FMO DATABASE

FMODB ID: 3J67L

Calculation Name: 2CXI-A-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 2CXI

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: O73984

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5860416.819049
FMO2-HF: Nuclear repulsion	5720248.365312
FMO2-HF: Total energy	-140168.453736
FMO2-MP2: Total energy	-140581.799442

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-19.776	-5.656	9.04	-7.923	-15.233	-0.046

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.005

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].
3	A	4	PHE	0	-0.089	-0.044	3.614	-1.397	1.612	-0.007	-1.437	-1.565	0.003
4	A	5	ASP	-1	-0.729	-0.830	5.847	-0.696	-0.696	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.002	0.001	9.593	-0.022	-0.022	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.000	0.005	12.199	0.078	0.078	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.905	0.960	15.961	0.339	0.339	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.038	0.003	18.029	0.007	0.007	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.814	-0.874	15.603	-0.526	-0.526	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.038	0.013	12.767	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.767	-0.871	16.811	-0.371	-0.371	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.691	0.812	19.023	0.391	0.391	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.045	-0.014	15.536	0.024	0.024	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.034	-0.022	16.887	0.014	0.014	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.022	-0.009	20.289	0.029	0.029	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.912	0.961	22.921	0.342	0.342	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.058	-0.028	22.795	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.051	0.021	20.749	0.009	0.009	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.042	-0.022	22.632	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.032	-0.011	19.272	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.928	-0.958	19.715	-0.256	-0.256	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.848	-0.929	20.890	-0.310	-0.310	0.000	0.000	0.000	0.000
23	A	24	TRP	0	-0.076	-0.070	14.781	-0.068	-0.068	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.932	-0.957	15.867	-0.533	-0.533	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.901	-0.946	15.826	-0.411	-0.411	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.071	-0.036	16.022	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.021	-0.023	11.011	-0.100	-0.100	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.048	0.036	11.237	-0.212	-0.212	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.010	-0.003	12.617	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.074	-0.031	10.412	0.016	0.016	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.817	0.898	8.153	0.540	0.540	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.090	-0.049	6.280	-0.626	-0.626	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.859	-0.926	7.322	-0.195	-0.195	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.053	0.009	8.747	-0.354	-0.354	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.936	-0.960	8.725	-0.138	-0.138	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.889	-0.950	10.830	-0.105	-0.105	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.034	-0.024	13.743	-0.128	-0.128	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.075	-0.038	12.397	0.047	0.047	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.917	-0.977	18.834	-0.238	-0.238	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.930	-0.950	17.770	-0.183	-0.183	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.055	-0.043	21.987	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.022	0.027	25.411	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.869	0.957	19.280	0.301	0.301	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.030	0.016	18.584	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.008	-0.005	14.720	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	47	PHE	0	0.042	0.018	12.692	0.052	0.052	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.838	0.917	8.046	0.403	0.403	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.001	0.001	7.646	0.124	0.124	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.904	-0.967	4.146	-1.989	-1.729	-0.001	-0.069	-0.191	0.000
50	A	51	SER	0	-0.026	-0.023	2.297	-0.416	1.885	0.863	-1.251	-1.913	0.002
51	A	52	LYS	1	0.943	0.974	2.229	-3.659	-1.738	2.916	-2.362	-2.475	-0.031
52	A	53	ASP	-1	-0.785	-0.885	4.618	0.246	0.387	-0.001	-0.013	-0.126	0.000
53	A	54	THR	0	-0.034	-0.050	2.940	-1.542	-0.745	0.130	-0.318	-0.610	0.000
54	A	55	ASN	0	-0.064	-0.020	3.970	0.321	0.388	0.000	0.026	-0.092	0.000
55	A	56	ARG	1	0.852	0.925	5.521	1.151	1.151	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.042	0.009	5.391	-0.607	-0.607	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.839	-0.905	6.458	-1.231	-1.231	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.029	-0.019	6.322	0.148	0.148	0.000	0.000	0.000	0.000
59	A	60	TRP	0	-0.096	-0.031	2.581	-3.967	-0.837	4.436	-1.655	-5.910	-0.021
60	A	61	SER	0	0.008	-0.021	4.981	0.321	0.363	-0.001	-0.002	-0.039	0.000
61	A	62	ALA	0	0.056	0.020	8.283	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.807	-0.878	11.637	-0.713	-0.713	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.014	0.009	10.288	0.099	0.099	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.004	-0.011	8.949	0.045	0.045	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.025	0.012	11.458	0.120	0.120	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.884	0.967	12.159	0.835	0.835	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.043	0.007	11.205	0.163	0.163	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.044	0.026	14.072	0.091	0.091	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.865	0.947	16.751	0.536	0.536	0.000	0.000	0.000	0.000
70	A	71	TRP	0	-0.058	-0.036	17.798	0.046	0.046	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.026	-0.008	17.330	0.051	0.051	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.059	-0.030	19.345	0.049	0.049	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.042	-0.009	22.196	0.036	0.036	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.100	-0.052	22.326	0.028	0.028	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.951	-0.969	21.828	-0.283	-0.283	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.937	0.954	22.893	0.206	0.206	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.015	0.011	23.104	0.018	0.018	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.005	0.005	21.026	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.026	0.029	18.291	0.024	0.024	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.838	0.926	21.531	0.246	0.246	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.079	0.023	17.793	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.900	-0.950	23.528	-0.138	-0.138	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.014	0.011	23.848	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.848	0.929	26.584	0.137	0.137	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.976	0.995	28.861	0.070	0.070	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.001	-0.010	29.038	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.051	-0.036	31.020	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.017	0.017	28.912	0.007	0.007	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.033	-0.013	30.705	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.018	-0.006	25.993	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.009	-0.005	29.131	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.001	-0.001	25.578	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.782	-0.894	28.527	0.038	0.038	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.886	-0.948	29.353	0.037	0.037	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.910	0.949	30.957	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.008	0.014	25.688	0.009	0.009	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.912	0.981	26.166	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.887	-0.955	26.491	0.127	0.127	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.080	-0.049	25.211	0.012	0.012	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.786	0.862	15.803	-0.153	-0.153	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.039	0.018	21.942	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.019	-0.016	20.537	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.069	0.034	20.827	0.014	0.014	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.043	-0.012	18.550	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	106	TYR	0	0.037	0.003	20.352	0.006	0.006	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.023	0.026	20.581	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.002	0.016	22.470	0.008	0.008	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.000	0.010	19.793	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.913	-0.964	23.165	-0.114	-0.114	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.048	-0.024	25.587	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.006	0.009	20.823	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.919	0.938	24.104	0.220	0.220	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.015	0.028	19.995	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.772	-0.850	20.820	-0.283	-0.283	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.908	-0.964	19.875	-0.197	-0.197	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.794	-0.891	16.999	-0.391	-0.391	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.029	-0.024	15.845	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.017	-0.014	16.156	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.010	0.003	14.222	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.032	0.007	10.724	-0.157	-0.157	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.031	-0.003	11.190	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.039	0.016	12.554	0.015	0.015	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.018	0.012	7.058	0.104	0.104	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.012	0.006	6.963	0.084	0.084	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.021	-0.030	8.339	0.065	0.065	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.980	-0.994	8.456	0.188	0.188	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.864	0.927	2.795	-0.347	0.403	0.112	-0.200	-0.662	0.000
128	A	129	ILE	0	0.013	0.003	4.732	0.273	0.403	-0.001	-0.004	-0.124	0.000
129	A	130	ALA	0	-0.006	-0.004	6.621	0.190	0.190	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.037	-0.015	4.529	-0.077	0.010	-0.001	-0.006	-0.080	0.000
131	A	132	THR	0	0.029	0.020	2.334	-1.306	0.146	0.596	-0.631	-1.416	0.001
132	A	133	PHE	0	0.045	0.024	5.238	-0.187	-0.154	-0.001	-0.001	-0.030	0.000
133	A	134	GLY	0	0.005	-0.004	7.004	-0.061	-0.061	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.896	0.962	8.919	-0.958	-0.958	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.954	0.971	9.560	-0.861	-0.861	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.933	0.977	10.981	-0.355	-0.355	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.944	1.006	12.919	-0.376	-0.376	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.957	-1.009	12.381	0.367	0.367	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.026	0.014	10.921	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.033	-0.010	12.053	0.068	0.068	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.011	0.005	10.818	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.035	0.035	14.748	0.020	0.020	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.020	-0.020	15.028	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	145	PHE	0	-0.045	-0.022	19.228	0.019	0.019	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.789	-0.883	22.965	-0.115	-0.115	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.014	-0.023	25.633	0.013	0.013	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.863	-0.921	27.529	-0.087	-0.087	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.760	0.878	27.065	0.079	0.079	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.036	-0.005	26.828	0.009	0.009	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.894	0.959	30.828	0.020	0.020	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.027	0.015	31.276	0.006	0.006	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.019	-0.025	32.693	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.013	0.040	26.914	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.024	-0.011	30.040	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.028	0.006	22.640	0.006	0.006	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.967	0.956	27.276	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.012	-0.007	28.595	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.030	-0.018	30.103	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.843	-0.937	31.844	0.062	0.062	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.870	0.939	31.210	-0.106	-0.106	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.009	-0.007	33.252	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.983	-0.977	32.772	0.032	0.032	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.967	0.975	33.272	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.041	0.017	25.717	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.045	0.045	30.296	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.008	0.003	25.262	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.015	-0.008	20.375	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.003	-0.009	24.239	0.015	0.015	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.040	-0.018	25.643	0.006	0.006	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.855	0.917	29.169	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.885	-0.927	32.309	0.022	0.022	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.977	-0.995	32.496	0.029	0.029	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.048	-0.027	31.077	0.005	0.005	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.010	-0.009	32.372	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.006	-0.013	28.775	0.006	0.006	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.813	-0.864	29.032	0.119	0.119	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.854	-0.923	30.147	0.073	0.073	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.053	-0.015	25.499	0.008	0.008	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.035	-0.028	24.322	0.015	0.015	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.880	-0.915	25.831	0.116	0.116	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.839	0.899	27.688	-0.089	-0.089	0.000	0.000	0.000	0.000
182	A	183	HIS	0	0.040	0.037	21.290	0.019	0.019	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.928	-0.969	19.891	0.176	0.176	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.918	0.953	15.308	-0.240	-0.240	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.000	0.006	19.942	0.016	0.016	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.886	0.937	22.354	-0.151	-0.151	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.944	-0.966	14.431	0.431	0.431	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.039	-0.034	13.026	0.039	0.039	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.078	0.038	18.908	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	191	HIS	0	-0.060	-0.039	17.776	-0.039	-0.039	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.067	-0.024	16.716	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.017	-0.019	21.365	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.968	0.988	24.526	-0.206	-0.206	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.911	-0.948	27.157	0.155	0.155	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.830	0.936	26.655	-0.138	-0.138	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.010	-0.012	29.684	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.002	0.008	30.880	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.072	-0.100	26.782	0.013	0.013	0.000	0.000	0.000	0.000
199	A	200	PRO	0	0.013	0.006	23.281	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.025	-0.010	25.774	0.004	0.004	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.030	0.001	22.719	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.014	-0.003	26.407	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.752	-0.887	29.768	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.018	-0.061	31.707	0.006	0.006	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.985	-0.994	35.118	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.034	-0.004	34.859	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	ASN	0	0.006	0.007	32.160	0.007	0.007	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.003	-0.003	27.568	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.004	0.006	24.678	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.005	-0.012	21.832	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	MET	0	0.054	0.050	23.513	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	213	PRO	0	-0.023	0.026	19.877	0.020	0.020	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.027	-0.026	16.839	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.015	-0.024	17.691	0.034	0.034	0.000	0.000	0.000	0.000
215	A	216	ILE	0	0.014	0.005	19.331	0.016	0.016	0.000	0.000	0.000	0.000
216	A	217	ASN	0	0.071	0.026	20.469	0.009	0.009	0.000	0.000	0.000	0.000
217	A	218	SER	0	0.006	0.008	22.322	0.008	0.008	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.847	-0.916	25.007	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	PHE	0	-0.017	-0.031	26.995	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.021	0.028	28.278	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.039	0.019	26.545	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.862	0.945	22.985	0.015	0.015	0.000	0.000	0.000	0.000
223	A	224	VAL	0	0.054	0.052	20.450	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.019	-0.008	22.515	0.007	0.007	0.000	0.000	0.000	0.000
225	A	226	THR	0	0.065	0.009	22.196	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.931	-0.953	24.209	-0.114	-0.114	0.000	0.000	0.000	0.000
227	A	228	THR	0	-0.138	-0.094	23.920	0.006	0.006	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.966	0.989	25.073	0.103	0.103	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.019	-0.007	25.621	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.025	0.026	19.719	0.012	0.012	0.000	0.000	0.000	0.000
231	A	232	PHE	0	-0.015	-0.016	23.132	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	233	ILE	0	0.009	-0.011	16.828	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.860	-0.948	19.109	0.008	0.008	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.006	0.010	14.482	0.005	0.005	0.000	0.000	0.000	0.000
235	A	236	THR	0	0.048	0.032	16.898	0.015	0.015	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.005	-0.008	16.316	0.026	0.026	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.008	-0.001	17.453	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.902	0.946	17.287	-0.119	-0.119	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.063	0.033	17.889	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	241	GLH	0	-0.060	-0.066	14.804	0.012	0.012	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.910	0.958	10.432	-0.282	-0.282	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.013	-0.002	13.687	-0.029	-0.029	0.000	0.000	0.000	0.000
243	A	244	MET	0	0.020	0.012	15.787	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.012	0.026	10.653	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.046	0.013	11.348	-0.068	-0.068	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.001	-0.001	12.289	-0.056	-0.056	0.000	0.000	0.000	0.000
247	A	248	ASN	0	0.015	-0.004	15.337	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	249	VAL	0	0.006	0.017	9.114	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	250	MET	0	-0.023	0.007	12.127	-0.052	-0.052	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.025	-0.026	13.831	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.037	-0.027	14.977	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.022	0.022	12.410	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.012	-0.005	14.499	0.020	0.020	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.010	-0.006	17.668	0.024	0.024	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.892	-0.938	15.833	-0.470	-0.470	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.703	0.820	14.651	0.528	0.528	0.000	0.000	0.000	0.000
257	A	258	GLY	0	-0.032	-0.012	20.258	0.032	0.032	0.000	0.000	0.000	0.000
258	A	259	GLY	0	-0.028	-0.012	21.757	0.027	0.027	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.910	0.942	22.962	0.160	0.160	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.055	0.036	20.211	0.012	0.012	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.865	0.931	23.908	0.155	0.155	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.013	-0.030	25.190	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.019	0.004	25.255	0.007	0.007	0.000	0.000	0.000	0.000
264	A	265	ARG	1	0.871	0.954	27.355	0.034	0.034	0.000	0.000	0.000	0.000
265	A	266	VAL	0	0.003	-0.003	24.796	0.005	0.005	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.010	-0.010	28.220	0.001	0.001	0.000	0.000	0.000	0.000
267	A	268	TYR	0	0.010	-0.001	23.927	0.012	0.012	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.898	0.955	30.729	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.914	-0.958	32.859	0.019	0.019	0.000	0.000	0.000	0.000
270	A	271	PHE	0	-0.065	-0.036	26.719	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.865	-0.934	30.698	-0.033	-0.033	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.035	-0.019	24.243	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.821	-0.889	27.389	-0.093	-0.093	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.025	-0.007	22.001	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.040	-0.003	20.156	0.007	0.007	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.842	-0.913	21.541	-0.122	-0.122	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.046	-0.040	18.841	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.043	-0.023	21.982	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	280	PRO	0	-0.063	-0.031	21.773	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.888	0.945	16.504	0.233	0.233	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.909	-0.958	21.811	-0.130	-0.130	0.000	0.000	0.000	0.000
282	A	283	PHE	0	-0.027	-0.021	21.638	0.007	0.007	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.875	-0.925	23.977	-0.088	-0.088	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.010	0.001	24.543	0.009	0.009	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.839	-0.917	26.839	-0.072	-0.072	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.038	-0.003	27.638	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	288	ASP	-1	-0.846	-0.924	29.541	-0.068	-0.068	0.000	0.000	0.000	0.000
288	A	289	TYR	0	-0.017	-0.008	23.148	0.012	0.012	0.000	0.000	0.000	0.000
289	A	290	ILE	0	0.035	0.018	23.428	0.003	0.003	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.812	0.923	26.521	0.095	0.095	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.858	0.916	29.330	0.060	0.060	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.057	-0.031	25.465	0.009	0.009	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.024	-0.020	24.726	0.002	0.002	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.031	0.000	25.655	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	296	LEU	0	-0.031	-0.007	24.734	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.950	-0.985	29.015	-0.076	-0.076	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.009	0.028	26.157	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	299	ASN	0	0.001	-0.005	30.654	0.003	0.003	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.796	-0.937	30.903	-0.110	-0.110	0.000	0.000	0.000	0.000
300	A	301	GLY	0	-0.032	-0.012	30.308	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.784	-0.896	29.155	-0.144	-0.144	0.000	0.000	0.000	0.000
302	A	303	ILE	0	0.000	0.003	25.331	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.853	0.924	25.451	0.142	0.142	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.949	-0.972	25.739	-0.200	-0.200	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.037	-0.011	22.494	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	307	LEU	0	0.002	-0.005	20.781	-0.033	-0.033	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.914	-0.967	21.113	-0.234	-0.234	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.993	0.997	20.332	0.274	0.274	0.000	0.000	0.000	0.000
309	A	310	MET	0	-0.057	0.001	14.200	-0.063	-0.063	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.065	-0.018	13.821	-0.020	-0.020	0.000	0.000	0.000	0.000
311	A	312	TYR	0	-0.034	-0.057	17.060	0.036	0.036	0.000	0.000	0.000	0.000
312	A	313	GLU	-1	-0.976	-0.992	21.410	-0.166	-0.166	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.037	0.011	24.783	0.008	0.008	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.953	-0.971	27.075	-0.105	-0.105	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.007	0.004	30.171	0.005	0.005	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.032	-0.021	32.363	0.007	0.007	0.000	0.000	0.000	0.000
317	A	318	ARG	1	0.914	0.938	35.295	0.067	0.067	0.000	0.000	0.000	0.000
318	A	319	GLY	0	0.072	0.054	34.047	0.004	0.004	0.000	0.000	0.000	0.000
319	A	320	ARG	1	0.813	0.916	30.557	0.070	0.070	0.000	0.000	0.000	0.000
320	A	321	ALA	0	0.006	-0.001	27.335	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.930	0.964	27.838	0.092	0.092	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.010	-0.011	22.273	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	324	LYS	1	0.924	0.970	23.479	0.159	0.159	0.000	0.000	0.000	0.000
324	A	325	TYR	0	0.032	0.012	16.897	-0.021	-0.021	0.000	0.000	0.000	0.000
325	A	326	PRO	0	0.038	0.017	16.191	0.037	0.037	0.000	0.000	0.000	0.000
326	A	327	ALA	0	0.010	0.014	17.033	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	328	PHE	0	-0.023	-0.033	12.710	0.032	0.032	0.000	0.000	0.000	0.000
328	A	329	ARG	1	0.798	0.887	12.299	0.404	0.404	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.864	-0.931	12.189	-0.096	-0.096	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.750	-0.849	10.706	-0.433	-0.433	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.047	0.007	12.811	0.045	0.045	0.000	0.000	0.000	0.000
332	A	333	MET	0	-0.097	-0.054	14.457	0.049	0.049	0.000	0.000	0.000	0.000
333	A	334	HIS	0	-0.034	-0.033	18.653	0.009	0.009	0.000	0.000	0.000	0.000
334	A	335	ALA	0	0.071	0.030	20.034	-0.022	-0.022	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.905	0.946	18.026	-0.045	-0.045	0.000	0.000	0.000	0.000
336	A	337	ASP	-1	-0.733	-0.851	16.038	-0.111	-0.111	0.000	0.000	0.000	0.000
337	A	338	ILE	0	0.004	0.010	17.128	-0.038	-0.038	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.051	-0.029	19.758	-0.017	-0.017	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.901	-0.952	14.333	-0.201	-0.201	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.769	-0.864	14.723	-0.493	-0.493	0.000	0.000	0.000	0.000
341	A	342	VAL	0	-0.015	-0.013	17.060	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.027	-0.013	18.675	0.001	0.001	0.000	0.000	0.000	0.000
343	A	344	ILE	0	0.005	-0.001	12.937	-0.020	-0.020	0.000	0.000	0.000	0.000
344	A	345	ALA	0	0.006	0.001	17.066	-0.013	-0.013	0.000	0.000	0.000	0.000
345	A	346	TYR	0	-0.074	-0.044	19.391	0.014	0.014	0.000	0.000	0.000	0.000
346	A	347	GLY	0	-0.001	0.012	19.329	0.021	0.021	0.000	0.000	0.000	0.000
347	A	348	TYR	0	-0.062	-0.020	15.374	-0.010	-0.010	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)