FMO DATABASE

FMODB ID: PJ4L9

Calculation Name: 4AMJ-A-Xray44

Preferred Name:

Target Type:

Ligand Name: (2s)-1-(8h-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol

ligand 3-letter code: CVD

PDB ID: 4AMJ

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	288
LigandCharge	CVD=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-4083003.946362
FMO2-HF: Nuclear repulsion	3966464.706318
FMO2-HF: Total energy	-116539.240043
FMO2-MP2: Total energy	-116871.816259

3D Structure

Snapshot

Ligand structure

CVD

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.
-244.616	-214.376	102.851	-48.040	-85.055	0.163

Interactive mode: IFIE and PIEDA for fragment #288(A:1359:CVD)

Summations of interaction energy for fragment #288(A:1359:CVD)

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.
-244.616	-214.376	102.851	-48.04	-85.055	-0.163

Interaction energy analysis for fragmet #288(A:1359:CVD)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.885

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	32	GLY	0	0.023	0.007	24.304	-0.003	-0.003	0.000	0.000	0.000	0.000
2	A	33	ALA	0	0.034	0.005	20.176	-0.237	-0.237	0.000	0.000	0.000	0.000
3	A	34	GLU	-1	-0.908	-0.956	19.462	-11.193	-11.193	0.000	0.000	0.000	0.000
4	A	35	LEU	0	0.021	0.005	20.428	-0.214	-0.214	0.000	0.000	0.000	0.000
5	A	36	LEU	0	-0.005	-0.007	17.895	-0.200	-0.200	0.000	0.000	0.000	0.000
6	A	37	SER	0	-0.020	0.008	15.478	-0.317	-0.317	0.000	0.000	0.000	0.000
7	A	38	GLN	0	0.052	0.013	15.995	-0.310	-0.310	0.000	0.000	0.000	0.000
8	A	39	GLN	0	-0.040	-0.014	17.923	-0.178	-0.178	0.000	0.000	0.000	0.000
9	A	40	TRP	0	-0.023	-0.011	7.859	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	41	GLU	-1	-0.880	-0.943	12.648	-15.779	-15.779	0.000	0.000	0.000	0.000
11	A	42	ALA	0	-0.015	0.019	13.501	-0.510	-0.510	0.000	0.000	0.000	0.000
12	A	43	GLY	0	0.005	-0.008	15.577	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	44	MET	0	-0.022	-0.004	8.970	-0.656	-0.656	0.000	0.000	0.000	0.000
14	A	45	SER	0	0.005	-0.029	11.008	-0.964	-0.964	0.000	0.000	0.000	0.000
15	A	46	LEU	0	-0.036	-0.007	12.443	-0.177	-0.177	0.000	0.000	0.000	0.000
16	A	47	LEU	0	-0.013	0.002	11.234	0.082	0.082	0.000	0.000	0.000	0.000
17	A	48	MET	0	0.017	0.004	6.164	-0.746	-0.746	0.000	0.000	0.000	0.000
18	A	49	ALA	0	0.011	0.013	10.473	-0.497	-0.497	0.000	0.000	0.000	0.000
19	A	50	LEU	0	-0.027	-0.007	13.670	0.190	0.190	0.000	0.000	0.000	0.000
20	A	51	VAL	0	0.001	-0.006	10.035	0.247	0.247	0.000	0.000	0.000	0.000
21	A	52	VAL	0	0.030	0.019	10.745	-0.117	-0.117	0.000	0.000	0.000	0.000
22	A	53	LEU	0	0.002	-0.006	13.043	0.331	0.331	0.000	0.000	0.000	0.000
23	A	54	LEU	0	-0.033	-0.011	15.856	0.597	0.597	0.000	0.000	0.000	0.000
24	A	55	ILE	0	-0.017	0.013	10.382	0.596	0.596	0.000	0.000	0.000	0.000
25	A	56	VAL	0	0.034	0.016	14.643	0.452	0.452	0.000	0.000	0.000	0.000
26	A	57	ALA	0	-0.013	-0.002	16.642	0.633	0.633	0.000	0.000	0.000	0.000
27	A	58	GLY	0	0.028	0.004	18.652	0.577	0.577	0.000	0.000	0.000	0.000
28	A	59	ASN	0	-0.019	-0.044	14.215	0.943	0.943	0.000	0.000	0.000	0.000
29	A	60	VAL	0	0.041	0.027	17.882	0.405	0.405	0.000	0.000	0.000	0.000
30	A	61	LEU	0	-0.014	0.007	20.587	0.640	0.640	0.000	0.000	0.000	0.000
31	A	62	VAL	0	-0.028	-0.011	19.639	0.636	0.636	0.000	0.000	0.000	0.000
32	A	63	ILE	0	0.028	0.009	18.021	0.601	0.601	0.000	0.000	0.000	0.000
33	A	64	ALA	0	0.018	0.010	22.287	0.467	0.467	0.000	0.000	0.000	0.000
34	A	65	ALA	0	-0.020	-0.010	25.265	0.528	0.528	0.000	0.000	0.000	0.000
35	A	66	ILE	0	-0.051	-0.036	22.642	0.527	0.527	0.000	0.000	0.000	0.000
36	A	67	GLY	0	-0.016	-0.008	26.177	0.353	0.353	0.000	0.000	0.000	0.000
37	A	68	SER	0	-0.018	0.003	27.745	0.403	0.403	0.000	0.000	0.000	0.000
38	A	69	THR	0	-0.034	-0.019	30.282	0.460	0.460	0.000	0.000	0.000	0.000
39	A	70	GLN	0	0.070	0.026	30.868	-0.206	-0.206	0.000	0.000	0.000	0.000
40	A	71	ARG	1	0.902	0.955	32.253	8.178	8.178	0.000	0.000	0.000	0.000
41	A	72	LEU	0	-0.007	0.003	27.377	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	73	GLN	0	0.040	0.059	27.197	-0.215	-0.215	0.000	0.000	0.000	0.000
43	A	74	THR	0	0.012	-0.008	26.599	0.129	0.129	0.000	0.000	0.000	0.000
44	A	75	LEU	0	0.021	0.002	25.080	-0.282	-0.282	0.000	0.000	0.000	0.000
45	A	76	THR	0	0.018	0.004	21.881	-0.203	-0.203	0.000	0.000	0.000	0.000
46	A	77	ASN	0	-0.017	-0.037	21.338	-0.750	-0.750	0.000	0.000	0.000	0.000
47	A	78	LEU	0	-0.033	-0.003	21.778	-0.200	-0.200	0.000	0.000	0.000	0.000
48	A	79	PHE	0	0.017	0.007	17.481	-0.421	-0.421	0.000	0.000	0.000	0.000
49	A	80	ILE	0	-0.015	0.001	16.890	-0.671	-0.671	0.000	0.000	0.000	0.000
50	A	81	THR	0	-0.008	-0.012	17.794	-0.443	-0.443	0.000	0.000	0.000	0.000
51	A	82	SER	0	0.026	0.022	14.230	-0.473	-0.473	0.000	0.000	0.000	0.000
52	A	83	LEU	0	0.023	0.012	11.942	-0.646	-0.646	0.000	0.000	0.000	0.000
53	A	84	ALA	0	0.033	0.017	13.469	-0.972	-0.972	0.000	0.000	0.000	0.000
54	A	85	CYS	0	-0.076	-0.037	15.037	-0.089	-0.089	0.000	0.000	0.000	0.000
55	A	86	ALA	0	0.028	0.021	9.662	-0.607	-0.607	0.000	0.000	0.000	0.000
56	A	87	ASP	-1	-0.825	-0.897	10.145	-24.233	-24.233	0.000	0.000	0.000	0.000
57	A	88	LEU	0	-0.046	-0.022	11.379	-0.488	-0.488	0.000	0.000	0.000	0.000
58	A	89	VAL	0	-0.006	-0.007	9.577	-0.076	-0.076	0.000	0.000	0.000	0.000
59	A	90	VAL	0	0.061	0.023	6.250	-1.488	-1.488	0.000	0.000	0.000	0.000
60	A	91	GLY	0	-0.017	-0.021	8.630	-0.794	-0.794	0.000	0.000	0.000	0.000
61	A	92	LEU	0	-0.036	-0.031	11.750	0.514	0.514	0.000	0.000	0.000	0.000
62	A	93	LEU	0	-0.021	-0.005	10.729	0.704	0.704	0.000	0.000	0.000	0.000
63	A	94	VAL	0	-0.011	0.010	4.227	-0.186	-0.016	-0.001	-0.018	-0.153	0.000
64	A	95	VAL	0	0.051	0.014	5.634	-1.998	-1.998	0.000	0.000	0.000	0.000
65	A	96	PRO	0	-0.004	0.001	6.597	0.228	0.228	0.000	0.000	0.000	0.000
66	A	97	PHE	0	0.010	0.015	6.739	1.351	1.351	0.000	0.000	0.000	0.000
67	A	98	GLY	0	0.046	0.030	3.332	-0.458	-0.116	0.043	-0.134	-0.251	0.000
68	A	99	ALA	0	0.000	-0.015	3.454	0.024	0.973	0.023	-0.462	-0.510	-0.004
69	A	100	THR	0	-0.073	-0.040	5.924	1.605	1.605	0.000	0.000	0.000	0.000
70	A	101	LEU	0	0.008	0.017	3.680	0.597	1.329	0.037	-0.208	-0.561	0.002
71	A	102	VAL	0	-0.027	-0.017	2.616	0.072	0.870	0.369	-0.241	-0.925	-0.003
72	A	103	VAL	0	-0.054	-0.029	5.280	1.473	1.517	-0.001	-0.005	-0.039	0.000
73	A	104	ARG	1	0.978	0.977	8.852	17.175	17.175	0.000	0.000	0.000	0.000
74	A	105	GLY	0	0.003	0.025	8.161	0.853	0.853	0.000	0.000	0.000	0.000
75	A	106	THR	0	-0.015	-0.011	9.178	0.531	0.531	0.000	0.000	0.000	0.000
76	A	107	TRP	0	-0.053	-0.031	6.452	-1.427	-1.427	0.000	0.000	0.000	0.000
77	A	108	LEU	0	0.005	-0.009	10.036	1.382	1.382	0.000	0.000	0.000	0.000
78	A	109	TRP	0	-0.026	-0.012	9.895	2.024	2.024	0.000	0.000	0.000	0.000
79	A	110	GLY	0	0.052	0.031	13.251	0.546	0.546	0.000	0.000	0.000	0.000
80	A	111	SER	0	0.083	0.026	11.792	-1.171	-1.171	0.000	0.000	0.000	0.000
81	A	112	PHE	0	0.013	0.013	11.637	-1.430	-1.430	0.000	0.000	0.000	0.000
82	A	113	LEU	0	0.028	0.002	11.455	-1.061	-1.061	0.000	0.000	0.000	0.000
83	A	199	CYS	0	-0.044	0.007	5.820	-3.178	-3.069	-0.002	-0.002	-0.105	0.000
84	A	115	GLU	-1	-0.785	-0.888	7.110	-27.292	-27.292	0.000	0.000	0.000	0.000
85	A	116	LEU	0	-0.031	-0.010	8.504	-1.600	-1.600	0.000	0.000	0.000	0.000
86	A	117	TRP	0	-0.039	-0.026	2.419	-6.475	-3.998	2.141	-1.100	-3.518	-0.004
87	A	118	THR	0	0.014	-0.012	3.632	-6.926	-6.453	0.007	-0.058	-0.422	0.000
88	A	119	SER	0	0.023	-0.003	4.774	-2.894	-2.747	-0.001	-0.005	-0.142	0.000
89	A	120	LEU	0	-0.045	-0.027	7.409	1.141	1.141	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.746	-0.822	1.538	-129.737	-140.716	37.653	-16.292	-10.382	-0.150
91	A	122	VAL	0	0.024	0.007	2.577	-4.044	-0.585	6.406	-2.726	-7.139	0.014
92	A	123	LEU	0	-0.020	0.010	3.157	2.026	2.460	0.100	0.605	-1.140	-0.004
93	A	124	CYS	0	-0.029	-0.013	5.935	4.040	4.040	0.000	0.000	0.000	0.000
94	A	125	VAL	0	0.004	0.024	2.323	1.886	3.514	2.525	-0.956	-3.197	0.003
95	A	126	THR	0	0.021	0.011	2.909	1.848	3.150	0.079	-0.495	-0.887	-0.004
96	A	127	ALA	0	0.048	0.029	4.527	2.572	2.615	0.000	-0.014	-0.028	0.000
97	A	128	SER	0	-0.050	-0.019	7.459	2.826	2.826	0.000	0.000	0.000	0.000
98	A	129	ILE	0	-0.005	0.001	6.142	2.104	2.104	0.000	0.000	0.000	0.000
99	A	130	GLU	-1	-0.827	-0.931	8.085	-17.949	-17.949	0.000	0.000	0.000	0.000
100	A	131	THR	0	-0.032	-0.040	10.254	1.838	1.838	0.000	0.000	0.000	0.000
101	A	132	LEU	0	-0.052	-0.035	11.253	1.422	1.422	0.000	0.000	0.000	0.000
102	A	133	CYS	0	-0.025	0.001	12.433	1.270	1.270	0.000	0.000	0.000	0.000
103	A	134	VAL	0	0.017	0.014	14.356	0.958	0.958	0.000	0.000	0.000	0.000
104	A	135	ILE	0	-0.034	-0.008	16.058	0.905	0.905	0.000	0.000	0.000	0.000
105	A	136	ALA	0	0.006	-0.001	17.452	0.719	0.719	0.000	0.000	0.000	0.000
106	A	137	ILE	0	0.011	-0.001	17.748	0.666	0.666	0.000	0.000	0.000	0.000
107	A	138	ASP	-1	-0.759	-0.845	20.494	-10.282	-10.282	0.000	0.000	0.000	0.000
108	A	139	ARG	1	0.825	0.895	22.173	10.932	10.932	0.000	0.000	0.000	0.000
109	A	140	TYR	0	0.055	0.024	23.293	0.386	0.386	0.000	0.000	0.000	0.000
110	A	141	LEU	0	0.014	0.010	24.858	0.384	0.384	0.000	0.000	0.000	0.000
111	A	142	ALA	0	-0.052	-0.028	26.626	0.345	0.345	0.000	0.000	0.000	0.000
112	A	143	ILE	0	-0.056	-0.027	27.868	0.282	0.282	0.000	0.000	0.000	0.000
113	A	144	THR	0	0.014	0.023	28.677	0.252	0.252	0.000	0.000	0.000	0.000
114	A	145	SER	0	-0.047	-0.025	30.612	0.325	0.325	0.000	0.000	0.000	0.000
115	A	146	PRO	0	0.067	0.037	31.763	-0.080	-0.080	0.000	0.000	0.000	0.000
116	A	147	PHE	0	0.002	0.002	32.958	-0.055	-0.055	0.000	0.000	0.000	0.000
117	A	148	ARG	1	1.009	0.991	31.570	7.972	7.972	0.000	0.000	0.000	0.000
118	A	149	TYR	0	-0.084	-0.081	25.157	0.004	0.004	0.000	0.000	0.000	0.000
119	A	150	GLN	0	-0.009	0.004	30.174	-0.220	-0.220	0.000	0.000	0.000	0.000
120	A	151	SER	0	-0.015	-0.002	32.732	0.029	0.029	0.000	0.000	0.000	0.000
121	A	152	LEU	0	-0.056	-0.024	28.770	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	153	MET	0	-0.012	0.034	22.537	-0.176	-0.176	0.000	0.000	0.000	0.000
123	A	154	THR	0	0.063	0.022	27.670	0.062	0.062	0.000	0.000	0.000	0.000
124	A	155	ARG	1	0.948	0.946	26.626	9.291	9.291	0.000	0.000	0.000	0.000
125	A	156	ALA	0	-0.005	-0.003	25.547	-0.340	-0.340	0.000	0.000	0.000	0.000
126	A	157	ARG	1	0.912	0.945	24.993	8.731	8.731	0.000	0.000	0.000	0.000
127	A	158	ALA	0	0.061	0.035	22.139	-0.321	-0.321	0.000	0.000	0.000	0.000
128	A	159	LYS	1	0.970	0.978	20.679	9.984	9.984	0.000	0.000	0.000	0.000
129	A	160	VAL	0	0.053	0.039	20.503	-0.405	-0.405	0.000	0.000	0.000	0.000
130	A	161	ILE	0	-0.007	0.005	17.654	-0.394	-0.394	0.000	0.000	0.000	0.000
131	A	162	ILE	0	-0.003	-0.007	16.103	-0.463	-0.463	0.000	0.000	0.000	0.000
132	A	163	CYS	0	-0.033	-0.023	15.525	-0.687	-0.687	0.000	0.000	0.000	0.000
133	A	164	THR	0	-0.032	-0.019	15.947	-0.330	-0.330	0.000	0.000	0.000	0.000
134	A	165	VAL	0	0.014	0.014	10.947	-0.313	-0.313	0.000	0.000	0.000	0.000
135	A	166	TRP	0	-0.010	-0.011	10.591	-1.382	-1.382	0.000	0.000	0.000	0.000
136	A	167	ALA	0	-0.026	-0.003	11.805	-0.835	-0.835	0.000	0.000	0.000	0.000
137	A	168	ILE	0	-0.006	0.000	9.901	-0.226	-0.226	0.000	0.000	0.000	0.000
138	A	169	SER	0	0.046	0.008	7.401	-1.291	-1.291	0.000	0.000	0.000	0.000
139	A	170	ALA	0	-0.014	-0.007	7.736	-1.935	-1.935	0.000	0.000	0.000	0.000
140	A	171	LEU	0	-0.044	-0.011	10.269	-0.588	-0.588	0.000	0.000	0.000	0.000
141	A	172	VAL	0	-0.021	-0.017	5.538	0.142	0.142	0.000	0.000	0.000	0.000
142	A	173	SER	0	-0.021	-0.010	5.820	-3.175	-3.175	0.000	0.000	0.000	0.000
143	A	174	PHE	0	0.041	-0.002	6.794	-0.923	-0.923	0.000	0.000	0.000	0.000
144	A	175	LEU	0	-0.022	0.010	10.347	0.168	0.168	0.000	0.000	0.000	0.000
145	A	176	PRO	0	0.037	0.011	7.370	0.503	0.503	0.000	0.000	0.000	0.000
146	A	177	ILE	0	0.000	0.007	6.102	0.145	0.145	0.000	0.000	0.000	0.000
147	A	178	MET	0	-0.010	-0.009	9.472	0.798	0.798	0.000	0.000	0.000	0.000
148	A	179	MET	0	-0.072	-0.024	12.549	1.345	1.345	0.000	0.000	0.000	0.000
149	A	180	HIS	0	-0.072	-0.051	11.157	1.435	1.435	0.000	0.000	0.000	0.000
150	A	181	TRP	0	0.005	-0.003	9.298	0.070	0.070	0.000	0.000	0.000	0.000
151	A	182	TRP	0	-0.035	-0.011	5.700	-0.274	-0.274	0.000	0.000	0.000	0.000
152	A	183	ARG	1	0.899	0.976	7.015	20.560	20.560	0.000	0.000	0.000	0.000
153	A	184	ASP	-1	-0.870	-0.955	8.614	-19.105	-19.105	0.000	0.000	0.000	0.000
154	A	185	GLU	-1	-0.937	-0.980	10.396	-14.616	-14.616	0.000	0.000	0.000	0.000
155	A	186	ASP	-1	-0.905	-0.951	12.507	-16.750	-16.750	0.000	0.000	0.000	0.000
156	A	187	PRO	0	0.012	-0.003	14.316	-0.700	-0.700	0.000	0.000	0.000	0.000
157	A	188	GLN	0	-0.033	-0.017	13.023	-0.497	-0.497	0.000	0.000	0.000	0.000
158	A	189	ALA	0	0.035	0.033	10.659	-0.921	-0.921	0.000	0.000	0.000	0.000
159	A	190	LEU	0	-0.005	-0.015	12.337	-0.478	-0.478	0.000	0.000	0.000	0.000
160	A	191	LYS	1	0.922	0.970	14.667	16.510	16.510	0.000	0.000	0.000	0.000
161	A	198	CYS	0	-0.105	-0.021	9.629	-2.011	-2.011	0.000	0.000	0.000	0.000
162	A	193	TYR	0	-0.027	-0.034	8.466	0.655	0.655	0.000	0.000	0.000	0.000
163	A	194	GLN	0	-0.042	-0.003	13.116	0.381	0.381	0.000	0.000	0.000	0.000
164	A	195	ASP	-1	-0.902	-0.952	13.656	-17.391	-17.391	0.000	0.000	0.000	0.000
165	A	196	PRO	0	-0.019	-0.014	12.789	-1.274	-1.274	0.000	0.000	0.000	0.000
166	A	197	GLY	0	0.003	0.010	12.222	-0.966	-0.966	0.000	0.000	0.000	0.000
167	A	200	ASP	-1	-0.819	-0.939	4.439	-46.631	-46.277	0.000	-0.026	-0.328	0.000
168	A	201	PHE	0	-0.053	-0.025	2.608	-3.485	0.135	5.415	-1.676	-7.360	0.005
169	A	202	VAL	0	0.020	0.018	4.098	-1.248	-0.933	0.000	-0.043	-0.272	0.000
170	A	203	THR	0	-0.033	-0.016	2.807	-1.852	0.069	0.619	-0.829	-1.712	-0.005
171	A	204	ASN	0	0.010	0.026	4.998	0.663	0.714	-0.001	-0.005	-0.046	0.000
172	A	205	ARG	1	0.971	0.957	5.546	16.386	16.386	0.000	0.000	0.000	0.000
173	A	206	ALA	0	0.013	0.017	6.939	-0.391	-0.391	0.000	0.000	0.000	0.000
174	A	207	TYR	0	0.029	0.007	2.613	-3.648	-1.793	1.660	-0.823	-2.693	0.003
175	A	208	ALA	0	0.023	0.018	2.298	-5.223	-3.768	1.078	-1.159	-1.374	0.000
176	A	209	ILE	0	0.002	-0.004	3.351	0.375	0.267	-0.001	0.363	-0.254	0.000
177	A	210	ALA	0	0.003	-0.001	6.361	0.072	0.072	0.000	0.000	0.000	0.000
178	A	211	SER	0	0.008	0.016	1.946	-8.630	-9.149	6.115	-2.412	-3.184	-0.019
179	A	212	SER	0	0.055	0.025	3.349	-1.579	0.284	0.082	-0.512	-1.432	-0.001
180	A	213	ILE	0	-0.043	-0.027	4.289	1.597	1.837	0.001	-0.025	-0.216	0.000
181	A	214	ILE	0	-0.045	-0.022	6.198	1.428	1.428	0.000	0.000	0.000	0.000
182	A	215	SER	0	0.002	0.001	2.293	-0.939	0.492	1.285	-1.069	-1.647	-0.001
183	A	216	PHE	0	0.012	0.002	4.338	0.802	1.190	0.000	-0.041	-0.346	0.000
184	A	217	TYR	0	-0.029	-0.038	6.097	1.927	1.927	0.000	0.000	0.000	0.000
185	A	218	ILE	0	0.011	0.009	8.939	1.370	1.370	0.000	0.000	0.000	0.000
186	A	219	PRO	0	0.048	0.014	7.969	1.355	1.355	0.000	0.000	0.000	0.000
187	A	220	LEU	0	0.005	0.011	10.047	0.960	0.960	0.000	0.000	0.000	0.000
188	A	221	LEU	0	-0.017	-0.008	11.558	1.026	1.026	0.000	0.000	0.000	0.000
189	A	222	ILE	0	0.010	0.009	13.940	0.873	0.873	0.000	0.000	0.000	0.000
190	A	223	MET	0	-0.004	0.000	13.680	0.709	0.709	0.000	0.000	0.000	0.000
191	A	224	ILE	0	-0.002	0.004	15.404	0.744	0.744	0.000	0.000	0.000	0.000
192	A	225	PHE	0	-0.009	-0.006	17.603	0.810	0.810	0.000	0.000	0.000	0.000
193	A	226	VAL	0	-0.003	-0.013	19.059	0.599	0.599	0.000	0.000	0.000	0.000
194	A	227	ALA	0	0.034	0.007	19.126	0.506	0.506	0.000	0.000	0.000	0.000
195	A	228	LEU	0	-0.029	-0.011	20.961	0.474	0.474	0.000	0.000	0.000	0.000
196	A	229	ARG	1	0.912	0.963	23.540	10.285	10.285	0.000	0.000	0.000	0.000
197	A	230	VAL	0	0.036	0.024	23.052	0.371	0.371	0.000	0.000	0.000	0.000
198	A	231	TYR	0	-0.047	-0.013	25.293	0.388	0.388	0.000	0.000	0.000	0.000
199	A	232	ARG	1	0.930	0.952	27.031	9.337	9.337	0.000	0.000	0.000	0.000
200	A	233	GLU	-1	-0.879	-0.945	28.917	-8.363	-8.363	0.000	0.000	0.000	0.000
201	A	234	ALA	0	-0.040	-0.016	29.119	0.217	0.217	0.000	0.000	0.000	0.000
202	A	235	LYS	1	0.885	0.929	30.971	8.652	8.652	0.000	0.000	0.000	0.000
203	A	236	GLU	-1	-0.951	-0.954	33.267	-7.562	-7.562	0.000	0.000	0.000	0.000
204	A	237	GLN	0	-0.027	-0.004	33.026	0.078	0.078	0.000	0.000	0.000	0.000
205	A	238	NME	0	-0.018	-0.002	36.293	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	277	ACE	0	0.028	-0.001	42.773	0.003	0.003	0.000	0.000	0.000	0.000
207	A	278	SER	0	0.008	0.002	41.329	0.030	0.030	0.000	0.000	0.000	0.000
208	A	279	ARG	1	1.062	1.022	39.907	6.284	6.284	0.000	0.000	0.000	0.000
209	A	280	VAL	0	0.034	0.013	39.084	-0.164	-0.164	0.000	0.000	0.000	0.000
210	A	281	MET	0	-0.058	-0.034	37.244	-0.193	-0.193	0.000	0.000	0.000	0.000
211	A	282	LEU	0	0.103	0.064	35.148	-0.176	-0.176	0.000	0.000	0.000	0.000
212	A	283	MET	0	0.017	0.007	34.219	-0.290	-0.290	0.000	0.000	0.000	0.000
213	A	284	ARG	1	0.905	0.952	32.923	7.927	7.927	0.000	0.000	0.000	0.000
214	A	285	GLU	-1	-0.912	-0.952	30.814	-8.739	-8.739	0.000	0.000	0.000	0.000
215	A	286	HIS	0	0.045	0.023	29.321	-0.457	-0.457	0.000	0.000	0.000	0.000
216	A	287	LYS	1	0.865	0.943	29.018	8.927	8.927	0.000	0.000	0.000	0.000
217	A	288	ALA	0	-0.032	-0.021	26.993	-0.366	-0.366	0.000	0.000	0.000	0.000
218	A	289	LEU	0	0.078	0.027	24.966	-0.475	-0.475	0.000	0.000	0.000	0.000
219	A	290	LYS	1	0.967	0.993	24.000	9.751	9.751	0.000	0.000	0.000	0.000
220	A	291	THR	0	-0.017	-0.011	22.483	-0.232	-0.232	0.000	0.000	0.000	0.000
221	A	292	LEU	0	0.028	0.027	20.058	-0.473	-0.473	0.000	0.000	0.000	0.000
222	A	293	GLY	0	0.048	0.023	19.205	-0.537	-0.537	0.000	0.000	0.000	0.000
223	A	294	ILE	0	-0.050	-0.029	19.628	-0.235	-0.235	0.000	0.000	0.000	0.000
224	A	295	ILE	0	-0.008	-0.004	16.415	-0.347	-0.347	0.000	0.000	0.000	0.000
225	A	296	MET	0	0.009	0.013	14.955	-0.700	-0.700	0.000	0.000	0.000	0.000
226	A	297	GLY	0	-0.008	0.012	14.821	-0.661	-0.661	0.000	0.000	0.000	0.000
227	A	298	VAL	0	0.021	-0.006	14.105	-0.357	-0.357	0.000	0.000	0.000	0.000
228	A	299	PHE	0	0.033	0.026	7.040	-0.529	-0.529	0.000	0.000	0.000	0.000
229	A	300	THR	0	0.001	-0.017	10.248	-1.331	-1.331	0.000	0.000	0.000	0.000
230	A	301	LEU	0	-0.061	-0.038	11.545	-0.600	-0.600	0.000	0.000	0.000	0.000
231	A	302	CYS	0	-0.060	-0.018	9.575	0.061	0.061	0.000	0.000	0.000	0.000
232	A	303	TRP	0	0.086	0.057	2.716	-5.431	-2.726	0.988	-1.073	-2.620	0.004
233	A	304	LEU	0	-0.044	-0.012	7.467	-0.916	-0.916	0.000	0.000	0.000	0.000
234	A	305	PRO	0	-0.003	0.005	10.002	-0.048	-0.048	0.000	0.000	0.000	0.000
235	A	306	PHE	0	0.065	0.035	2.203	-4.555	-0.729	1.959	-1.308	-4.476	-0.002
236	A	307	PHE	0	0.052	0.014	2.688	-5.179	-2.128	2.945	-1.098	-4.898	0.015
237	A	308	LEU	0	-0.040	-0.005	7.546	1.036	1.036	0.000	0.000	0.000	0.000
238	A	309	VAL	0	0.017	0.008	7.957	0.791	0.791	0.000	0.000	0.000	0.000
239	A	310	ASN	0	-0.035	-0.009	2.561	0.014	2.069	1.741	-1.070	-2.726	0.005
240	A	311	ILE	0	-0.007	-0.004	6.181	0.506	0.506	0.000	0.000	0.000	0.000
241	A	312	VAL	0	-0.001	-0.005	8.525	0.988	0.988	0.000	0.000	0.000	0.000
242	A	313	ASN	0	0.044	0.014	6.690	2.758	2.758	0.000	0.000	0.000	0.000
243	A	314	VAL	0	-0.065	-0.015	6.594	0.468	0.468	0.000	0.000	0.000	0.000
244	A	315	PHE	0	-0.060	-0.034	8.990	1.036	1.036	0.000	0.000	0.000	0.000
245	A	316	ASN	0	-0.006	-0.014	12.425	0.638	0.638	0.000	0.000	0.000	0.000
246	A	317	ARG	1	0.974	0.984	10.804	17.522	17.522	0.000	0.000	0.000	0.000
247	A	318	ASP	-1	-0.880	-0.923	12.607	-16.240	-16.240	0.000	0.000	0.000	0.000
248	A	319	LEU	0	-0.109	-0.049	14.947	0.341	0.341	0.000	0.000	0.000	0.000
249	A	320	VAL	0	-0.019	-0.015	9.901	0.506	0.506	0.000	0.000	0.000	0.000
250	A	321	PRO	0	0.024	0.023	11.058	-0.743	-0.743	0.000	0.000	0.000	0.000
251	A	322	ASP	-1	-0.845	-0.938	5.874	-31.371	-31.371	0.000	0.000	0.000	0.000
252	A	323	TRP	0	0.029	0.008	6.179	-2.835	-2.835	0.000	0.000	0.000	0.000
253	A	324	LEU	0	-0.015	0.000	7.284	-0.853	-0.853	0.000	0.000	0.000	0.000
254	A	325	PHE	0	0.010	0.008	3.459	-1.759	-0.959	0.032	-0.215	-0.617	-0.001
255	A	326	VAL	0	0.053	0.020	2.506	-5.610	-4.098	1.928	-0.861	-2.579	0.004
256	A	327	ALA	0	-0.041	-0.022	3.527	0.046	0.001	0.000	0.152	-0.107	0.000
257	A	328	PHE	0	0.022	-0.013	6.774	1.019	1.019	0.000	0.000	0.000	0.000
258	A	329	ASN	0	0.006	0.011	1.771	-27.134	-33.646	22.758	-8.082	-8.164	-0.022
259	A	330	TRP	0	-0.014	0.001	2.485	-3.134	-0.395	2.180	-1.376	-3.543	0.016
260	A	331	LEU	0	-0.038	-0.009	7.206	1.901	1.901	0.000	0.000	0.000	0.000
261	A	332	GLY	0	0.040	0.011	5.708	1.778	1.778	0.000	0.000	0.000	0.000
262	A	333	TYR	0	-0.053	-0.062	2.210	5.129	10.244	2.689	-2.741	-5.062	-0.014
263	A	334	ALA	0	-0.014	-0.006	6.548	2.265	2.265	0.000	0.000	0.000	0.000
264	A	335	ASN	0	-0.006	-0.023	9.221	1.770	1.770	0.000	0.000	0.000	0.000
265	A	336	SER	0	0.018	-0.001	8.952	0.792	0.792	0.000	0.000	0.000	0.000
266	A	337	ALA	0	-0.017	-0.004	10.971	1.308	1.308	0.000	0.000	0.000	0.000
267	A	338	MET	0	-0.042	-0.012	12.922	1.540	1.540	0.000	0.000	0.000	0.000
268	A	339	ASN	0	0.054	0.016	14.537	1.211	1.211	0.000	0.000	0.000	0.000
269	A	340	PRO	0	0.034	0.017	16.516	1.012	1.012	0.000	0.000	0.000	0.000
270	A	341	ILE	0	0.037	0.025	18.412	0.907	0.907	0.000	0.000	0.000	0.000
271	A	342	ILE	0	0.004	0.011	17.570	0.894	0.894	0.000	0.000	0.000	0.000
272	A	343	TYR	0	0.028	0.006	18.337	0.586	0.586	0.000	0.000	0.000	0.000
273	A	344	CYS	0	-0.016	0.004	23.316	0.728	0.728	0.000	0.000	0.000	0.000
274	A	345	ARG	1	0.859	0.922	24.155	11.416	11.416	0.000	0.000	0.000	0.000
275	A	346	SER	0	-0.055	-0.022	27.161	0.532	0.532	0.000	0.000	0.000	0.000
276	A	347	PRO	0	-0.020	-0.039	28.853	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	348	ASP	-1	-0.884	-0.940	30.426	-8.889	-8.889	0.000	0.000	0.000	0.000
278	A	349	PHE	0	0.039	0.027	23.979	0.114	0.114	0.000	0.000	0.000	0.000
279	A	350	ARG	1	0.913	0.959	28.070	9.565	9.565	0.000	0.000	0.000	0.000
280	A	351	LYS	1	0.917	0.951	29.514	8.348	8.348	0.000	0.000	0.000	0.000
281	A	352	ALA	0	0.003	0.012	28.883	0.151	0.151	0.000	0.000	0.000	0.000
282	A	353	PHE	0	0.037	0.006	23.131	-0.019	-0.019	0.000	0.000	0.000	0.000
283	A	354	LYS	1	0.937	0.961	28.255	9.193	9.193	0.000	0.000	0.000	0.000
284	A	355	ARG	1	0.916	0.959	31.455	9.189	9.189	0.000	0.000	0.000	0.000
285	A	356	LEU	0	-0.054	-0.024	26.990	0.108	0.108	0.000	0.000	0.000	0.000
286	A	357	LEU	0	-0.063	-0.037	26.212	-0.115	-0.115	0.000	0.000	0.000	0.000
287	A	358	ALA	-1	-0.928	-0.921	30.103	-8.692	-8.692	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #288(A:1359:CVD)