FMO DATABASE

FMODB ID: X6ZNZ

Calculation Name: 4BVN-A-Xray44

Preferred Name:

Target Type:

Ligand Name: 4-{[(2s)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3h-indole-2-carbonitrile

ligand 3-letter code: P32

PDB ID: 4BVN

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	290
LigandCharge	P32=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-4151470.930192
FMO2-HF: Nuclear repulsion	4034248.456329
FMO2-HF: Total energy	-117222.473864
FMO2-MP2: Total energy	-117557.679228

3D Structure

Snapshot

Ligand structure

P32

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.
-159.132	-144.817	100.174	-45.207	-69.290	0.225

Interactive mode: IFIE and PIEDA for fragment #290(A:1361:P32)

Summations of interaction energy for fragment #290(A:1361:P32)

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.
-159.132	-144.817	100.174	-45.207	-69.29	-0.225

Interaction energy analysis for fragmet #290(A:1361:P32)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.773 / q_NPA : 0.829

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	36	LEU	0	0.024	0.004	24.173	0.016	0.016	0.000	0.000	0.000	0.000
2	A	37	SER	0	0.069	0.017	20.684	-0.151	-0.151	0.000	0.000	0.000	0.000
3	A	38	GLN	0	0.079	0.040	20.596	-0.987	-0.987	0.000	0.000	0.000	0.000
4	A	39	GLN	0	0.016	-0.007	22.362	-0.503	-0.503	0.000	0.000	0.000	0.000
5	A	40	TRP	0	-0.029	0.011	13.143	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	41	GLU	-1	-0.832	-0.921	17.330	-15.934	-15.934	0.000	0.000	0.000	0.000
7	A	42	ALA	0	-0.033	-0.004	18.456	-0.501	-0.501	0.000	0.000	0.000	0.000
8	A	43	GLY	0	-0.012	-0.007	20.361	-0.112	-0.112	0.000	0.000	0.000	0.000
9	A	44	MET	0	-0.004	-0.015	13.517	-0.497	-0.497	0.000	0.000	0.000	0.000
10	A	45	SER	0	-0.014	0.001	15.867	-1.044	-1.044	0.000	0.000	0.000	0.000
11	A	46	LEU	0	-0.009	0.001	17.123	-0.370	-0.370	0.000	0.000	0.000	0.000
12	A	47	LEU	0	0.022	0.009	15.213	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	48	MET	0	-0.006	-0.008	10.018	-0.777	-0.777	0.000	0.000	0.000	0.000
14	A	49	ALA	0	0.020	0.017	14.528	-0.675	-0.675	0.000	0.000	0.000	0.000
15	A	50	LEU	0	-0.017	-0.008	17.079	0.236	0.236	0.000	0.000	0.000	0.000
16	A	51	VAL	0	-0.011	0.002	12.204	0.130	0.130	0.000	0.000	0.000	0.000
17	A	52	VAL	0	0.030	0.017	12.823	-0.243	-0.243	0.000	0.000	0.000	0.000
18	A	53	LEU	0	-0.004	0.007	14.929	0.259	0.259	0.000	0.000	0.000	0.000
19	A	54	LEU	0	-0.013	-0.004	16.513	0.450	0.450	0.000	0.000	0.000	0.000
20	A	55	ILE	0	-0.017	0.001	10.566	0.495	0.495	0.000	0.000	0.000	0.000
21	A	56	VAL	0	0.007	0.002	14.760	0.407	0.407	0.000	0.000	0.000	0.000
22	A	57	ALA	0	0.016	0.007	16.528	0.600	0.600	0.000	0.000	0.000	0.000
23	A	58	GLY	0	0.018	0.006	18.524	0.638	0.638	0.000	0.000	0.000	0.000
24	A	59	ASN	0	-0.014	-0.040	14.231	1.059	1.059	0.000	0.000	0.000	0.000
25	A	60	VAL	0	0.033	0.025	17.767	0.453	0.453	0.000	0.000	0.000	0.000
26	A	61	LEU	0	-0.004	-0.008	20.457	0.677	0.677	0.000	0.000	0.000	0.000
27	A	62	VAL	0	-0.026	-0.009	19.424	0.686	0.686	0.000	0.000	0.000	0.000
28	A	63	ILE	0	0.034	0.017	18.142	0.636	0.636	0.000	0.000	0.000	0.000
29	A	64	ALA	0	0.026	0.025	22.313	0.560	0.560	0.000	0.000	0.000	0.000
30	A	65	ALA	0	-0.014	0.001	25.115	0.575	0.575	0.000	0.000	0.000	0.000
31	A	66	ILE	0	-0.034	-0.024	22.579	0.588	0.588	0.000	0.000	0.000	0.000
32	A	67	GLY	0	-0.019	0.001	26.387	0.374	0.374	0.000	0.000	0.000	0.000
33	A	68	SER	0	-0.009	0.005	28.018	0.424	0.424	0.000	0.000	0.000	0.000
34	A	69	THR	0	-0.032	-0.035	29.997	0.490	0.490	0.000	0.000	0.000	0.000
35	A	70	GLN	0	0.078	0.035	31.423	-0.286	-0.286	0.000	0.000	0.000	0.000
36	A	71	ARG	1	0.931	0.943	32.952	8.548	8.548	0.000	0.000	0.000	0.000
37	A	72	LEU	0	-0.027	0.008	27.065	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	73	GLN	0	0.020	0.025	27.630	-0.386	-0.386	0.000	0.000	0.000	0.000
39	A	74	THR	0	-0.020	-0.014	26.913	0.181	0.181	0.000	0.000	0.000	0.000
40	A	75	LEU	0	0.037	0.002	24.885	-0.286	-0.286	0.000	0.000	0.000	0.000
41	A	76	THR	0	0.057	0.024	21.809	-0.206	-0.206	0.000	0.000	0.000	0.000
42	A	77	ASN	0	0.020	0.003	21.384	-0.917	-0.917	0.000	0.000	0.000	0.000
43	A	78	LEU	0	-0.032	-0.007	22.060	-0.258	-0.258	0.000	0.000	0.000	0.000
44	A	79	PHE	0	0.010	0.001	17.927	-0.435	-0.435	0.000	0.000	0.000	0.000
45	A	80	ILE	0	0.000	-0.004	17.269	-0.740	-0.740	0.000	0.000	0.000	0.000
46	A	81	THR	0	-0.006	-0.002	17.703	-0.526	-0.526	0.000	0.000	0.000	0.000
47	A	82	SER	0	-0.035	-0.005	13.860	-0.619	-0.619	0.000	0.000	0.000	0.000
48	A	83	LEU	0	0.036	0.008	12.555	-0.784	-0.784	0.000	0.000	0.000	0.000
49	A	84	ALA	0	0.035	0.031	13.262	-1.091	-1.091	0.000	0.000	0.000	0.000
50	A	85	CYS	0	-0.046	-0.027	14.679	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	86	ALA	0	0.013	0.011	9.635	-0.707	-0.707	0.000	0.000	0.000	0.000
52	A	87	ASP	-1	-0.837	-0.908	9.798	-25.593	-25.593	0.000	0.000	0.000	0.000
53	A	88	LEU	0	-0.048	-0.031	11.076	-0.727	-0.727	0.000	0.000	0.000	0.000
54	A	89	VAL	0	-0.005	-0.006	9.257	0.073	0.073	0.000	0.000	0.000	0.000
55	A	90	VAL	0	0.044	0.020	5.998	-1.761	-1.761	0.000	0.000	0.000	0.000
56	A	91	GLY	0	-0.027	-0.017	8.494	-0.781	-0.781	0.000	0.000	0.000	0.000
57	A	92	LEU	0	-0.022	-0.022	11.626	0.770	0.770	0.000	0.000	0.000	0.000
58	A	93	LEU	0	-0.007	0.001	10.422	0.764	0.764	0.000	0.000	0.000	0.000
59	A	94	VAL	0	0.008	0.010	4.410	-0.087	0.043	-0.001	-0.008	-0.120	0.000
60	A	95	VAL	0	0.027	0.003	6.669	-1.314	-1.314	0.000	0.000	0.000	0.000
61	A	96	PRO	0	-0.023	0.000	8.425	0.355	0.355	0.000	0.000	0.000	0.000
62	A	97	PHE	0	0.047	0.025	7.371	1.331	1.331	0.000	0.000	0.000	0.000
63	A	98	GLY	0	0.031	0.031	5.610	-0.141	-0.141	0.000	0.000	0.000	0.000
64	A	99	ALA	0	0.009	-0.015	6.227	1.328	1.328	0.000	0.000	0.000	0.000
65	A	100	THR	0	-0.051	-0.030	9.704	1.634	1.634	0.000	0.000	0.000	0.000
66	A	101	LEU	0	0.032	0.030	4.604	1.045	1.126	-0.001	-0.004	-0.076	0.000
67	A	102	VAL	0	-0.061	-0.028	7.215	1.489	1.489	0.000	0.000	0.000	0.000
68	A	103	VAL	0	-0.049	-0.038	9.620	1.537	1.537	0.000	0.000	0.000	0.000
69	A	104	ARG	1	0.901	0.941	12.798	17.019	17.019	0.000	0.000	0.000	0.000
70	A	105	GLY	0	-0.017	0.008	11.207	0.941	0.941	0.000	0.000	0.000	0.000
71	A	106	THR	0	-0.042	-0.021	11.016	0.622	0.622	0.000	0.000	0.000	0.000
72	A	107	TRP	0	-0.050	-0.028	6.624	-1.866	-1.866	0.000	0.000	0.000	0.000
73	A	108	LEU	0	0.014	-0.007	10.219	1.522	1.522	0.000	0.000	0.000	0.000
74	A	109	TRP	0	-0.032	-0.013	10.276	2.026	2.026	0.000	0.000	0.000	0.000
75	A	110	GLY	0	0.052	0.033	13.211	0.445	0.445	0.000	0.000	0.000	0.000
76	A	111	SER	0	0.074	0.019	11.404	-1.565	-1.565	0.000	0.000	0.000	0.000
77	A	112	PHE	0	0.050	0.029	10.824	-1.515	-1.515	0.000	0.000	0.000	0.000
78	A	113	LEU	0	0.018	-0.001	11.003	-1.252	-1.252	0.000	0.000	0.000	0.000
79	A	199	CYS	0	-0.043	0.009	5.658	-4.420	-4.320	-0.001	-0.003	-0.096	0.000
80	A	115	GLU	-1	-0.825	-0.932	6.136	-27.504	-27.504	0.000	0.000	0.000	0.000
81	A	116	LEU	0	-0.032	0.000	7.708	-2.127	-2.127	0.000	0.000	0.000	0.000
82	A	117	TRP	0	-0.026	-0.021	2.523	-6.666	-5.658	2.390	-0.762	-2.637	-0.009
83	A	118	THR	0	0.011	-0.010	2.399	-9.888	-9.055	1.107	-0.381	-1.560	-0.002
84	A	119	SER	0	-0.006	-0.014	3.811	-4.706	-4.539	0.000	0.040	-0.207	0.000
85	A	120	LEU	0	-0.022	-0.013	6.855	0.808	0.808	0.000	0.000	0.000	0.000
86	A	121	ASP	-1	-0.734	-0.791	1.566	-147.601	-161.132	43.273	-18.252	-11.490	-0.170
87	A	122	VAL	0	0.012	-0.002	2.604	-5.196	-1.612	4.397	-2.000	-5.982	0.008
88	A	123	LEU	0	-0.005	0.018	3.543	2.806	3.360	0.026	0.273	-0.854	-0.001
89	A	124	CYS	0	-0.054	-0.023	6.077	4.396	4.396	0.000	0.000	0.000	0.000
90	A	125	VAL	0	-0.007	0.006	2.316	3.043	4.592	1.627	-0.731	-2.445	-0.001
91	A	126	THR	0	0.029	0.008	3.119	2.893	4.004	0.047	-0.440	-0.718	-0.003
92	A	127	ALA	0	0.063	0.036	4.736	3.105	3.158	-0.001	-0.010	-0.042	0.000
93	A	128	SER	0	-0.046	-0.011	7.823	3.452	3.452	0.000	0.000	0.000	0.000
94	A	129	VAL	0	-0.018	-0.009	6.105	2.516	2.516	0.000	0.000	0.000	0.000
95	A	130	GLU	-1	-0.860	-0.933	7.980	-19.334	-19.334	0.000	0.000	0.000	0.000
96	A	131	THR	0	-0.041	-0.042	10.330	2.157	2.157	0.000	0.000	0.000	0.000
97	A	132	LEU	0	-0.012	-0.008	11.476	1.618	1.618	0.000	0.000	0.000	0.000
98	A	133	CYS	0	-0.016	0.002	12.649	1.616	1.616	0.000	0.000	0.000	0.000
99	A	134	VAL	0	0.031	0.018	14.304	1.168	1.168	0.000	0.000	0.000	0.000
100	A	135	ILE	0	-0.044	-0.020	16.190	1.092	1.092	0.000	0.000	0.000	0.000
101	A	136	ALA	0	0.001	-0.009	17.445	0.807	0.807	0.000	0.000	0.000	0.000
102	A	137	ILE	0	0.019	0.004	17.282	0.828	0.828	0.000	0.000	0.000	0.000
103	A	138	ASP	-1	-0.753	-0.839	20.399	-10.890	-10.890	0.000	0.000	0.000	0.000
104	A	139	ARG	1	0.809	0.896	22.190	11.673	11.673	0.000	0.000	0.000	0.000
105	A	140	TYR	0	0.053	0.022	23.223	0.450	0.450	0.000	0.000	0.000	0.000
106	A	141	LEU	0	-0.005	0.007	24.283	0.490	0.490	0.000	0.000	0.000	0.000
107	A	142	ALA	0	-0.048	-0.017	26.357	0.386	0.386	0.000	0.000	0.000	0.000
108	A	143	ILE	0	-0.038	-0.030	27.626	0.341	0.341	0.000	0.000	0.000	0.000
109	A	144	THR	0	0.018	0.008	28.483	0.335	0.335	0.000	0.000	0.000	0.000
110	A	145	SER	0	-0.078	-0.041	30.798	0.269	0.269	0.000	0.000	0.000	0.000
111	A	146	PRO	0	0.016	0.016	32.201	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	147	PHE	0	0.008	0.000	33.218	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	148	ARG	1	1.037	1.019	28.002	9.106	9.106	0.000	0.000	0.000	0.000
114	A	149	TYR	0	-0.057	-0.068	24.835	0.069	0.069	0.000	0.000	0.000	0.000
115	A	150	GLN	0	-0.019	-0.024	30.593	-0.096	-0.096	0.000	0.000	0.000	0.000
116	A	151	SER	0	-0.064	-0.009	32.717	0.099	0.099	0.000	0.000	0.000	0.000
117	A	152	LEU	0	-0.004	0.006	29.768	0.021	0.021	0.000	0.000	0.000	0.000
118	A	153	MET	0	-0.034	-0.004	24.171	-0.230	-0.230	0.000	0.000	0.000	0.000
119	A	154	THR	0	0.052	0.017	27.907	0.061	0.061	0.000	0.000	0.000	0.000
120	A	155	ARG	1	0.918	0.934	26.812	9.736	9.736	0.000	0.000	0.000	0.000
121	A	156	ALA	0	0.029	0.013	25.710	-0.411	-0.411	0.000	0.000	0.000	0.000
122	A	157	ARG	1	1.016	1.011	24.930	9.914	9.914	0.000	0.000	0.000	0.000
123	A	158	ALA	0	0.002	0.006	22.364	-0.320	-0.320	0.000	0.000	0.000	0.000
124	A	159	LYS	1	0.968	0.968	20.907	10.980	10.980	0.000	0.000	0.000	0.000
125	A	160	VAL	0	0.042	0.033	20.734	-0.452	-0.452	0.000	0.000	0.000	0.000
126	A	161	ILE	0	0.000	0.008	17.777	-0.367	-0.367	0.000	0.000	0.000	0.000
127	A	162	ILE	0	-0.001	0.004	16.276	-0.516	-0.516	0.000	0.000	0.000	0.000
128	A	163	CYS	0	-0.011	0.001	15.564	-1.007	-1.007	0.000	0.000	0.000	0.000
129	A	164	THR	0	0.008	-0.006	15.975	-0.432	-0.432	0.000	0.000	0.000	0.000
130	A	165	VAL	0	0.009	0.016	11.320	-0.423	-0.423	0.000	0.000	0.000	0.000
131	A	166	TRP	0	-0.012	-0.012	11.355	-1.571	-1.571	0.000	0.000	0.000	0.000
132	A	167	ALA	0	-0.006	0.010	11.931	-0.957	-0.957	0.000	0.000	0.000	0.000
133	A	168	ILE	0	-0.012	-0.006	10.311	-0.196	-0.196	0.000	0.000	0.000	0.000
134	A	169	SER	0	0.020	-0.001	7.551	-1.377	-1.377	0.000	0.000	0.000	0.000
135	A	170	ALA	0	0.014	-0.002	7.758	-2.202	-2.202	0.000	0.000	0.000	0.000
136	A	171	LEU	0	-0.001	0.017	10.241	-0.616	-0.616	0.000	0.000	0.000	0.000
137	A	172	VAL	0	-0.017	-0.029	5.920	-0.140	-0.140	0.000	0.000	0.000	0.000
138	A	173	SER	0	-0.040	-0.011	5.589	-3.246	-3.246	0.000	0.000	0.000	0.000
139	A	174	PHE	0	0.004	-0.024	6.812	-1.082	-1.082	0.000	0.000	0.000	0.000
140	A	175	LEU	0	0.002	0.024	10.232	0.314	0.314	0.000	0.000	0.000	0.000
141	A	176	PRO	0	0.009	-0.012	7.370	0.846	0.846	0.000	0.000	0.000	0.000
142	A	177	ILE	0	-0.018	-0.001	6.473	0.651	0.651	0.000	0.000	0.000	0.000
143	A	178	MET	0	0.006	-0.011	9.794	1.116	1.116	0.000	0.000	0.000	0.000
144	A	179	MET	0	-0.060	-0.019	12.653	1.495	1.495	0.000	0.000	0.000	0.000
145	A	180	HIS	0	-0.008	0.006	11.372	0.260	0.260	0.000	0.000	0.000	0.000
146	A	181	TRP	0	0.006	-0.006	9.730	0.182	0.182	0.000	0.000	0.000	0.000
147	A	182	TRP	0	-0.044	-0.020	5.741	-0.139	-0.139	0.000	0.000	0.000	0.000
148	A	183	ARG	1	0.900	0.969	7.177	20.634	20.634	0.000	0.000	0.000	0.000
149	A	184	ASP	-1	-0.883	-0.962	8.806	-16.201	-16.201	0.000	0.000	0.000	0.000
150	A	185	GLU	-1	-0.879	-0.960	10.520	-13.943	-13.943	0.000	0.000	0.000	0.000
151	A	186	ASP	-1	-0.852	-0.906	13.303	-14.501	-14.501	0.000	0.000	0.000	0.000
152	A	187	PRO	0	0.044	0.012	15.043	-0.538	-0.538	0.000	0.000	0.000	0.000
153	A	188	GLN	0	-0.040	-0.005	11.051	0.386	0.386	0.000	0.000	0.000	0.000
154	A	189	ALA	0	-0.027	-0.016	11.324	-0.969	-0.969	0.000	0.000	0.000	0.000
155	A	190	LEU	0	-0.015	-0.010	12.833	-0.865	-0.865	0.000	0.000	0.000	0.000
156	A	191	LYS	1	0.962	0.982	15.440	15.195	15.195	0.000	0.000	0.000	0.000
157	A	198	CYS	0	-0.139	-0.058	9.561	-2.331	-2.331	0.000	0.000	0.000	0.000
158	A	193	TYR	0	-0.039	-0.045	8.823	-0.092	-0.092	0.000	0.000	0.000	0.000
159	A	194	GLN	0	-0.047	-0.017	12.874	0.402	0.402	0.000	0.000	0.000	0.000
160	A	195	ASP	-1	-0.900	-0.935	13.923	-16.852	-16.852	0.000	0.000	0.000	0.000
161	A	196	PRO	0	-0.012	-0.013	12.817	-1.356	-1.356	0.000	0.000	0.000	0.000
162	A	197	GLY	0	0.019	0.022	12.159	-1.272	-1.272	0.000	0.000	0.000	0.000
163	A	200	ASP	-1	-0.843	-0.936	4.599	-36.364	-36.222	-0.001	-0.012	-0.129	0.000
164	A	201	PHE	0	-0.015	-0.012	2.510	-1.923	1.637	1.866	-1.159	-4.267	-0.001
165	A	202	VAL	0	-0.003	-0.005	4.126	1.629	1.830	0.000	-0.012	-0.189	0.000
166	A	203	THR	0	-0.024	0.013	2.478	-3.629	-2.568	1.581	-0.919	-1.723	0.014
167	A	204	ASN	0	0.058	0.037	5.504	0.657	0.643	-0.001	-0.006	0.021	0.000
168	A	205	ARG	1	0.980	0.965	5.683	15.104	15.157	-0.001	0.000	-0.052	0.000
169	A	206	ALA	0	-0.004	0.011	6.966	-0.596	-0.596	0.000	0.000	0.000	0.000
170	A	207	TYR	0	0.075	0.031	2.835	-5.073	-3.347	1.135	-0.674	-2.187	0.007
171	A	208	ALA	0	0.010	0.023	2.631	-5.819	-4.545	1.674	-1.159	-1.790	0.009
172	A	209	ILE	0	0.003	-0.004	3.544	-5.663	-6.181	0.012	0.911	-0.404	0.001
173	A	210	ALA	0	0.020	0.013	6.454	-0.912	-0.912	0.000	0.000	0.000	0.000
174	A	211	SER	0	0.004	-0.001	1.873	-15.372	-16.711	7.302	-2.713	-3.250	-0.032
175	A	212	SER	0	0.027	0.014	3.312	-4.424	-2.081	0.118	-0.906	-1.556	-0.006
176	A	213	ILE	0	-0.049	-0.029	4.214	2.097	2.344	0.001	-0.022	-0.227	0.000
177	A	214	ILE	0	-0.022	-0.014	6.128	1.245	1.245	0.000	0.000	0.000	0.000
178	A	215	SER	0	-0.010	0.003	2.365	-1.132	0.252	1.361	-1.076	-1.669	-0.001
179	A	216	PHE	0	0.004	0.002	4.310	0.953	1.277	0.000	-0.054	-0.270	0.000
180	A	217	TYR	0	-0.002	-0.019	5.832	2.497	2.497	0.000	0.000	0.000	0.000
181	A	218	ILE	0	0.010	0.004	8.906	1.600	1.600	0.000	0.000	0.000	0.000
182	A	219	PRO	0	0.045	0.016	7.743	1.552	1.552	0.000	0.000	0.000	0.000
183	A	220	LEU	0	0.030	0.021	9.734	1.211	1.211	0.000	0.000	0.000	0.000
184	A	221	LEU	0	-0.009	-0.003	11.337	1.275	1.275	0.000	0.000	0.000	0.000
185	A	222	ILE	0	-0.005	0.000	13.936	1.096	1.096	0.000	0.000	0.000	0.000
186	A	223	MET	0	-0.005	0.006	13.595	0.739	0.739	0.000	0.000	0.000	0.000
187	A	224	ILE	0	0.000	0.002	14.782	0.984	0.984	0.000	0.000	0.000	0.000
188	A	225	PHE	0	-0.005	-0.006	17.310	0.875	0.875	0.000	0.000	0.000	0.000
189	A	226	VAL	0	0.005	-0.006	19.023	0.760	0.760	0.000	0.000	0.000	0.000
190	A	227	ALA	0	0.054	0.024	19.083	0.560	0.560	0.000	0.000	0.000	0.000
191	A	228	LEU	0	-0.036	-0.016	20.919	0.649	0.649	0.000	0.000	0.000	0.000
192	A	229	ARG	1	0.884	0.947	23.335	11.395	11.395	0.000	0.000	0.000	0.000
193	A	230	VAL	0	0.034	0.030	23.148	0.437	0.437	0.000	0.000	0.000	0.000
194	A	231	TYR	0	-0.059	-0.020	24.990	0.536	0.536	0.000	0.000	0.000	0.000
195	A	232	ARG	1	0.922	0.951	26.769	9.745	9.745	0.000	0.000	0.000	0.000
196	A	233	GLU	-1	-0.789	-0.897	28.853	-8.391	-8.391	0.000	0.000	0.000	0.000
197	A	234	ALA	0	0.026	0.015	29.261	0.279	0.279	0.000	0.000	0.000	0.000
198	A	235	LYS	1	0.909	0.946	31.033	9.480	9.480	0.000	0.000	0.000	0.000
199	A	236	GLU	-1	-0.883	-0.945	32.968	-8.132	-8.132	0.000	0.000	0.000	0.000
200	A	237	GLN	0	-0.030	-0.020	33.024	0.292	0.292	0.000	0.000	0.000	0.000
201	A	238	ILE	0	-0.096	-0.046	34.607	0.221	0.221	0.000	0.000	0.000	0.000
202	A	239	ARG	1	0.843	0.927	36.201	8.218	8.218	0.000	0.000	0.000	0.000
203	A	240	LYS	1	0.921	0.970	39.023	7.395	7.395	0.000	0.000	0.000	0.000
204	A	241	NME	0	0.053	0.049	40.577	0.148	0.148	0.000	0.000	0.000	0.000
205	A	274	ACE	0	0.073	0.032	37.940	0.016	0.016	0.000	0.000	0.000	0.000
206	A	275	ARG	1	0.770	0.848	33.716	8.207	8.207	0.000	0.000	0.000	0.000
207	A	276	LYS	1	1.018	1.004	39.364	6.777	6.777	0.000	0.000	0.000	0.000
208	A	277	THR	0	-0.013	0.009	37.701	0.075	0.075	0.000	0.000	0.000	0.000
209	A	278	SER	0	0.100	0.044	40.587	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	279	ARG	1	0.995	0.980	39.881	7.221	7.221	0.000	0.000	0.000	0.000
211	A	280	VAL	0	0.046	0.015	38.958	-0.214	-0.214	0.000	0.000	0.000	0.000
212	A	281	MET	0	-0.025	-0.016	38.011	-0.253	-0.253	0.000	0.000	0.000	0.000
213	A	282	LEU	0	0.060	0.032	35.238	-0.200	-0.200	0.000	0.000	0.000	0.000
214	A	283	MET	0	-0.016	0.002	34.060	-0.233	-0.233	0.000	0.000	0.000	0.000
215	A	284	ARG	1	0.923	0.956	33.759	7.532	7.532	0.000	0.000	0.000	0.000
216	A	285	GLU	-1	-0.780	-0.862	31.406	-9.010	-9.010	0.000	0.000	0.000	0.000
217	A	286	HIS	0	-0.015	-0.017	29.698	-0.414	-0.414	0.000	0.000	0.000	0.000
218	A	287	LYS	1	0.901	0.960	29.101	8.966	8.966	0.000	0.000	0.000	0.000
219	A	288	ALA	0	0.019	0.012	27.347	-0.348	-0.348	0.000	0.000	0.000	0.000
220	A	289	LEU	0	0.038	0.011	25.024	-0.465	-0.465	0.000	0.000	0.000	0.000
221	A	290	LYS	1	0.940	0.976	24.130	10.119	10.119	0.000	0.000	0.000	0.000
222	A	291	THR	0	-0.004	0.001	22.085	-0.275	-0.275	0.000	0.000	0.000	0.000
223	A	292	LEU	0	0.018	0.019	20.217	-0.524	-0.524	0.000	0.000	0.000	0.000
224	A	293	GLY	0	0.048	0.027	19.339	-0.582	-0.582	0.000	0.000	0.000	0.000
225	A	294	ILE	0	-0.053	-0.031	19.458	-0.325	-0.325	0.000	0.000	0.000	0.000
226	A	295	ILE	0	0.017	0.014	15.585	-0.407	-0.407	0.000	0.000	0.000	0.000
227	A	296	MET	0	-0.003	0.002	15.060	-0.733	-0.733	0.000	0.000	0.000	0.000
228	A	297	GLY	0	-0.013	0.001	14.870	-0.728	-0.728	0.000	0.000	0.000	0.000
229	A	298	VAL	0	-0.006	-0.018	14.119	-0.418	-0.418	0.000	0.000	0.000	0.000
230	A	299	PHE	0	0.045	0.026	7.318	-0.595	-0.595	0.000	0.000	0.000	0.000
231	A	300	THR	0	-0.006	-0.017	10.305	-1.593	-1.593	0.000	0.000	0.000	0.000
232	A	301	LEU	0	-0.044	-0.025	11.594	-0.708	-0.708	0.000	0.000	0.000	0.000
233	A	302	CYS	0	-0.062	-0.017	9.717	0.010	0.010	0.000	0.000	0.000	0.000
234	A	303	TRP	0	0.054	0.030	2.699	-5.516	-2.985	0.869	-1.032	-2.367	0.005
235	A	304	LEU	0	-0.003	0.005	7.296	-1.447	-1.447	0.000	0.000	0.000	0.000
236	A	305	PRO	0	-0.004	0.001	9.954	0.065	0.065	0.000	0.000	0.000	0.000
237	A	306	PHE	0	0.054	0.037	2.789	-5.488	-1.598	1.997	-1.279	-4.608	-0.005
238	A	307	PHE	0	0.023	0.004	2.756	-4.615	-1.684	2.701	-1.130	-4.501	0.014
239	A	308	LEU	0	-0.031	-0.011	7.435	1.305	1.305	0.000	0.000	0.000	0.000
240	A	309	VAL	0	0.024	0.001	8.537	1.065	1.065	0.000	0.000	0.000	0.000
241	A	310	ASN	0	-0.050	-0.018	3.248	-1.714	0.119	0.889	-0.950	-1.773	-0.003
242	A	311	ILE	0	0.025	0.005	5.950	1.932	1.932	0.000	0.000	0.000	0.000
243	A	312	VAL	0	-0.002	-0.006	7.781	1.306	1.306	0.000	0.000	0.000	0.000
244	A	313	ASN	0	0.027	0.009	7.578	1.817	1.817	0.000	0.000	0.000	0.000
245	A	314	VAL	0	-0.038	-0.007	4.872	0.405	0.558	-0.001	-0.007	-0.146	0.000
246	A	315	PHE	0	-0.064	-0.040	7.850	1.060	1.060	0.000	0.000	0.000	0.000
247	A	316	ASN	0	-0.002	-0.009	11.319	0.716	0.716	0.000	0.000	0.000	0.000
248	A	317	ARG	1	0.967	0.981	7.173	19.360	19.360	0.000	0.000	0.000	0.000
249	A	318	ASP	-1	-0.880	-0.924	12.602	-15.659	-15.659	0.000	0.000	0.000	0.000
250	A	319	LEU	0	-0.088	-0.037	14.047	0.253	0.253	0.000	0.000	0.000	0.000
251	A	320	VAL	0	-0.079	-0.036	9.408	-0.287	-0.287	0.000	0.000	0.000	0.000
252	A	321	PRO	0	0.067	0.049	11.268	-0.985	-0.985	0.000	0.000	0.000	0.000
253	A	322	LYS	1	0.975	0.981	7.664	26.835	26.835	0.000	0.000	0.000	0.000
254	A	323	TRP	0	0.034	-0.003	8.567	-3.056	-3.056	0.000	0.000	0.000	0.000
255	A	324	LEU	0	0.022	0.026	10.307	-0.902	-0.902	0.000	0.000	0.000	0.000
256	A	325	PHE	0	0.024	0.014	2.541	-1.752	-0.971	0.298	-0.156	-0.924	0.001
257	A	326	VAL	0	0.004	-0.008	5.291	-4.489	-4.489	0.000	0.000	0.000	0.000
258	A	327	ALA	0	0.003	0.008	6.561	-1.745	-1.745	0.000	0.000	0.000	0.000
259	A	328	PHE	0	0.001	-0.012	7.734	0.329	0.329	0.000	0.000	0.000	0.000
260	A	329	ASN	0	0.015	0.006	1.781	-33.446	-41.057	23.993	-8.719	-7.664	-0.040
261	A	330	TRP	0	-0.007	-0.003	5.137	0.144	0.320	-0.001	-0.004	-0.172	0.000
262	A	331	LEU	0	-0.026	0.003	7.727	2.271	2.271	0.000	0.000	0.000	0.000
263	A	332	GLY	0	0.034	0.010	5.764	1.785	1.785	0.000	0.000	0.000	0.000
264	A	333	TYR	0	-0.046	-0.052	2.201	5.829	9.377	1.519	-1.851	-3.216	-0.010
265	A	334	ALA	0	0.010	0.011	6.806	2.624	2.624	0.000	0.000	0.000	0.000
266	A	335	ASN	0	-0.030	-0.032	9.212	2.055	2.055	0.000	0.000	0.000	0.000
267	A	336	SER	0	0.029	-0.001	9.077	0.824	0.824	0.000	0.000	0.000	0.000
268	A	337	ALA	0	-0.009	0.001	11.116	1.416	1.416	0.000	0.000	0.000	0.000
269	A	338	MET	0	-0.035	-0.011	13.771	1.819	1.819	0.000	0.000	0.000	0.000
270	A	339	ASN	0	0.045	0.018	14.082	1.621	1.621	0.000	0.000	0.000	0.000
271	A	340	PRO	0	0.037	0.031	16.013	1.158	1.158	0.000	0.000	0.000	0.000
272	A	341	ILE	0	0.035	0.019	18.798	1.141	1.141	0.000	0.000	0.000	0.000
273	A	342	ILE	0	-0.012	-0.012	17.496	0.974	0.974	0.000	0.000	0.000	0.000
274	A	343	LEU	0	-0.004	-0.004	19.833	0.819	0.819	0.000	0.000	0.000	0.000
275	A	344	CYS	0	-0.035	0.005	22.805	0.860	0.860	0.000	0.000	0.000	0.000
276	A	345	ARG	1	0.892	0.956	24.991	11.994	11.994	0.000	0.000	0.000	0.000
277	A	346	SER	0	0.025	0.020	25.607	0.265	0.265	0.000	0.000	0.000	0.000
278	A	347	PRO	0	-0.039	-0.027	27.672	0.086	0.086	0.000	0.000	0.000	0.000
279	A	348	ASP	-1	-0.948	-0.992	30.039	-9.303	-9.303	0.000	0.000	0.000	0.000
280	A	349	PHE	0	0.063	0.029	23.733	0.179	0.179	0.000	0.000	0.000	0.000
281	A	350	ARG	1	0.926	0.961	27.655	10.566	10.566	0.000	0.000	0.000	0.000
282	A	351	LYS	1	0.850	0.908	29.297	9.135	9.135	0.000	0.000	0.000	0.000
283	A	352	ALA	0	0.029	0.025	28.941	0.164	0.164	0.000	0.000	0.000	0.000
284	A	353	PHE	0	0.041	-0.002	23.091	0.005	0.005	0.000	0.000	0.000	0.000
285	A	354	LYS	1	0.893	0.958	28.620	9.141	9.141	0.000	0.000	0.000	0.000
286	A	355	ARG	1	0.939	0.972	31.488	9.615	9.615	0.000	0.000	0.000	0.000
287	A	356	LEU	0	-0.070	-0.047	27.190	0.113	0.113	0.000	0.000	0.000	0.000
288	A	357	LEU	0	-0.060	-0.029	26.537	-0.155	-0.155	0.000	0.000	0.000	0.000
289	A	358	ALA	-1	-0.905	-0.909	30.741	-8.878	-8.878	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #290(A:1361:P32)