FMO DATABASE

FMODB ID: 22Y1R

Calculation Name: 2XDN-A-Xray372

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: 2023-06-20

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2302875.216469
FMO2-HF: Nuclear repulsion	2220923.525412
FMO2-HF: Total energy	-81951.691057
FMO2-MP2: Total energy	-82189.806734

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-10.724	-5.328	1.611	-2.483	-4.524	-0.002

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.018

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	7	GLU	-1	-0.909	-0.972	2.601	-6.493	-3.143	0.471	-1.503	-2.317	0.000
4	A	8	GLU	-1	-0.875	-0.923	2.362	-1.888	-0.046	1.137	-0.929	-2.050	-0.002
5	A	9	ALA	0	0.007	0.000	4.054	-0.457	-0.253	0.003	-0.051	-0.157	0.000
6	A	10	GLN	0	0.006	0.007	6.493	-0.280	-0.280	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.873	-0.951	6.676	-1.693	-1.693	0.000	0.000	0.000	0.000
8	A	12	THR	0	-0.040	-0.026	7.309	0.237	0.237	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.992	1.005	9.692	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	14	ALA	0	0.003	0.003	12.074	0.009	0.009	0.000	0.000	0.000	0.000
11	A	15	GLN	0	0.023	0.017	12.240	0.071	0.071	0.000	0.000	0.000	0.000
12	A	16	ILE	0	-0.023	-0.005	13.078	0.038	0.038	0.000	0.000	0.000	0.000
13	A	17	ILE	0	0.010	-0.004	15.810	0.001	0.001	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.947	-0.959	17.125	-0.219	-0.219	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.005	-0.007	18.396	0.007	0.007	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.005	-0.012	19.920	0.020	0.020	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.778	-0.867	21.775	-0.152	-0.152	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.905	0.944	18.050	0.192	0.192	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.004	0.000	24.066	0.008	0.008	0.000	0.000	0.000	0.000
20	A	24	PHE	0	0.012	-0.009	24.303	0.009	0.009	0.000	0.000	0.000	0.000
21	A	25	TYR	0	0.041	0.033	27.470	0.004	0.004	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.914	0.967	28.873	0.060	0.060	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.778	0.876	27.638	0.018	0.018	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.005	0.035	30.784	0.006	0.006	0.000	0.000	0.000	0.000
25	A	29	VAL	0	0.030	-0.005	28.048	0.003	0.003	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.000	0.003	29.604	0.007	0.007	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.969	0.972	31.692	0.017	0.017	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.031	0.010	25.351	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	33	THR	0	-0.035	-0.019	24.765	0.010	0.010	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.115	0.038	20.254	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.027	-0.001	21.222	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.814	-0.903	21.811	0.001	0.001	0.000	0.000	0.000	0.000
33	A	37	ILE	0	-0.014	0.000	18.929	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	38	ALA	0	0.000	0.007	17.298	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.771	-0.861	17.763	0.015	0.015	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.101	-0.034	20.302	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.033	-0.024	15.555	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	42	GLY	0	-0.013	0.014	15.484	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	43	VAL	0	-0.015	-0.007	12.060	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.031	-0.015	12.322	0.047	0.047	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.883	0.879	14.414	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	46	GLY	0	-0.008	-0.017	15.976	0.004	0.004	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.019	0.022	11.600	0.040	0.040	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.005	-0.003	13.117	0.049	0.049	0.000	0.000	0.000	0.000
45	A	49	TYR	0	-0.014	-0.020	15.567	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	50	TRP	0	-0.052	-0.002	10.361	0.070	0.070	0.000	0.000	0.000	0.000
47	A	51	HIS	0	-0.070	-0.030	9.219	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	52	PHE	0	-0.022	-0.021	14.204	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	53	ASN	0	0.041	0.032	18.021	0.022	0.022	0.000	0.000	0.000	0.000
50	A	54	ASN	0	-0.015	-0.009	20.841	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.861	0.931	22.339	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.025	0.011	24.498	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.808	-0.889	20.356	0.140	0.140	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.037	-0.026	19.111	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	59	VAL	0	-0.049	-0.032	21.785	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	60	GLN	0	-0.009	-0.019	24.103	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.002	0.015	19.765	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.035	-0.026	21.850	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.009	-0.003	23.587	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.840	-0.920	23.046	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.063	-0.038	21.439	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.028	-0.015	22.882	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.016	-0.009	25.869	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	68	GLU	-1	-0.953	-0.975	19.860	-0.207	-0.207	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.040	-0.027	24.023	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	70	HIS	0	-0.026	-0.018	25.914	0.003	0.003	0.000	0.000	0.000	0.000
67	A	71	ASP	-1	-0.853	-0.899	26.267	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	72	HIS	0	0.040	0.020	28.225	0.007	0.007	0.000	0.000	0.000	0.000
69	A	73	LEU	0	0.002	-0.006	29.767	0.009	0.009	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.012	0.005	31.278	0.008	0.008	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.843	0.916	28.998	0.089	0.089	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.010	0.010	32.631	0.005	0.005	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.098	-0.067	35.192	0.008	0.008	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.867	-0.953	34.182	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.006	0.014	36.027	0.007	0.007	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.921	-0.984	37.873	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.889	-0.943	39.089	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.868	-0.920	38.311	-0.073	-0.073	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.006	0.018	40.432	0.005	0.005	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.852	-0.932	41.907	-0.057	-0.057	0.000	0.000	0.000	0.000
81	A	85	PRO	0	0.030	0.041	40.557	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	86	LEU	0	0.012	-0.019	40.840	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.047	0.029	42.247	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	88	CYS	0	-0.125	-0.059	36.818	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	89	MET	0	0.052	0.030	37.625	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.835	0.903	38.783	0.061	0.061	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.905	0.943	36.635	0.077	0.077	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.002	0.023	33.621	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.009	-0.004	35.066	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.026	0.009	37.027	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.042	-0.007	29.998	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.016	0.005	32.575	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	97	PHE	0	0.000	-0.015	33.620	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	98	ASN	0	-0.003	-0.011	34.033	0.001	0.001	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.812	-0.908	26.864	-0.147	-0.147	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.006	0.006	30.848	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.024	-0.013	32.746	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.069	-0.036	31.378	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.813	-0.893	26.029	-0.186	-0.186	0.000	0.000	0.000	0.000
100	A	104	ALA	0	-0.043	-0.026	26.954	0.011	0.011	0.000	0.000	0.000	0.000
101	A	105	ARG	1	0.882	0.946	18.073	0.254	0.254	0.000	0.000	0.000	0.000
102	A	106	THR	0	0.067	0.019	25.606	0.017	0.017	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.936	0.998	27.786	0.124	0.124	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.834	0.898	24.358	0.164	0.164	0.000	0.000	0.000	0.000
105	A	109	ILE	0	0.013	0.008	23.730	0.014	0.014	0.000	0.000	0.000	0.000
106	A	110	ASN	0	-0.016	-0.016	28.026	0.018	0.018	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.807	-0.909	31.594	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	112	ILE	0	-0.107	-0.055	26.778	0.009	0.009	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.039	-0.030	28.232	0.011	0.011	0.000	0.000	0.000	0.000
110	A	114	HIS	0	-0.051	-0.030	31.833	0.005	0.005	0.000	0.000	0.000	0.000
111	A	115	HIS	0	-0.080	-0.041	34.841	0.009	0.009	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.812	0.907	31.946	0.054	0.054	0.000	0.000	0.000	0.000
113	A	117	CYS	0	-0.029	-0.007	31.013	0.004	0.004	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.923	-0.949	32.856	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	119	PHE	0	-0.034	-0.028	34.001	0.004	0.004	0.000	0.000	0.000	0.000
116	A	120	THR	0	0.048	0.024	34.682	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.920	-0.964	36.130	0.019	0.019	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.997	-0.989	34.419	0.040	0.040	0.000	0.000	0.000	0.000
119	A	123	MET	0	-0.005	-0.007	27.814	0.004	0.004	0.000	0.000	0.000	0.000
120	A	124	CYS	0	0.023	0.000	32.823	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.868	-0.947	27.521	0.067	0.067	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.007	0.017	29.584	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.959	0.976	31.372	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.018	-0.006	32.785	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	129	GLN	0	0.056	0.027	27.867	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.901	0.960	30.434	0.013	0.013	0.000	0.000	0.000	0.000
127	A	131	GLN	0	-0.032	-0.026	33.125	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.026	0.012	31.904	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.067	0.053	30.611	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.032	-0.029	32.298	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.036	-0.025	35.782	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	136	ASP	-1	-0.902	-0.939	31.421	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	137	CYS	0	-0.024	-0.034	33.788	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	138	HIS	0	-0.052	0.002	34.978	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.956	0.977	36.542	0.014	0.014	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.051	0.034	35.774	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	141	ILE	0	-0.017	-0.008	36.678	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	142	THR	0	-0.023	-0.024	39.350	0.000	0.000	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.012	0.005	37.805	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.066	0.041	38.877	0.001	0.001	0.000	0.000	0.000	0.000
141	A	145	LEU	0	-0.036	-0.014	40.829	0.000	0.000	0.000	0.000	0.000	0.000
142	A	146	ALA	0	-0.009	-0.011	43.954	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	ASN	0	-0.065	-0.041	40.187	0.005	0.005	0.000	0.000	0.000	0.000
144	A	148	ALA	0	0.004	0.009	44.341	0.000	0.000	0.000	0.000	0.000	0.000
145	A	149	VAL	0	-0.048	-0.007	46.022	0.001	0.001	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.914	0.973	44.528	0.032	0.032	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.741	0.844	43.438	0.046	0.046	0.000	0.000	0.000	0.000
148	A	152	GLY	0	-0.028	-0.005	48.835	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	153	GLN	0	-0.040	-0.037	45.360	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	LEU	0	-0.027	-0.011	46.461	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.057	-0.024	50.511	0.001	0.001	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.057	0.024	52.623	0.000	0.000	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.927	-0.966	54.151	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	158	LEU	0	-0.045	-0.025	48.521	0.001	0.001	0.000	0.000	0.000	0.000
155	A	159	ASP	-1	-0.876	-0.933	50.649	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	160	ALA	0	0.009	-0.007	46.085	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.854	-0.933	44.630	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.870	0.921	45.975	0.017	0.017	0.000	0.000	0.000	0.000
159	A	163	ALA	0	0.006	0.000	47.668	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.072	0.035	42.350	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	165	VAL	0	0.008	0.012	42.974	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.044	-0.024	44.485	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	167	MET	0	-0.010	0.007	41.895	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	168	PHE	0	0.043	0.015	36.591	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.007	0.007	41.094	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	170	TYR	0	-0.059	-0.033	43.532	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.019	0.006	38.165	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	172	ASP	-1	-0.900	-0.940	37.990	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	173	GLY	0	-0.006	-0.016	39.682	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.038	-0.020	41.834	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	ILE	0	0.024	0.013	35.302	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.957	0.988	38.771	0.031	0.031	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.918	0.950	39.921	0.042	0.042	0.000	0.000	0.000	0.000
174	A	178	TRP	0	-0.007	0.005	35.144	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	179	LEU	0	-0.021	-0.015	34.437	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	180	LEU	0	-0.059	-0.009	38.469	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.070	-0.048	41.356	0.001	0.001	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.091	0.066	39.814	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	ASP	-1	-0.929	-0.965	41.905	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	184	SER	0	-0.146	-0.087	44.890	0.004	0.004	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.035	-0.026	43.380	0.002	0.002	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.788	-0.850	43.210	-0.073	-0.073	0.000	0.000	0.000	0.000
183	A	187	LEU	0	-0.023	-0.026	38.189	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.005	-0.008	36.870	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	189	GLY	0	0.013	-0.014	40.092	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.913	-0.963	43.366	-0.056	-0.056	0.000	0.000	0.000	0.000
187	A	191	VAL	0	0.002	0.002	38.888	0.004	0.004	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.937	-0.966	42.266	-0.070	-0.070	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.945	0.988	44.367	0.055	0.055	0.000	0.000	0.000	0.000
190	A	194	TRP	0	-0.013	0.020	43.169	0.005	0.005	0.000	0.000	0.000	0.000
191	A	195	VAL	0	0.006	-0.007	40.348	0.003	0.003	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.817	-0.911	43.480	-0.054	-0.054	0.000	0.000	0.000	0.000
193	A	197	THR	0	-0.030	-0.013	46.924	0.004	0.004	0.000	0.000	0.000	0.000
194	A	198	GLY	0	-0.016	-0.008	45.782	0.003	0.003	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.018	-0.009	43.043	0.003	0.003	0.000	0.000	0.000	0.000
196	A	200	ASP	-1	-0.895	-0.938	46.921	-0.040	-0.040	0.000	0.000	0.000	0.000
197	A	201	MET	0	-0.078	-0.031	47.299	0.003	0.003	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.022	-0.029	44.914	0.003	0.003	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.939	0.948	49.640	0.042	0.042	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.029	-0.012	51.896	0.002	0.002	0.000	0.000	0.000	0.000
201	A	205	SER	0	-0.001	0.014	53.477	0.002	0.002	0.000	0.000	0.000	0.000
202	A	206	PRO	0	-0.005	-0.017	55.355	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.027	0.026	55.860	0.001	0.001	0.000	0.000	0.000	0.000
204	A	208	LEU	0	-0.041	-0.015	50.074	0.001	0.001	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.868	0.944	53.113	0.025	0.025	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.947	0.995	52.368	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)