FMO DATABASE

FMODB ID: 3Q3RL

Calculation Name: 2XDN-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XDN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AIU0

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	207
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2307844.148643
FMO2-HF: Nuclear repulsion	2225741.477564
FMO2-HF: Total energy	-82102.671079
FMO2-MP2: Total energy	-82341.203226

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:4:ACE )

Summations of interaction energy for fragment #1(A:4:ACE )

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.
-0.923	2.476	2.21	-3.193	-2.417	-0.02

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / 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	6	LYS	1	0.876	0.949	3.639	0.800	2.062	-0.004	-0.626	-0.633	-0.001
4	A	7	GLU	-1	-0.900	-0.966	5.715	-0.209	-0.209	0.000	0.000	0.000	0.000
5	A	8	GLU	-1	-0.870	-0.920	2.531	-0.887	1.196	2.214	-2.551	-1.746	-0.019
6	A	9	ALA	0	0.009	0.002	4.377	-0.013	0.041	0.000	-0.016	-0.038	0.000
7	A	10	GLN	0	0.011	0.011	6.189	-0.097	-0.097	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.868	-0.949	8.197	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.045	-0.030	6.488	0.023	0.023	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.993	1.006	9.320	-0.219	-0.219	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.007	0.006	11.890	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	15	GLN	0	0.021	0.016	11.822	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.023	-0.004	11.924	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.012	-0.004	15.223	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.944	-0.958	17.189	0.069	0.069	0.000	0.000	0.000	0.000
16	A	19	ALA	0	0.004	-0.007	17.829	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.003	-0.014	19.421	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.773	-0.864	21.159	0.061	0.061	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.903	0.943	17.674	-0.148	-0.148	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.000	-0.002	23.247	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	24	PHE	0	0.014	-0.008	23.526	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	25	TYR	0	0.043	0.034	26.887	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.912	0.967	28.097	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.775	0.874	26.305	-0.114	-0.114	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.009	0.037	30.037	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.025	-0.007	27.204	0.007	0.007	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.002	0.005	28.407	0.007	0.007	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.970	0.972	30.344	-0.064	-0.064	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.031	0.010	24.155	0.004	0.004	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.033	-0.018	23.036	0.002	0.002	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.114	0.038	18.607	0.004	0.004	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.025	-0.001	19.443	0.014	0.014	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.808	-0.901	20.222	0.141	0.141	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.022	-0.003	17.898	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.002	0.006	15.682	0.009	0.009	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.765	-0.858	16.330	0.248	0.248	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.099	-0.032	18.748	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.036	-0.026	14.601	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	42	GLY	0	-0.010	0.017	14.351	0.016	0.016	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.018	-0.009	10.818	0.063	0.063	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.032	-0.016	10.352	0.010	0.010	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.883	0.879	12.505	-0.201	-0.201	0.000	0.000	0.000	0.000
43	A	46	GLY	0	-0.009	-0.017	13.568	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.019	0.022	9.826	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	48	ILE	0	-0.008	-0.004	11.071	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	49	TYR	0	-0.011	-0.018	13.875	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	50	TRP	0	-0.052	-0.002	9.347	0.004	0.004	0.000	0.000	0.000	0.000
48	A	51	HIS	0	-0.071	-0.031	7.908	-0.160	-0.160	0.000	0.000	0.000	0.000
49	A	52	PHE	0	-0.021	-0.019	12.863	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.040	0.032	16.635	0.027	0.027	0.000	0.000	0.000	0.000
51	A	54	ASN	0	-0.017	-0.011	19.160	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.861	0.930	20.944	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.027	0.012	23.194	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.805	-0.887	19.074	0.140	0.140	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.040	-0.027	18.292	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.052	-0.033	20.912	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	60	GLN	0	-0.004	-0.017	23.638	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.000	0.014	19.521	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.036	-0.026	21.543	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.007	-0.001	23.448	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.837	-0.919	23.054	0.048	0.048	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.067	-0.039	21.982	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.027	-0.014	23.710	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	67	ALA	0	-0.015	-0.009	26.856	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.954	-0.976	21.295	0.020	0.020	0.000	0.000	0.000	0.000
66	A	69	THR	0	-0.042	-0.027	25.948	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	70	HIS	0	-0.024	-0.018	28.315	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.852	-0.899	28.384	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	72	HIS	0	0.038	0.019	30.479	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.001	-0.007	32.607	0.000	0.000	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.012	0.005	33.297	0.000	0.000	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.846	0.918	30.834	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	ALA	0	0.003	0.007	34.902	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	77	SER	0	-0.095	-0.066	37.869	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.859	-0.949	35.789	0.005	0.005	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.012	0.011	38.531	0.000	0.000	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.918	-0.983	40.201	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.892	-0.944	41.924	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.871	-0.920	41.376	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.007	0.018	43.307	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.855	-0.934	44.955	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	85	PRO	0	0.033	0.042	43.135	0.000	0.000	0.000	0.000	0.000	0.000
83	A	86	LEU	0	0.016	-0.016	43.252	0.001	0.001	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.049	0.029	45.030	0.001	0.001	0.000	0.000	0.000	0.000
85	A	88	CYS	0	-0.132	-0.061	39.527	0.000	0.000	0.000	0.000	0.000	0.000
86	A	89	MET	0	0.060	0.033	40.189	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.835	0.905	41.016	0.000	0.000	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.899	0.939	39.651	0.007	0.007	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.004	0.023	35.775	0.000	0.000	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.006	-0.004	37.298	0.002	0.002	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.025	0.009	39.094	0.001	0.001	0.000	0.000	0.000	0.000
92	A	95	GLN	0	-0.039	-0.006	32.806	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	96	VAL	0	0.017	0.005	34.284	0.002	0.002	0.000	0.000	0.000	0.000
94	A	97	PHE	0	0.001	-0.014	35.365	0.003	0.003	0.000	0.000	0.000	0.000
95	A	98	ASN	0	-0.002	-0.012	36.424	0.002	0.002	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.815	-0.909	28.805	0.017	0.017	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.008	0.005	32.503	0.003	0.003	0.000	0.000	0.000	0.000
98	A	101	VAL	0	-0.023	-0.012	34.049	0.003	0.003	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.069	-0.036	33.451	0.000	0.000	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.814	-0.895	27.660	0.026	0.026	0.000	0.000	0.000	0.000
101	A	104	ALA	0	-0.044	-0.026	28.002	0.004	0.004	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.880	0.945	19.229	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	106	THR	0	0.070	0.020	26.496	0.006	0.006	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.938	1.000	28.853	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.833	0.897	25.008	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	109	ILE	0	0.018	0.010	24.258	0.005	0.005	0.000	0.000	0.000	0.000
107	A	110	ASN	0	-0.021	-0.019	28.233	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.804	-0.908	31.808	0.043	0.043	0.000	0.000	0.000	0.000
109	A	112	ILE	0	-0.109	-0.056	26.420	0.002	0.002	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.039	-0.029	27.859	0.001	0.001	0.000	0.000	0.000	0.000
111	A	114	HIS	0	-0.053	-0.030	31.490	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	HIS	0	-0.081	-0.040	34.535	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.812	0.906	31.350	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	117	CYS	0	-0.029	-0.007	30.325	0.007	0.007	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.923	-0.950	32.073	0.054	0.054	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.034	-0.027	33.065	0.003	0.003	0.000	0.000	0.000	0.000
117	A	120	THR	0	0.047	0.023	33.275	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.918	-0.963	34.785	0.047	0.047	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.999	-0.989	32.713	0.076	0.076	0.000	0.000	0.000	0.000
120	A	123	MET	0	-0.003	-0.007	26.286	0.005	0.005	0.000	0.000	0.000	0.000
121	A	124	CYS	0	0.026	0.001	31.369	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.871	-0.948	26.122	0.087	0.087	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.006	0.016	28.579	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.959	0.976	30.365	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	128	GLN	0	-0.012	-0.004	31.750	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	129	GLN	0	0.050	0.025	26.942	0.002	0.002	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.904	0.960	29.760	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	131	GLN	0	-0.033	-0.026	32.584	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	132	SER	0	0.024	0.012	31.343	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.066	0.052	30.328	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.032	-0.028	32.072	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	135	LEU	0	-0.036	-0.025	35.622	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.903	-0.940	31.301	0.022	0.022	0.000	0.000	0.000	0.000
134	A	137	CYS	0	-0.024	-0.035	34.231	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	138	HIS	0	-0.055	0.002	35.493	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.958	0.978	37.090	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.051	0.034	36.859	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.020	-0.009	37.743	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.020	-0.021	40.497	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.012	0.005	39.292	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	144	ALA	0	0.064	0.038	40.661	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.036	-0.013	42.583	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.002	-0.008	45.408	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	ASN	0	-0.071	-0.044	42.143	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	ALA	0	0.002	0.006	46.333	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	149	VAL	0	-0.044	-0.002	48.150	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.918	0.975	46.282	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.737	0.840	46.243	0.006	0.006	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.027	-0.005	51.289	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	GLN	0	-0.042	-0.039	48.166	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.035	-0.015	48.264	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	PRO	0	-0.055	-0.023	52.480	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.043	0.016	54.261	0.000	0.000	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.911	-0.955	55.618	0.003	0.003	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.056	-0.027	49.826	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.859	-0.922	51.175	0.008	0.008	0.000	0.000	0.000	0.000
157	A	160	ALA	0	-0.003	-0.014	47.141	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.861	-0.939	44.916	0.012	0.012	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.874	0.923	46.415	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.010	0.002	48.276	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.070	0.032	43.059	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.003	0.010	43.649	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.039	-0.021	44.891	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	MET	0	-0.010	0.007	43.059	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	PHE	0	0.037	0.012	36.886	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.008	0.008	41.646	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	TYR	0	-0.058	-0.032	43.873	0.001	0.001	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.017	0.005	39.176	0.000	0.000	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.900	-0.940	38.063	0.029	0.029	0.000	0.000	0.000	0.000
170	A	173	GLY	0	-0.006	-0.016	40.125	0.001	0.001	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.042	-0.021	42.839	0.001	0.001	0.000	0.000	0.000	0.000
172	A	175	ILE	0	0.028	0.014	36.238	0.000	0.000	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.957	0.988	38.575	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.919	0.950	40.131	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	178	TRP	0	-0.011	0.004	35.988	0.001	0.001	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.018	-0.014	34.940	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.062	-0.010	38.872	0.002	0.002	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.071	-0.050	41.539	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	PRO	0	0.092	0.067	40.334	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.928	-0.963	42.575	0.018	0.018	0.000	0.000	0.000	0.000
181	A	184	SER	0	-0.149	-0.088	45.652	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.034	-0.025	44.419	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.790	-0.851	44.383	0.010	0.010	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.023	-0.026	39.466	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.004	-0.006	38.867	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.011	-0.016	41.970	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.914	-0.964	45.380	0.006	0.006	0.000	0.000	0.000	0.000
188	A	191	VAL	0	0.004	0.003	41.070	0.000	0.000	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.940	-0.966	44.357	0.001	0.001	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.947	0.989	46.722	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	194	TRP	0	-0.014	0.019	44.964	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.006	-0.007	42.561	0.001	0.001	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.817	-0.911	45.471	0.002	0.002	0.000	0.000	0.000	0.000
194	A	197	THR	0	-0.034	-0.014	49.035	0.000	0.000	0.000	0.000	0.000	0.000
195	A	198	GLY	0	-0.015	-0.008	47.277	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	LEU	0	0.016	-0.010	45.108	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.895	-0.938	48.736	0.004	0.004	0.000	0.000	0.000	0.000
198	A	201	MET	0	-0.079	-0.031	48.235	0.000	0.000	0.000	0.000	0.000	0.000
199	A	202	LEU	0	-0.025	-0.029	46.341	0.000	0.000	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.943	0.950	51.084	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.035	-0.015	53.643	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	205	SER	0	-0.006	0.010	54.625	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	PRO	0	-0.004	-0.017	56.573	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	ALA	0	0.026	0.027	56.570	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.057	-0.025	51.084	0.000	0.000	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.850	0.929	54.002	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	210	LYS	0	0.031	0.039	53.229	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )