0.700	0.000	0.000	0.000	0.000
60	A	92	LEU	0	-0.028	-0.027	12.050	0.753	0.753	0.000	0.000	0.000	0.000
61	A	93	LEU	0	-0.019	-0.005	11.054	0.686	0.686	0.000	0.000	0.000	0.000
62	A	94	VAL	0	-0.002	0.019	4.693	-0.149	-0.070	-0.001	-0.003	-0.075	0.000
63	A	95	VAL	0	0.057	0.023	7.128	-1.700	-1.700	0.000	0.000	0.000	0.000
64	A	96	PRO	0	-0.009	0.004	8.905	0.494	0.494	0.000	0.000	0.000	0.000
65	A	97	PHE	0	0.021	0.009	7.613	1.096	1.096	0.000	0.000	0.000	0.000
66	A	98	GLY	0	0.040	0.023	5.992	-0.339	-0.339	0.000	0.000	0.000	0.000
67	A	99	ALA	0	-0.003	-0.013	6.637	1.262	1.262	0.000	0.000	0.000	0.000
68	A	100	THR	0	-0.070	-0.026	9.595	1.538	1.538	0.000	0.000	0.000	0.000
69	A	101	LEU	0	0.037	0.029	3.585	0.818	1.467	0.011	-0.098	-0.561	0.000
70	A	102	VAL	0	-0.028	-0.016	7.042	1.006	1.006	0.000	0.000	0.000	0.000
71	A	103	VAL	0	-0.058	-0.031	8.887	1.553	1.553	0.000	0.000	0.000	0.000
72	A	104	ARG	1	0.973	0.967	11.341	17.135	17.135	0.000	0.000	0.000	0.000
73	A	105	GLY	0	-0.008	0.020	8.563	0.859	0.859	0.000	0.000	0.000	0.000
74	A	106	THR	0	-0.010	0.000	7.771	-0.487	-0.487	0.000	0.000	0.000	0.000
75	A	107	TRP	0	-0.058	-0.022	6.105	-1.333	-1.333	0.000	0.000	0.000	0.000
76	A	108	LEU	0	0.004	-0.009	8.091	1.761	1.761	0.000	0.000	0.000	0.000
77	A	109	TRP	0	-0.029	-0.024	9.444	2.091	2.091	0.000	0.000	0.000	0.000
78	A	110	GLY	0	0.052	0.034	11.683	0.495	0.495	0.000	0.000	0.000	0.000
79	A	111	SER	0	0.079	0.016	9.898	-1.187	-1.187	0.000	0.000	0.000	0.000
80	A	112	PHE	0	0.022	0.015	10.399	-1.517	-1.517	0.000	0.000	0.000	0.000
81	A	113	LEU	0	0.023	0.004	10.656	-1.127	-1.127	0.000	0.000	0.000	0.000
82	A	199	CYS	0	-0.051	0.001	3.873	-3.587	-2.396	0.007	-0.544	-0.655	-0.003
83	A	115	GLU	-1	-0.779	-0.889	6.149	-27.937	-27.937	0.000	0.000	0.000	0.000
84	A	116	LEU	0	-0.015	-0.005	7.808	-2.099	-2.099	0.000	0.000	0.000	0.000
85	A	117	TRP	0	-0.039	-0.027	2.253	-5.455	-3.643	2.999	-1.200	-3.610	-0.005
86	A	118	THR	0	0.016	-0.003	2.671	-7.239	-6.374	0.858	-0.260	-1.463	-0.001
87	A	119	SER	0	-0.003	-0.018	4.128	-3.868	-3.699	-0.001	-0.002	-0.166	0.000
88	A	120	LEU	0	-0.027	-0.013	7.144	0.395	0.395	0.000	0.000	0.000	0.000
89	A	121	ASP	-1	-0.783	-0.830	1.740	-133.230	-141.302	30.997	-12.882	-10.042	-0.134
90	A	122	VAL	0	0.024	0.001	2.551	-4.185	-1.994	5.666	-1.853	-6.004	0.005
91	A	123	LEU	0	-0.009	0.013	3.596	3.100	3.531	0.006	0.198	-0.635	-0.001
92	A	124	CYS	0	-0.045	-0.015	6.277	4.252	4.252	0.000	0.000	0.000	0.000
93	A	125	VAL	0	-0.009	0.003	2.098	4.007	2.763	5.493	-1.125	-3.124	-0.004
94	A	126	THR	0	0.032	0.002	3.180	1.728	2.860	0.046	-0.463	-0.714	-0.004
95	A	127	ALA	0	0.048	0.024	4.973	3.275	3.308	-0.001	-0.004	-0.029	0.000
96	A	128	SER	0	-0.050	-0.016	8.118	3.386	3.386	0.000	0.000	0.000	0.000
97	A	129	ILE	0	-0.018	-0.007	6.336	2.604	2.604	0.000	0.000	0.000	0.000
98	A	130	GLU	-1	-0.838	-0.925	8.240	-19.687	-19.687	0.000	0.000	0.000	0.000
99	A	131	THR	0	-0.049	-0.045	10.587	2.167	2.167	0.000	0.000	0.000	0.000
100	A	132	LEU	0	-0.047	-0.029	11.773	1.659	1.659	0.000	0.000	0.000	0.000
101	A	133	CYS	0	-0.010	0.004	12.492	1.375	1.375	0.000	0.000	0.000	0.000
102	A	134	VAL	0	0.005	0.013	14.526	1.108	1.108	0.000	0.000	0.000	0.000
103	A	135	ILE	0	-0.037	-0.014	16.690	1.026	1.026	0.000	0.000	0.000	0.000
104	A	136	ALA	0	0.010	0.007	17.814	0.799	0.799	0.000	0.000	0.000	0.000
105	A	137	ILE	0	0.048	0.015	17.572	0.750	0.750	0.000	0.000	0.000	0.000
106	A	138	ASP	-1	-0.792	-0.857	20.667	-10.753	-10.753	0.000	0.000	0.000	0.000
107	A	139	ARG	1	0.828	0.900	22.482	11.502	11.502	0.000	0.000	0.000	0.000
108	A	140	TYR	0	0.072	0.034	23.499	0.419	0.419	0.000	0.000	0.000	0.000
109	A	141	LEU	0	-0.009	-0.002	24.264	0.456	0.456	0.000	0.000	0.000	0.000
110	A	142	ALA	0	-0.051	-0.028	26.636	0.389	0.389	0.000	0.000	0.000	0.000
111	A	143	ILE	0	-0.039	-0.015	27.561	0.280	0.280	0.000	0.000	0.000	0.000
112	A	144	THR	0	-0.003	-0.004	28.411	0.305	0.305	0.000	0.000	0.000	0.000
113	A	145	SER	0	-0.025	-0.006	30.496	0.362	0.362	0.000	0.000	0.000	0.000
114	A	146	PRO	0	0.036	0.025	32.032	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	147	PHE	0	0.038	0.011	33.042	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	148	ARG	1	0.972	1.009	32.255	8.196	8.196	0.000	0.000	0.000	0.000
117	A	149	TYR	0	-0.058	-0.074	25.317	0.045	0.045	0.000	0.000	0.000	0.000
118	A	150	GLN	0	-0.013	-0.012	30.366	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	151	SER	0	-0.030	-0.014	32.379	0.045	0.045	0.000	0.000	0.000	0.000
120	A	152	LEU	0	-0.050	-0.016	29.515	0.060	0.060	0.000	0.000	0.000	0.000
121	A	153	MET	0	-0.028	0.013	22.866	-0.137	-0.137	0.000	0.000	0.000	0.000
122	A	154	THR	0	0.062	0.023	28.072	0.057	0.057	0.000	0.000	0.000	0.000
123	A	155	ARG	1	0.956	0.936	27.050	9.551	9.551	0.000	0.000	0.000	0.000
124	A	156	ALA	0	-0.023	-0.005	26.247	-0.355	-0.355	0.000	0.000	0.000	0.000
125	A	157	ARG	1	0.919	0.934	25.298	9.060	9.060	0.000	0.000	0.000	0.000
126	A	158	ALA	0	0.058	0.037	22.576	-0.353	-0.353	0.000	0.000	0.000	0.000
127	A	159	LYS	1	0.968	0.981	21.168	10.318	10.318	0.000	0.000	0.000	0.000
128	A	160	VAL	0	0.039	0.030	20.878	-0.472	-0.472	0.000	0.000	0.000	0.000
129	A	161	ILE	0	0.003	0.007	18.032	-0.431	-0.431	0.000	0.000	0.000	0.000
130	A	162	ILE	0	0.006	0.001	16.764	-0.531	-0.531	0.000	0.000	0.000	0.000
131	A	163	CYS	0	-0.025	-0.014	15.920	-0.787	-0.787	0.000	0.000	0.000	0.000
132	A	164	THR	0	-0.011	-0.009	16.022	-0.454	-0.454	0.000	0.000	0.000	0.000
133	A	165	VAL	0	0.008	0.011	11.506	-0.367	-0.367	0.000	0.000	0.000	0.000
134	A	166	TRP	0	0.005	-0.006	11.363	-1.593	-1.593	0.000	0.000	0.000	0.000
135	A	167	ALA	0	-0.041	-0.011	12.064	-0.933	-0.933	0.000	0.000	0.000	0.000
136	A	168	ILE	0	-0.002	-0.002	9.992	-0.247	-0.247	0.000	0.000	0.000	0.000
137	A	169	SER	0	0.046	0.016	7.792	-1.376	-1.376	0.000	0.000	0.000	0.000
138	A	170	ALA	0	-0.008	-0.015	7.720	-2.175	-2.175	0.000	0.000	0.000	0.000
139	A	171	LEU	0	-0.057	-0.020	9.966	-0.790	-0.790	0.000	0.000	0.000	0.000
140	A	172	VAL	0	0.003	-0.010	5.269	0.164	0.164	0.000	0.000	0.000	0.000
141	A	173	SER	0	-0.017	-0.005	4.942	-3.372	-3.235	-0.001	-0.004	-0.132	0.000
142	A	174	PHE	0	0.022	-0.005	6.400	-0.753	-0.753	0.000	0.000	0.000	0.000
143	A	175	LEU	0	-0.015	0.009	9.883	-0.081	-0.081	0.000	0.000	0.000	0.000
144	A	176	PRO	0	0.017	0.003	7.425	0.714	0.714	0.000	0.000	0.000	0.000
145	A	177	ILE	0	0.016	0.005	5.554	0.362	0.362	0.000	0.000	0.000	0.000
146	A	178	MET	0	0.004	-0.001	9.655	0.887	0.887	0.000	0.000	0.000	0.000
147	A	179	MET	0	-0.044	-0.013	12.801	1.449	1.449	0.000	0.000	0.000	0.000
148	A	180	HIS	0	-0.068	-0.052	11.861	1.613	1.613	0.000	0.000	0.000	0.000
149	A	181	TRP	0	0.000	-0.001	10.252	0.291	0.291	0.000	0.000	0.000	0.000
150	A	182	TRP	0	-0.009	-0.002	7.273	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	183	ARG	1	0.868	0.970	8.814	21.579	21.579	0.000	0.000	0.000	0.000
152	A	184	ASP	-1	-0.884	-0.953	11.687	-16.781	-16.781	0.000	0.000	0.000	0.000
153	A	185	GLU	-1	-0.949	-0.976	13.425	-13.867	-13.867	0.000	0.000	0.000	0.000
154	A	186	ASP	-1	-0.908	-0.946	14.543	-14.893	-14.893	0.000	0.000	0.000	0.000
155	A	187	PRO	0	-0.003	-0.001	15.192	-0.507	-0.507	0.000	0.000	0.000	0.000
156	A	188	GLN	0	0.000	-0.011	10.579	0.229	0.229	0.000	0.000	0.000	0.000
157	A	189	ALA	0	0.024	0.012	10.520	-0.826	-0.826	0.000	0.000	0.000	0.000
158	A	190	LEU	0	0.005	-0.008	11.455	-0.773	-0.773	0.000	0.000	0.000	0.000
159	A	191	LYS	1	0.933	0.973	12.579	15.571	15.571	0.000	0.000	0.000	0.000
160	A	198	CYS	0	-0.109	-0.033	6.573	-2.368	-2.368	0.000	0.000	0.000	0.000
161	A	193	TYR	0	-0.003	0.006	8.932	-0.382	-0.382	0.000	0.000	0.000	0.000
162	A	194	GLN	0	-0.047	-0.026	11.041	0.011	0.011	0.000	0.000	0.000	0.000
163	A	195	ASP	-1	-0.879	-0.931	10.931	-17.956	-17.956	0.000	0.000	0.000	0.000
164	A	196	PRO	0	-0.048	-0.027	10.194	-1.518	-1.518	0.000	0.000	0.000	0.000
165	A	197	GLY	0	0.027	0.023	9.883	-0.387	-0.387	0.000	0.000	0.000	0.000
166	A	200	ASP	-1	-0.803	-0.912	1.777	-63.917	-64.038	15.441	-8.039	-7.280	-0.074
167	A	201	PHE	0	-0.036	-0.019	2.368	-2.446	1.493	2.576	-0.152	-6.363	0.006
168	A	202	VAL	0	0.025	0.008	4.199	1.783	2.237	0.001	-0.054	-0.401	0.000
169	A	203	THR	0	-0.013	-0.008	4.858	0.418	0.569	-0.001	-0.008	-0.143	0.000
170	A	204	ASN	0	-0.014	-0.009	7.603	0.981	0.981	0.000	0.000	0.000	0.000
171	A	205	ARG	1	0.954	0.939	8.466	15.366	15.366	0.000	0.000	0.000	0.000
172	A	206	ALA	0	0.019	0.023	9.006	-0.447	-0.447	0.000	0.000	0.000	0.000
173	A	207	TYR	0	0.044	0.022	3.536	-2.718	-1.876	0.014	-0.149	-0.707	0.000
174	A	208	ALA	0	0.028	0.042	4.358	-3.219	-2.959	-0.001	-0.017	-0.242	0.000
175	A	209	ILE	0	0.007	-0.005	4.630	-2.132	-1.957	-0.001	-0.009	-0.165	0.000
176	A	210	ALA	0	0.003	-0.005	6.733	-0.616	-0.616	0.000	0.000	0.000	0.000
177	A	211	SER	0	-0.018	-0.028	2.362	-6.213	-4.492	1.993	-1.225	-2.488	-0.013
178	A	212	SER	0	0.044	0.022	2.449	-6.495	-4.913	1.818	-1.211	-2.190	-0.015
179	A	213	ILE	0	-0.038	-0.025	4.214	1.168	1.300	0.001	-0.009	-0.124	0.000
180	A	214	ILE	0	-0.037	-0.024	5.550	1.088	1.088	0.000	0.000	0.000	0.000
181	A	215	SER	0	-0.002	0.010	2.339	-0.620	0.233	2.521	-1.352	-2.022	-0.002
182	A	216	PHE	0	-0.004	0.002	4.195	0.816	1.099	-0.001	-0.032	-0.250	0.000
183	A	217	TYR	0	-0.018	-0.034	5.926	2.545	2.545	0.000	0.000	0.000	0.000
184	A	218	ILE	0	0.018	0.011	8.823	1.646	1.646	0.000	0.000	0.000	0.000
185	A	219	PRO	0	0.044	0.022	7.785	1.639	1.639	0.000	0.000	0.000	0.000
186	A	220	LEU	0	0.027	0.020	10.033	1.238	1.238	0.000	0.000	0.000	0.000
187	A	221	LEU	0	-0.011	-0.004	11.613	1.269	1.269	0.000	0.000	0.000	0.000
188	A	222	ILE	0	0.000	0.005	13.527	1.024	1.024	0.000	0.000	0.000	0.000
189	A	223	MET	0	0.007	0.008	13.835	0.790	0.790	0.000	0.000	0.000	0.000
190	A	224	ILE	0	0.002	0.003	15.361	0.914	0.914	0.000	0.000	0.000	0.000
191	A	225	PHE	0	-0.015	-0.009	17.646	0.926	0.926	0.000	0.000	0.000	0.000
192	A	226	VAL	0	0.001	-0.011	19.006	0.689	0.689	0.000	0.000	0.000	0.000
193	A	227	ALA	0	0.020	0.003	19.278	0.560	0.560	0.000	0.000	0.000	0.000
194	A	228	LEU	0	-0.030	-0.016	21.087	0.537	0.537	0.000	0.000	0.000	0.000
195	A	229	ARG	1	0.908	0.965	23.449	10.670	10.670	0.000	0.000	0.000	0.000
196	A	230	VAL	0	0.026	0.016	23.284	0.408	0.408	0.000	0.000	0.000	0.000
197	A	231	TYR	0	-0.060	-0.026	25.281	0.352	0.352	0.000	0.000	0.000	0.000
198	A	232	ARG	1	0.937	0.965	27.092	9.546	9.546	0.000	0.000	0.000	0.000
199	A	233	GLU	-1	-0.875	-0.955	28.914	-8.593	-8.593	0.000	0.000	0.000	0.000
200	A	234	ALA	0	-0.068	-0.022	29.286	0.206	0.206	0.000	0.000	0.000	0.000
201	A	235	LYS	1	0.897	0.949	31.156	8.264	8.264	0.000	0.000	0.000	0.000
202	A	236	GLU	-1	-0.953	-0.976	33.615	-8.053	-8.053	0.000	0.000	0.000	0.000
203	A	237	GLN	0	-0.031	0.004	33.104	0.044	0.044	0.000	0.000	0.000	0.000
204	A	238	NME	0	-0.015	0.000	35.933	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	281	ACE	0	-0.001	-0.011	40.834	0.038	0.038	0.000	0.000	0.000	0.000
206	A	282	LEU	0	0.075	0.034	35.575	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	283	MET	0	-0.024	-0.022	35.235	-0.257	-0.257	0.000	0.000	0.000	0.000
208	A	284	ARG	1	0.916	0.946	33.155	7.831	7.831	0.000	0.000	0.000	0.000
209	A	285	GLU	-1	-0.824	-0.895	31.510	-8.726	-8.726	0.000	0.000	0.000	0.000
210	A	286	HIS	0	0.089	0.047	29.917	-0.463	-0.463	0.000	0.000	0.000	0.000
211	A	287	LYS	1	0.917	0.971	29.153	8.638	8.638	0.000	0.000	0.000	0.000
212	A	288	ALA	0	0.010	-0.011	26.919	-0.412	-0.412	0.000	0.000	0.000	0.000
213	A	289	LEU	0	0.077	0.029	24.896	-0.509	-0.509	0.000	0.000	0.000	0.000
214	A	290	LYS	1	0.974	0.995	24.152	9.877	9.877	0.000	0.000	0.000	0.000
215	A	291	THR	0	-0.049	-0.038	22.312	-0.297	-0.297	0.000	0.000	0.000	0.000
216	A	292	LEU	0	0.016	0.009	20.488	-0.499	-0.499	0.000	0.000	0.000	0.000
217	A	293	GLY	0	0.045	0.024	19.398	-0.573	-0.573	0.000	0.000	0.000	0.000
218	A	294	ILE	0	-0.067	-0.036	19.467	-0.198	-0.198	0.000	0.000	0.000	0.000
219	A	295	ILE	0	0.002	0.003	16.378	-0.384	-0.384	0.000	0.000	0.000	0.000
220	A	296	MET	0	0.004	0.010	14.896	-0.820	-0.820	0.000	0.000	0.000	0.000
221	A	297	GLY	0	0.004	0.018	14.470	-0.797	-0.797	0.000	0.000	0.000	0.000
222	A	298	VAL	0	0.002	-0.014	14.022	-0.313	-0.313	0.000	0.000	0.000	0.000
223	A	299	PHE	0	0.054	0.036	7.402	-0.517	-0.517	0.000	0.000	0.000	0.000
224	A	300	THR	0	-0.020	-0.025	10.083	-1.632	-1.632	0.000	0.000	0.000	0.000
225	A	301	LEU	0	-0.049	-0.032	11.305	-0.620	-0.620	0.000	0.000	0.000	0.000
226	A	302	CYS	0	-0.066	-0.019	9.682	0.149	0.149	0.000	0.000	0.000	0.000
227	A	303	TRP	0	0.070	0.033	2.537	-5.481	-3.121	1.740	-1.166	-2.933	0.006
228	A	304	LEU	0	-0.038	-0.010	7.200	-1.342	-1.342	0.000	0.000	0.000	0.000
229	A	305	PRO	0	-0.006	-0.002	9.638	0.128	0.128	0.000	0.000	0.000	0.000
230	A	306	PHE	0	0.049	0.026	2.428	-6.052	-1.398	2.858	-1.720	-5.792	-0.009
231	A	307	PHE	0	0.033	0.008	2.730	-3.360	-0.754	2.510	-1.117	-3.999	0.013
232	A	308	LEU	0	-0.030	0.001	7.433	1.498	1.498	0.000	0.000	0.000	0.000
233	A	309	VAL	0	0.030	0.017	8.239	1.097	1.097	0.000	0.000	0.000	0.000
234	A	310	ASN	0	-0.026	-0.008	2.764	0.401	1.504	0.757	-0.510	-1.350	0.005
235	A	311	ILE	0	-0.007	0.004	6.590	0.907	0.907	0.000	0.000	0.000	0.000
236	A	312	VAL	0	-0.010	-0.010	9.323	1.275	1.275	0.000	0.000	0.000	0.000
237	A	313	ASN	0	0.033	0.003	7.376	2.099	2.099	0.000	0.000	0.000	0.000
238	A	314	VAL	0	-0.051	0.000	8.611	0.458	0.458	0.000	0.000	0.000	0.000
239	A	315	PHE	0	-0.051	-0.029	11.191	0.957	0.957	0.000	0.000	0.000	0.000
240	A	316	ASN	0	-0.037	-0.030	13.965	0.568	0.568	0.000	0.000	0.000	0.000
241	A	317	ARG	1	0.967	0.977	11.636	15.442	15.442	0.000	0.000	0.000	0.000
242	A	318	ASP	-1	-0.843	-0.905	11.032	-16.102	-16.102	0.000	0.000	0.000	0.000
243	A	319	LEU	0	-0.114	-0.043	13.294	0.292	0.292	0.000	0.000	0.000	0.000
244	A	320	VAL	0	-0.021	-0.013	8.347	0.322	0.322	0.000	0.000	0.000	0.000
245	A	321	PRO	0	0.014	0.014	9.587	-0.414	-0.414	0.000	0.000	0.000	0.000
246	A	322	ASP	-1	-0.814	-0.917	5.755	-23.338	-23.338	0.000	0.000	0.000	0.000
247	A	323	TRP	0	0.004	-0.011	5.051	-2.271	-2.187	-0.001	-0.001	-0.082	0.000
248	A	324	LEU	0	-0.010	0.011	7.179	-1.049	-1.049	0.000	0.000	0.000	0.000
249	A	325	PHE	0	0.032	0.015	2.339	-4.317	-2.195	1.725	-0.905	-2.943	0.007
250	A	326	VAL	0	0.042	0.014	2.374	-5.292	-4.517	1.704	-0.629	-1.850	0.005
251	A	327	ALA	0	-0.023	-0.012	4.252	-1.984	-1.865	0.001	-0.025	-0.095	0.000
252	A	328	PHE	0	0.019	-0.010	7.704	0.091	0.091	0.000	0.000	0.000	0.000
253	A	329	ASN	0	0.031	0.022	1.750	-32.717	-38.005	22.667	-8.846	-8.532	-0.054
254	A	330	TRP	0	-0.024	0.004	5.086	-2.042	-1.802	-0.001	-0.004	-0.235	0.000
255	A	331	LEU	0	-0.047	-0.009	7.730	2.005	2.005	0.000	0.000	0.000	0.000
256	A	332	GLY	0	0.031	0.007	5.772	1.802	1.802	0.000	0.000	0.000	0.000
257	A	333	TYR	0	-0.057	-0.058	2.372	3.655	7.370	0.647	-1.600	-2.761	-0.007
258	A	334	ALA	0	0.011	0.006	6.818	2.342	2.342	0.000	0.000	0.000	0.000
259	A	335	ASN	0	0.041	-0.005	9.191	3.372	3.372	0.000	0.000	0.000	0.000
260	A	336	SER	0	-0.016	0.002	9.087	0.641	0.641	0.000	0.000	0.000	0.000
261	A	337	ALA	0	-0.012	-0.011	11.154	1.382	1.382	0.000	0.000	0.000	0.000
262	A	338	MET	0	-0.052	-0.013	13.070	1.602	1.602	0.000	0.000	0.000	0.000
263	A	339	ASN	0	0.066	0.025	14.642	1.401	1.401	0.000	0.000	0.000	0.000
264	A	340	PRO	0	0.022	0.010	16.630	1.063	1.063	0.000	0.000	0.000	0.000
265	A	341	ILE	0	0.029	0.024	18.484	0.935	0.935	0.000	0.000	0.000	0.000
266	A	342	ILE	0	0.002	0.005	17.617	0.947	0.947	0.000	0.000	0.000	0.000
267	A	343	TYR	0	0.007	-0.008	18.634	0.577	0.577	0.000	0.000	0.000	0.000
268	A	344	CYS	0	-0.014	0.002	23.306	0.729	0.729	0.000	0.000	0.000	0.000
269	A	345	ARG	1	0.871	0.942	24.289	11.931	11.931	0.000	0.000	0.000	0.000
270	A	346	SER	0	-0.029	-0.001	26.903	0.593	0.593	0.000	0.000	0.000	0.000
271	A	347	PRO	0	-0.016	-0.025	28.625	-0.065	-0.065	0.000	0.000	0.000	0.000
272	A	348	ASP	-1	-0.897	-0.958	30.912	-9.050	-9.050	0.000	0.000	0.000	0.000
273	A	349	PHE	0	0.058	0.033	24.400	0.100	0.100	0.000	0.000	0.000	0.000
274	A	350	ARG	1	0.912	0.971	28.174	9.811	9.811	0.000	0.000	0.000	0.000
275	A	351	LYS	1	0.914	0.944	29.569	8.524	8.524	0.000	0.000	0.000	0.000
276	A	352	ALA	0	0.020	0.017	29.069	0.160	0.160	0.000	0.000	0.000	0.000
277	A	353	PHE	0	0.013	-0.009	23.237	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	354	LYS	1	0.939	0.960	28.526	9.273	9.273	0.000	0.000	0.000	0.000
279	A	355	ARG	1	0.891	0.963	31.460	9.429	9.429	0.000	0.000	0.000	0.000
280	A	356	LEU	0	-0.030	-0.019	27.255	0.124	0.124	0.000	0.000	0.000	0.000
281	A	357	LEU	0	-0.098	-0.021	26.572	-0.085	-0.085	0.000	0.000	0.000	0.000
282	A	358	ALA	-1	-0.891	-0.936	30.508	-8.946	-8.946	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #283(A:1359:G90)