FMO DATABASE

FMODB ID: P4Q9N

Calculation Name: 4AMJ-B-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: B

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	298
LigandCharge	CVD=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-4319929.193413
FMO2-HF: Nuclear repulsion	4198715.986343
FMO2-HF: Total energy	-121213.20707
FMO2-MP2: Total energy	-121559.986907

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.
-233.820	-204.698	113.740	-51.503	-91.358	0.219

Interactive mode: IFIE and PIEDA for fragment #298(B:1360:CVD)

Summations of interaction energy for fragment #298(B:1360: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.
-233.82	-204.698	113.74	-51.503	-91.358	-0.219

Interaction energy analysis for fragmet #298(B:1360:CVD)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.783 / q_NPA : 0.849

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	B	32	GLY	0	0.008	0.002	24.435	0.004	0.004	0.000	0.000	0.000	0.000
2	B	33	ALA	0	0.036	-0.001	19.956	-0.208	-0.208	0.000	0.000	0.000	0.000
3	B	34	GLU	-1	-0.881	-0.946	19.369	-12.370	-12.370	0.000	0.000	0.000	0.000
4	B	35	LEU	0	-0.017	-0.006	20.329	-0.175	-0.175	0.000	0.000	0.000	0.000
5	B	36	LEU	0	0.014	-0.001	17.839	-0.212	-0.212	0.000	0.000	0.000	0.000
6	B	37	SER	0	0.001	0.012	15.590	-0.735	-0.735	0.000	0.000	0.000	0.000
7	B	38	GLN	0	0.073	0.042	15.579	-0.433	-0.433	0.000	0.000	0.000	0.000
8	B	39	GLN	0	-0.064	-0.039	17.586	-0.090	-0.090	0.000	0.000	0.000	0.000
9	B	40	TRP	0	-0.022	-0.014	7.306	-0.152	-0.152	0.000	0.000	0.000	0.000
10	B	41	GLU	-1	-0.872	-0.932	12.412	-16.136	-16.136	0.000	0.000	0.000	0.000
11	B	42	ALA	0	0.002	0.017	13.384	-0.534	-0.534	0.000	0.000	0.000	0.000
12	B	43	GLY	0	0.016	0.009	15.366	-0.056	-0.056	0.000	0.000	0.000	0.000
13	B	44	MET	0	-0.021	-0.017	8.125	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	45	SER	0	0.002	-0.018	11.211	-1.076	-1.076	0.000	0.000	0.000	0.000
15	B	46	LEU	0	-0.044	-0.011	12.726	-0.134	-0.134	0.000	0.000	0.000	0.000
16	B	47	LEU	0	-0.014	-0.001	11.113	0.014	0.014	0.000	0.000	0.000	0.000
17	B	48	MET	0	0.004	-0.008	5.913	-0.697	-0.697	0.000	0.000	0.000	0.000
18	B	49	ALA	0	0.022	0.017	10.373	-0.571	-0.571	0.000	0.000	0.000	0.000
19	B	50	LEU	0	-0.019	-0.004	13.555	0.299	0.299	0.000	0.000	0.000	0.000
20	B	51	VAL	0	-0.007	-0.010	9.288	0.204	0.204	0.000	0.000	0.000	0.000
21	B	52	VAL	0	0.026	0.019	10.361	-0.102	-0.102	0.000	0.000	0.000	0.000
22	B	53	LEU	0	0.006	0.000	12.510	0.311	0.311	0.000	0.000	0.000	0.000
23	B	54	LEU	0	-0.033	-0.013	15.068	0.706	0.706	0.000	0.000	0.000	0.000
24	B	55	ILE	0	-0.027	0.001	10.469	0.596	0.596	0.000	0.000	0.000	0.000
25	B	56	VAL	0	0.024	0.008	14.699	0.513	0.513	0.000	0.000	0.000	0.000
26	B	57	ALA	0	-0.001	0.006	16.725	0.671	0.671	0.000	0.000	0.000	0.000
27	B	58	GLY	0	0.030	0.008	18.700	0.598	0.598	0.000	0.000	0.000	0.000
28	B	59	ASN	0	-0.023	-0.039	14.281	1.135	1.135	0.000	0.000	0.000	0.000
29	B	60	VAL	0	0.050	0.030	17.935	0.461	0.461	0.000	0.000	0.000	0.000
30	B	61	LEU	0	-0.010	0.002	20.646	0.726	0.726	0.000	0.000	0.000	0.000
31	B	62	VAL	0	-0.043	-0.017	19.620	0.647	0.647	0.000	0.000	0.000	0.000
32	B	63	ILE	0	0.025	0.007	18.114	0.632	0.632	0.000	0.000	0.000	0.000
33	B	64	ALA	0	0.033	0.023	22.349	0.516	0.516	0.000	0.000	0.000	0.000
34	B	65	ALA	0	-0.033	-0.020	25.227	0.570	0.570	0.000	0.000	0.000	0.000
35	B	66	ILE	0	-0.049	-0.039	22.647	0.539	0.539	0.000	0.000	0.000	0.000
36	B	67	GLY	0	-0.021	-0.008	26.222	0.335	0.335	0.000	0.000	0.000	0.000
37	B	68	SER	0	-0.021	-0.001	27.767	0.434	0.434	0.000	0.000	0.000	0.000
38	B	69	THR	0	-0.024	-0.015	30.309	0.468	0.468	0.000	0.000	0.000	0.000
39	B	70	GLN	0	0.073	0.027	30.997	-0.173	-0.173	0.000	0.000	0.000	0.000
40	B	71	ARG	1	0.890	0.950	32.318	8.251	8.251	0.000	0.000	0.000	0.000
41	B	72	LEU	0	-0.013	-0.001	27.324	-0.016	-0.016	0.000	0.000	0.000	0.000
42	B	73	GLN	0	0.040	0.060	27.215	-0.183	-0.183	0.000	0.000	0.000	0.000
43	B	74	THR	0	0.006	-0.014	26.468	0.166	0.166	0.000	0.000	0.000	0.000
44	B	75	LEU	0	0.013	-0.002	25.056	-0.288	-0.288	0.000	0.000	0.000	0.000
45	B	76	THR	0	0.016	0.006	21.809	-0.195	-0.195	0.000	0.000	0.000	0.000
46	B	77	ASN	0	-0.011	-0.038	21.296	-0.786	-0.786	0.000	0.000	0.000	0.000
47	B	78	LEU	0	-0.030	-0.002	21.771	-0.221	-0.221	0.000	0.000	0.000	0.000
48	B	79	PHE	0	0.022	0.012	17.433	-0.403	-0.403	0.000	0.000	0.000	0.000
49	B	80	ILE	0	-0.031	-0.009	16.903	-0.692	-0.692	0.000	0.000	0.000	0.000
50	B	81	THR	0	-0.008	-0.006	17.812	-0.445	-0.445	0.000	0.000	0.000	0.000
51	B	82	SER	0	0.018	0.013	14.324	-0.483	-0.483	0.000	0.000	0.000	0.000
52	B	83	LEU	0	0.019	0.008	11.984	-0.630	-0.630	0.000	0.000	0.000	0.000
53	B	84	ALA	0	0.039	0.022	13.478	-0.978	-0.978	0.000	0.000	0.000	0.000
54	B	85	CYS	0	-0.060	-0.030	15.044	-0.149	-0.149	0.000	0.000	0.000	0.000
55	B	86	ALA	0	0.019	0.019	9.764	-0.617	-0.617	0.000	0.000	0.000	0.000
56	B	87	ASP	-1	-0.846	-0.909	10.321	-24.514	-24.514	0.000	0.000	0.000	0.000
57	B	88	LEU	0	-0.039	-0.025	11.455	-0.529	-0.529	0.000	0.000	0.000	0.000
58	B	89	VAL	0	0.003	0.000	9.527	-0.051	-0.051	0.000	0.000	0.000	0.000
59	B	90	VAL	0	0.042	0.018	6.353	-1.636	-1.636	0.000	0.000	0.000	0.000
60	B	91	GLY	0	-0.016	-0.009	8.722	-0.931	-0.931	0.000	0.000	0.000	0.000
61	B	92	LEU	0	-0.015	-0.019	11.829	0.555	0.555	0.000	0.000	0.000	0.000
62	B	93	LEU	0	-0.020	-0.007	10.711	0.777	0.777	0.000	0.000	0.000	0.000
63	B	94	VAL	0	-0.014	0.007	4.293	-0.507	-0.342	-0.001	-0.010	-0.153	0.000
64	B	95	VAL	0	0.037	0.003	5.840	-1.993	-1.993	0.000	0.000	0.000	0.000
65	B	96	PRO	0	0.001	0.006	6.320	0.262	0.262	0.000	0.000	0.000	0.000
66	B	97	PHE	0	0.021	0.018	7.321	1.206	1.206	0.000	0.000	0.000	0.000
67	B	98	GLY	0	0.048	0.049	3.384	-0.313	0.070	0.036	-0.141	-0.278	0.001
68	B	99	ALA	0	0.005	-0.011	3.908	0.447	0.920	0.007	-0.113	-0.366	-0.001
69	B	100	THR	0	-0.090	-0.052	6.180	1.294	1.294	0.000	0.000	0.000	0.000
70	B	101	LEU	0	0.025	0.024	2.670	0.021	0.962	2.397	-0.585	-2.753	0.004
71	B	102	VAL	0	-0.042	-0.017	2.553	-0.450	0.234	0.500	-0.258	-0.928	-0.002
72	B	103	VAL	0	-0.027	-0.027	4.659	1.634	1.703	-0.001	-0.021	-0.048	0.000
73	B	104	ARG	1	0.936	0.962	8.078	17.851	17.851	0.000	0.000	0.000	0.000
74	B	105	GLY	0	0.004	0.025	7.296	1.125	1.125	0.000	0.000	0.000	0.000
75	B	106	THR	0	-0.027	-0.015	7.529	0.114	0.114	0.000	0.000	0.000	0.000
76	B	107	TRP	0	-0.070	-0.044	6.549	-1.069	-1.069	0.000	0.000	0.000	0.000
77	B	108	LEU	0	0.025	0.003	8.454	1.653	1.653	0.000	0.000	0.000	0.000
78	B	109	TRP	0	-0.028	-0.023	9.977	2.228	2.228	0.000	0.000	0.000	0.000
79	B	110	GLY	0	0.045	0.030	12.529	0.702	0.702	0.000	0.000	0.000	0.000
80	B	111	SER	0	0.045	0.013	11.463	-1.546	-1.546	0.000	0.000	0.000	0.000
81	B	112	PHE	0	0.064	0.033	11.562	-1.359	-1.359	0.000	0.000	0.000	0.000
82	B	113	LEU	0	0.023	-0.001	11.392	-1.141	-1.141	0.000	0.000	0.000	0.000
83	B	199	CYS	0	-0.064	-0.010	4.867	-2.348	-2.348	0.000	0.000	0.000	0.000
84	B	115	GLU	-1	-0.802	-0.899	6.978	-27.437	-27.437	0.000	0.000	0.000	0.000
85	B	116	LEU	0	-0.035	-0.012	8.476	-1.545	-1.545	0.000	0.000	0.000	0.000
86	B	117	TRP	0	-0.036	-0.020	2.617	-7.868	-5.313	2.972	-1.265	-4.262	-0.004
87	B	118	THR	0	0.021	-0.003	3.212	-8.139	-7.572	0.019	-0.077	-0.508	0.000
88	B	119	SER	0	-0.002	-0.014	4.654	-2.802	-2.689	-0.001	-0.004	-0.108	0.000
89	B	120	LEU	0	-0.028	-0.019	7.465	1.076	1.076	0.000	0.000	0.000	0.000
90	B	121	ASP	-1	-0.738	-0.802	1.548	-143.862	-156.941	41.357	-17.202	-11.077	-0.161
91	B	122	VAL	0	0.034	0.014	2.549	-3.541	-0.441	6.652	-2.618	-7.133	0.017
92	B	123	LEU	0	-0.025	0.006	3.285	2.508	2.959	0.062	0.557	-1.071	-0.003
93	B	124	CYS	0	-0.013	-0.008	6.033	4.203	4.203	0.000	0.000	0.000	0.000
94	B	125	VAL	0	-0.015	0.013	2.314	1.938	3.476	2.846	-1.062	-3.322	0.002
95	B	126	THR	0	0.013	0.001	2.893	1.945	3.277	0.088	-0.528	-0.893	-0.004
96	B	127	ALA	0	0.054	0.031	4.500	2.484	2.536	0.000	-0.015	-0.036	0.000
97	B	128	SER	0	-0.028	-0.013	7.471	2.916	2.916	0.000	0.000	0.000	0.000
98	B	129	ILE	0	-0.016	-0.004	6.111	2.259	2.259	0.000	0.000	0.000	0.000
99	B	130	GLU	-1	-0.833	-0.934	8.056	-17.858	-17.858	0.000	0.000	0.000	0.000
100	B	131	THR	0	-0.045	-0.036	10.185	1.890	1.890	0.000	0.000	0.000	0.000
101	B	132	LEU	0	-0.045	-0.026	11.146	1.452	1.452	0.000	0.000	0.000	0.000
102	B	133	CYS	0	-0.010	0.010	12.506	1.395	1.395	0.000	0.000	0.000	0.000
103	B	134	VAL	0	0.033	0.019	14.257	1.032	1.032	0.000	0.000	0.000	0.000
104	B	135	ILE	0	-0.037	-0.017	16.071	0.942	0.942	0.000	0.000	0.000	0.000
105	B	136	ALA	0	-0.007	-0.006	17.284	0.703	0.703	0.000	0.000	0.000	0.000
106	B	137	ILE	0	0.027	0.005	17.515	0.715	0.715	0.000	0.000	0.000	0.000
107	B	138	ASP	-1	-0.735	-0.834	20.361	-10.324	-10.324	0.000	0.000	0.000	0.000
108	B	139	ARG	1	0.830	0.908	22.073	11.006	11.006	0.000	0.000	0.000	0.000
109	B	140	TYR	0	0.051	0.023	23.139	0.431	0.431	0.000	0.000	0.000	0.000
110	B	141	LEU	0	0.002	0.000	23.713	0.437	0.437	0.000	0.000	0.000	0.000
111	B	142	ALA	0	-0.066	-0.027	26.300	0.354	0.354	0.000	0.000	0.000	0.000
112	B	143	ILE	0	-0.063	-0.033	27.647	0.312	0.312	0.000	0.000	0.000	0.000
113	B	144	THR	0	-0.020	-0.003	28.401	0.306	0.306	0.000	0.000	0.000	0.000
114	B	145	SER	0	-0.033	-0.025	30.445	0.369	0.369	0.000	0.000	0.000	0.000
115	B	146	PRO	0	0.042	0.029	31.854	-0.051	-0.051	0.000	0.000	0.000	0.000
116	B	147	PHE	0	0.007	-0.005	32.873	-0.055	-0.055	0.000	0.000	0.000	0.000
117	B	148	ARG	1	1.005	1.004	32.101	7.798	7.798	0.000	0.000	0.000	0.000
118	B	149	TYR	0	-0.079	-0.066	25.054	0.057	0.057	0.000	0.000	0.000	0.000
119	B	150	GLN	0	-0.019	-0.022	30.126	-0.127	-0.127	0.000	0.000	0.000	0.000
120	B	151	SER	0	-0.039	0.012	32.640	0.025	0.025	0.000	0.000	0.000	0.000
121	B	152	LEU	0	-0.008	-0.017	28.714	-0.039	-0.039	0.000	0.000	0.000	0.000
122	B	153	MET	0	-0.019	0.027	22.416	-0.172	-0.172	0.000	0.000	0.000	0.000
123	B	154	THR	0	0.076	0.030	27.643	0.021	0.021	0.000	0.000	0.000	0.000
124	B	155	ARG	1	0.957	0.952	26.519	9.343	9.343	0.000	0.000	0.000	0.000
125	B	156	ALA	0	0.004	0.001	25.537	-0.344	-0.344	0.000	0.000	0.000	0.000
126	B	157	ARG	1	0.917	0.944	24.956	8.765	8.765	0.000	0.000	0.000	0.000
127	B	158	ALA	0	0.061	0.036	22.116	-0.330	-0.330	0.000	0.000	0.000	0.000
128	B	159	LYS	1	0.965	0.972	20.686	10.072	10.072	0.000	0.000	0.000	0.000
129	B	160	VAL	0	0.035	0.032	20.445	-0.431	-0.431	0.000	0.000	0.000	0.000
130	B	161	ILE	0	0.020	0.007	17.552	-0.357	-0.357	0.000	0.000	0.000	0.000
131	B	162	ILE	0	-0.014	-0.004	16.176	-0.507	-0.507	0.000	0.000	0.000	0.000
132	B	163	CYS	0	-0.017	-0.019	15.478	-0.717	-0.717	0.000	0.000	0.000	0.000
133	B	164	THR	0	-0.032	-0.011	15.838	-0.342	-0.342	0.000	0.000	0.000	0.000
134	B	165	VAL	0	0.010	0.013	10.864	-0.291	-0.291	0.000	0.000	0.000	0.000
135	B	166	TRP	0	-0.012	-0.011	10.680	-1.323	-1.323	0.000	0.000	0.000	0.000
136	B	167	ALA	0	-0.017	0.004	11.772	-0.882	-0.882	0.000	0.000	0.000	0.000
137	B	168	ILE	0	-0.010	-0.006	9.876	-0.221	-0.221	0.000	0.000	0.000	0.000
138	B	169	SER	0	0.045	0.008	7.447	-1.319	-1.319	0.000	0.000	0.000	0.000
139	B	170	ALA	0	-0.018	-0.008	7.798	-1.830	-1.830	0.000	0.000	0.000	0.000
140	B	171	LEU	0	-0.047	-0.014	10.366	-0.527	-0.527	0.000	0.000	0.000	0.000
141	B	172	VAL	0	-0.021	-0.017	5.574	0.014	0.014	0.000	0.000	0.000	0.000
142	B	173	SER	0	-0.031	-0.013	5.923	-1.975	-1.975	0.000	0.000	0.000	0.000
143	B	174	PHE	0	0.058	0.011	6.976	-0.825	-0.825	0.000	0.000	0.000	0.000
144	B	175	LEU	0	-0.004	0.020	10.579	0.084	0.084	0.000	0.000	0.000	0.000
145	B	176	PRO	0	0.008	-0.006	7.593	0.433	0.433	0.000	0.000	0.000	0.000
146	B	177	ILE	0	0.003	0.008	6.179	-0.125	-0.125	0.000	0.000	0.000	0.000
147	B	178	MET	0	0.001	-0.013	9.717	0.355	0.355	0.000	0.000	0.000	0.000
148	B	179	MET	0	-0.060	-0.015	12.746	1.479	1.479	0.000	0.000	0.000	0.000
149	B	180	HIS	0	-0.066	-0.055	11.237	1.283	1.283	0.000	0.000	0.000	0.000
150	B	181	TRP	0	0.003	0.002	9.302	0.011	0.011	0.000	0.000	0.000	0.000
151	B	182	TRP	0	-0.027	-0.013	5.486	-0.192	-0.192	0.000	0.000	0.000	0.000
152	B	183	ARG	1	0.910	0.981	6.846	20.762	20.762	0.000	0.000	0.000	0.000
153	B	184	ASP	-1	-0.845	-0.928	8.696	-18.282	-18.282	0.000	0.000	0.000	0.000
154	B	185	GLU	-1	-0.962	-0.999	10.467	-14.812	-14.812	0.000	0.000	0.000	0.000
155	B	186	ASP	-1	-0.898	-0.956	12.277	-17.242	-17.242	0.000	0.000	0.000	0.000
156	B	187	PRO	0	0.009	-0.002	14.238	-0.503	-0.503	0.000	0.000	0.000	0.000
157	B	188	GLN	0	0.009	0.009	10.583	-0.210	-0.210	0.000	0.000	0.000	0.000
158	B	189	ALA	0	0.014	0.016	9.891	-1.093	-1.093	0.000	0.000	0.000	0.000
159	B	190	LEU	0	-0.016	-0.009	10.977	-0.578	-0.578	0.000	0.000	0.000	0.000
160	B	191	LYS	1	0.970	0.989	12.074	16.765	16.765	0.000	0.000	0.000	0.000
161	B	198	CYS	0	-0.052	0.010	6.308	-2.943	-2.943	0.000	0.000	0.000	0.000
162	B	193	TYR	0	-0.047	-0.053	8.503	0.206	0.206	0.000	0.000	0.000	0.000
163	B	194	GLN	0	-0.053	-0.030	11.748	0.408	0.408	0.000	0.000	0.000	0.000
164	B	195	ASP	-1	-0.880	-0.914	10.722	-18.825	-18.825	0.000	0.000	0.000	0.000
165	B	196	PRO	0	-0.037	-0.032	10.569	-1.373	-1.373	0.000	0.000	0.000	0.000
166	B	197	GLY	0	0.004	0.009	9.942	-0.931	-0.931	0.000	0.000	0.000	0.000
167	B	200	ASP	-1	-0.827	-0.931	2.305	-51.331	-49.283	3.441	-2.337	-3.153	-0.024
168	B	201	PHE	0	-0.060	-0.032	2.747	-1.901	1.705	3.862	-0.724	-6.744	0.008
169	B	202	VAL	0	0.029	0.012	3.853	-0.941	-0.409	0.003	-0.104	-0.431	-0.001
170	B	203	THR	0	-0.029	-0.005	2.682	-2.003	-0.003	0.823	-0.921	-1.902	-0.006
171	B	204	ASN	0	-0.008	0.010	5.022	0.468	0.527	-0.001	-0.008	-0.050	0.000
172	B	205	ARG	1	0.945	0.945	5.465	15.591	15.591	0.000	0.000	0.000	0.000
173	B	206	ALA	0	0.023	0.020	6.945	-0.306	-0.306	0.000	0.000	0.000	0.000
174	B	207	TYR	0	0.027	0.016	2.676	-4.131	-2.200	1.852	-0.872	-2.912	0.005
175	B	208	ALA	0	0.030	0.016	2.248	-5.294	-3.738	1.282	-1.333	-1.504	-0.002
176	B	209	ILE	0	0.001	0.000	3.291	0.058	-0.115	0.000	0.408	-0.235	-0.001
177	B	210	ALA	0	0.016	0.001	6.188	-0.014	-0.014	0.000	0.000	0.000	0.000
178	B	211	SER	0	0.017	0.015	2.005	-8.340	-8.391	6.704	-3.009	-3.643	-0.023
179	B	212	SER	0	0.039	0.019	3.086	-3.145	-0.706	0.207	-0.802	-1.843	-0.004
180	B	213	ILE	0	-0.035	-0.025	3.993	1.813	2.139	0.003	-0.038	-0.291	0.000
181	B	214	ILE	0	-0.037	-0.015	6.108	1.363	1.363	0.000	0.000	0.000	0.000
182	B	215	SER	0	0.000	0.007	2.145	-0.438	0.611	1.969	-1.246	-1.772	0.001
183	B	216	PHE	0	-0.005	-0.004	4.204	0.785	1.229	0.000	-0.063	-0.382	0.000
184	B	217	TYR	0	-0.018	-0.031	5.945	2.008	2.008	0.000	0.000	0.000	0.000
185	B	218	ILE	0	0.009	0.009	8.761	1.389	1.389	0.000	0.000	0.000	0.000
186	B	219	PRO	0	0.029	0.008	7.821	1.402	1.402	0.000	0.000	0.000	0.000
187	B	220	LEU	0	0.009	0.010	9.907	0.959	0.959	0.000	0.000	0.000	0.000
188	B	221	LEU	0	-0.017	-0.010	11.438	1.076	1.076	0.000	0.000	0.000	0.000
189	B	222	ILE	0	-0.005	0.003	13.589	0.923	0.923	0.000	0.000	0.000	0.000
190	B	223	MET	0	0.012	0.008	13.536	0.726	0.726	0.000	0.000	0.000	0.000
191	B	224	ILE	0	0.010	0.008	15.220	0.766	0.766	0.000	0.000	0.000	0.000
192	B	225	PHE	0	-0.007	-0.003	17.429	0.839	0.839	0.000	0.000	0.000	0.000
193	B	226	VAL	0	-0.017	-0.019	18.895	0.623	0.623	0.000	0.000	0.000	0.000
194	B	227	ALA	0	0.034	0.010	19.042	0.504	0.504	0.000	0.000	0.000	0.000
195	B	228	LEU	0	-0.015	-0.009	20.865	0.526	0.526	0.000	0.000	0.000	0.000
196	B	229	ARG	1	0.915	0.964	23.342	10.287	10.287	0.000	0.000	0.000	0.000
197	B	230	VAL	0	0.023	0.021	22.830	0.407	0.407	0.000	0.000	0.000	0.000
198	B	231	TYR	0	-0.023	-0.002	25.111	0.421	0.421	0.000	0.000	0.000	0.000
199	B	232	ARG	1	0.945	0.965	26.897	9.352	9.352	0.000	0.000	0.000	0.000
200	B	233	GLU	-1	-0.879	-0.940	28.779	-8.293	-8.293	0.000	0.000	0.000	0.000
201	B	234	ALA	0	-0.004	-0.002	29.043	0.266	0.266	0.000	0.000	0.000	0.000
202	B	235	LYS	1	0.944	0.952	30.871	8.688	8.688	0.000	0.000	0.000	0.000
203	B	236	GLU	-1	-0.905	-0.947	33.140	-7.579	-7.579	0.000	0.000	0.000	0.000
204	B	237	GLN	0	0.018	0.006	32.665	0.150	0.150	0.000	0.000	0.000	0.000
205	B	238	ILE	0	-0.035	-0.011	34.774	0.166	0.166	0.000	0.000	0.000	0.000
206	B	239	ARG	1	0.923	0.976	37.482	7.391	7.391	0.000	0.000	0.000	0.000
207	B	240	LYS	1	0.923	0.945	40.220	6.625	6.625	0.000	0.000	0.000	0.000
208	B	241	ILE	0	0.007	0.002	38.750	0.163	0.163	0.000	0.000	0.000	0.000
209	B	242	ASP	-1	-0.801	-0.879	41.639	-6.994	-6.994	0.000	0.000	0.000	0.000
210	B	243	ARG	1	0.938	0.983	44.111	6.264	6.264	0.000	0.000	0.000	0.000
211	B	272	ALA	0	0.084	0.036	46.866	-0.065	-0.065	0.000	0.000	0.000	0.000
212	B	273	SER	0	0.013	-0.008	48.296	-0.025	-0.025	0.000	0.000	0.000	0.000
213	B	274	LYS	1	0.876	0.943	43.283	6.567	6.567	0.000	0.000	0.000	0.000
214	B	275	ARG	1	1.003	1.012	44.489	5.929	5.929	0.000	0.000	0.000	0.000
215	B	276	LYS	1	0.970	0.989	44.793	5.865	5.865	0.000	0.000	0.000	0.000
216	B	277	THR	0	0.054	0.011	42.986	-0.066	-0.066	0.000	0.000	0.000	0.000
217	B	278	SER	0	0.010	-0.001	40.936	-0.130	-0.130	0.000	0.000	0.000	0.000
218	B	279	ARG	1	0.921	0.944	39.802	6.931	6.931	0.000	0.000	0.000	0.000
219	B	280	VAL	0	0.009	0.012	38.856	-0.210	-0.210	0.000	0.000	0.000	0.000
220	B	281	MET	0	-0.026	-0.020	37.143	-0.205	-0.205	0.000	0.000	0.000	0.000
221	B	282	LEU	0	0.070	0.043	34.383	-0.182	-0.182	0.000	0.000	0.000	0.000
222	B	283	MET	0	0.004	0.004	33.976	-0.251	-0.251	0.000	0.000	0.000	0.000
223	B	284	ARG	1	0.912	0.960	33.051	7.742	7.742	0.000	0.000	0.000	0.000
224	B	285	GLU	-1	-0.918	-0.965	30.836	-8.760	-8.760	0.000	0.000	0.000	0.000
225	B	286	HIS	0	0.005	-0.004	29.253	-0.408	-0.408	0.000	0.000	0.000	0.000
226	B	287	LYS	1	0.908	0.976	28.691	9.103	9.103	0.000	0.000	0.000	0.000
227	B	288	ALA	0	-0.019	-0.019	26.936	-0.371	-0.371	0.000	0.000	0.000	0.000
228	B	289	LEU	0	0.058	0.023	24.876	-0.464	-0.464	0.000	0.000	0.000	0.000
229	B	290	LYS	1	0.956	0.987	23.824	9.756	9.756	0.000	0.000	0.000	0.000
230	B	291	THR	0	-0.022	-0.013	22.462	-0.213	-0.213	0.000	0.000	0.000	0.000
231	B	292	LEU	0	0.026	0.027	19.941	-0.453	-0.453	0.000	0.000	0.000	0.000
232	B	293	GLY	0	0.047	0.023	19.167	-0.516	-0.516	0.000	0.000	0.000	0.000
233	B	294	ILE	0	-0.050	-0.031	19.533	-0.224	-0.224	0.000	0.000	0.000	0.000
234	B	295	ILE	0	0.001	0.005	16.351	-0.366	-0.366	0.000	0.000	0.000	0.000
235	B	296	MET	0	0.001	0.010	14.817	-0.653	-0.653	0.000	0.000	0.000	0.000
236	B	297	GLY	0	0.001	0.014	14.621	-0.677	-0.677	0.000	0.000	0.000	0.000
237	B	298	VAL	0	0.017	-0.007	14.096	-0.361	-0.361	0.000	0.000	0.000	0.000
238	B	299	PHE	0	0.044	0.029	6.955	-0.457	-0.457	0.000	0.000	0.000	0.000
239	B	300	THR	0	-0.025	-0.026	10.167	-1.318	-1.318	0.000	0.000	0.000	0.000
240	B	301	LEU	0	-0.057	-0.035	11.448	-0.518	-0.518	0.000	0.000	0.000	0.000
241	B	302	CYS	0	-0.042	-0.016	9.512	0.009	0.009	0.000	0.000	0.000	0.000
242	B	303	TRP	0	0.067	0.048	2.671	-5.109	-2.389	1.234	-1.105	-2.849	0.004
243	B	304	LEU	0	-0.047	-0.012	7.397	-0.737	-0.737	0.000	0.000	0.000	0.000
244	B	305	PRO	0	0.009	0.008	9.838	0.033	0.033	0.000	0.000	0.000	0.000
245	B	306	PHE	0	0.061	0.033	2.336	-5.303	-1.291	1.782	-1.321	-4.472	-0.005
246	B	307	PHE	0	0.064	0.016	2.629	-5.120	-2.233	3.930	-1.332	-5.485	0.015
247	B	308	LEU	0	-0.035	-0.015	7.540	1.110	1.110	0.000	0.000	0.000	0.000
248	B	309	VAL	0	0.019	0.006	8.332	0.973	0.973	0.000	0.000	0.000	0.000
249	B	310	ASN	0	-0.027	0.003	2.685	-0.213	1.748	1.497	-1.029	-2.429	0.006
250	B	311	ILE	0	0.003	-0.007	6.308	0.469	0.469	0.000	0.000	0.000	0.000
251	B	312	VAL	0	0.005	0.003	8.507	1.019	1.019	0.000	0.000	0.000	0.000
252	B	313	ASN	0	0.035	0.013	7.641	0.685	0.685	0.000	0.000	0.000	0.000
253	B	314	VAL	0	-0.086	-0.029	6.859	0.174	0.174	0.000	0.000	0.000	0.000
254	B	315	PHE	0	-0.045	-0.033	9.115	0.929	0.929	0.000	0.000	0.000	0.000
255	B	316	ASN	0	-0.031	-0.022	12.192	0.626	0.626	0.000	0.000	0.000	0.000
256	B	317	ARG	1	0.947	0.968	7.629	20.032	20.032	0.000	0.000	0.000	0.000
257	B	318	ASP	-1	-0.844	-0.915	12.560	-16.406	-16.406	0.000	0.000	0.000	0.000
258	B	319	LEU	0	-0.106	-0.033	14.713	0.149	0.149	0.000	0.000	0.000	0.000
259	B	320	VAL	0	-0.010	-0.015	11.348	0.419	0.419	0.000	0.000	0.000	0.000
260	B	321	PRO	0	0.008	0.010	11.410	-0.687	-0.687	0.000	0.000	0.000	0.000
261	B	322	ASP	-1	-0.799	-0.900	6.436	-26.766	-26.766	0.000	0.000	0.000	0.000
262	B	323	TRP	0	0.005	-0.008	6.449	-2.275	-2.275	0.000	0.000	0.000	0.000
263	B	324	LEU	0	-0.016	-0.003	8.245	-0.352	-0.352	0.000	0.000	0.000	0.000
264	B	325	PHE	0	0.003	0.008	3.992	-1.599	-1.256	0.001	-0.040	-0.304	0.000
265	B	326	VAL	0	0.053	0.017	3.198	-4.373	-2.769	0.196	-0.498	-1.301	0.003
266	B	327	ALA	0	-0.009	-0.002	5.964	-1.334	-1.199	-0.001	-0.005	-0.129	0.000
267	B	328	PHE	0	-0.012	-0.027	7.815	0.402	0.402	0.000	0.000	0.000	0.000
268	B	329	ASN	0	0.002	0.006	1.786	-27.510	-34.767	22.562	-7.885	-7.420	-0.026
269	B	330	TRP	0	0.000	0.010	2.410	-5.013	-2.474	2.108	-1.206	-3.441	0.005
270	B	331	LEU	0	-0.040	-0.009	6.365	1.807	1.807	0.000	0.000	0.000	0.000
271	B	332	GLY	0	0.036	0.002	5.663	1.556	1.556	0.000	0.000	0.000	0.000
272	B	333	TYR	0	-0.045	-0.060	2.225	1.461	6.529	3.353	-2.691	-5.730	-0.023
273	B	334	ALA	0	-0.014	-0.001	6.609	2.435	2.435	0.000	0.000	0.000	0.000
274	B	335	ASN	0	-0.019	-0.028	9.210	1.949	1.949	0.000	0.000	0.000	0.000
275	B	336	SER	0	0.039	0.006	8.987	0.816	0.816	0.000	0.000	0.000	0.000
276	B	337	ALA	0	-0.006	0.002	11.030	1.326	1.326	0.000	0.000	0.000	0.000
277	B	338	MET	0	-0.057	-0.021	12.922	1.694	1.694	0.000	0.000	0.000	0.000
278	B	339	ASN	0	0.052	0.016	14.447	1.370	1.370	0.000	0.000	0.000	0.000
279	B	340	PRO	0	0.030	0.015	16.516	1.049	1.049	0.000	0.000	0.000	0.000
280	B	341	ILE	0	0.053	0.035	18.464	0.935	0.935	0.000	0.000	0.000	0.000
281	B	342	ILE	0	0.002	0.009	17.562	0.954	0.954	0.000	0.000	0.000	0.000
282	B	343	TYR	0	0.022	0.003	18.255	0.692	0.692	0.000	0.000	0.000	0.000
283	B	344	CYS	0	0.003	0.018	23.345	0.730	0.730	0.000	0.000	0.000	0.000
284	B	345	ARG	1	0.847	0.912	24.104	11.548	11.548	0.000	0.000	0.000	0.000
285	B	346	SER	0	-0.070	-0.029	27.167	0.548	0.548	0.000	0.000	0.000	0.000
286	B	347	PRO	0	-0.029	-0.042	28.853	-0.036	-0.036	0.000	0.000	0.000	0.000
287	B	348	ASP	-1	-0.896	-0.948	30.433	-8.953	-8.953	0.000	0.000	0.000	0.000
288	B	349	PHE	0	0.048	0.028	23.982	0.131	0.131	0.000	0.000	0.000	0.000
289	B	350	ARG	1	0.916	0.958	28.062	9.630	9.630	0.000	0.000	0.000	0.000
290	B	351	LYS	1	0.918	0.956	29.510	8.402	8.402	0.000	0.000	0.000	0.000
291	B	352	ALA	0	0.009	0.012	28.907	0.154	0.154	0.000	0.000	0.000	0.000
292	B	353	PHE	0	0.034	0.008	23.130	-0.014	-0.014	0.000	0.000	0.000	0.000
293	B	354	LYS	1	0.936	0.958	28.290	9.273	9.273	0.000	0.000	0.000	0.000
294	B	355	ARG	1	0.915	0.959	31.509	9.272	9.272	0.000	0.000	0.000	0.000
295	B	356	LEU	0	-0.053	-0.022	27.038	0.111	0.111	0.000	0.000	0.000	0.000
296	B	357	LEU	0	-0.060	-0.033	26.220	-0.131	-0.131	0.000	0.000	0.000	0.000
297	B	358	ALA	-1	-0.927	-0.921	30.173	-8.789	-8.789	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #298(B:1360:CVD)