FMO DATABASE

FMODB ID: 66MQZ

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	OptHSide
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	-2304708.501368
FMO2-HF: Nuclear repulsion	2222755.254225
FMO2-HF: Total energy	-81953.247143
FMO2-MP2: Total energy	-82191.314311

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.
-12.031	-6.529	2.06	-2.864	-4.697	-0.005

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 : 0.060 / q_NPA : 0.016

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	-0.906	-0.969	2.546	-8.071	-4.509	0.469	-1.691	-2.340	-0.002
4	A	8	GLU	-1	-0.882	-0.930	2.279	-1.736	-0.031	1.588	-1.103	-2.189	-0.003
5	A	9	ALA	0	0.003	0.001	3.991	-0.389	-0.154	0.003	-0.070	-0.168	0.000
6	A	10	GLN	0	0.016	0.018	6.410	-0.310	-0.310	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.886	-0.949	7.038	-1.654	-1.654	0.000	0.000	0.000	0.000
8	A	12	THR	0	-0.019	-0.016	7.350	0.259	0.259	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.966	0.996	9.634	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	14	ALA	0	0.024	0.014	12.033	0.018	0.018	0.000	0.000	0.000	0.000
11	A	15	GLN	0	0.034	0.027	12.377	0.078	0.078	0.000	0.000	0.000	0.000
12	A	16	ILE	0	-0.026	-0.009	12.939	0.044	0.044	0.000	0.000	0.000	0.000
13	A	17	ILE	0	0.018	0.005	15.752	0.004	0.004	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.815	-0.889	17.248	-0.237	-0.237	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.011	-0.013	18.368	0.007	0.007	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.017	-0.008	19.858	0.021	0.021	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.744	-0.840	21.715	-0.154	-0.154	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.896	0.940	17.903	0.205	0.205	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.001	-0.004	24.015	0.009	0.009	0.000	0.000	0.000	0.000
20	A	24	PHE	0	0.024	-0.008	24.094	0.009	0.009	0.000	0.000	0.000	0.000
21	A	25	TYR	0	0.020	0.030	27.413	0.004	0.004	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.904	0.952	28.857	0.066	0.066	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.762	0.854	27.757	0.018	0.018	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.006	0.030	30.751	0.007	0.007	0.000	0.000	0.000	0.000
25	A	29	VAL	0	0.033	0.002	28.010	0.003	0.003	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.015	0.025	29.544	0.008	0.008	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.896	0.932	31.641	0.017	0.017	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.034	0.010	25.285	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	33	THR	0	-0.030	-0.029	24.866	0.011	0.011	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.090	0.036	20.466	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.021	0.000	21.175	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.771	-0.862	21.781	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	37	ILE	0	-0.008	0.004	18.880	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.003	0.005	17.340	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.769	-0.860	17.737	0.024	0.024	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.092	-0.026	20.281	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.048	-0.030	15.514	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	42	GLY	0	-0.013	0.012	15.471	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	43	VAL	0	-0.026	-0.014	11.840	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.014	-0.006	12.307	0.051	0.051	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.883	0.879	14.409	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	46	GLY	0	-0.014	-0.016	15.961	0.002	0.002	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.017	0.016	11.401	0.039	0.039	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.002	0.004	13.081	0.046	0.046	0.000	0.000	0.000	0.000
45	A	49	TYR	0	-0.022	-0.024	15.516	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	50	TRP	0	-0.054	-0.007	10.111	0.097	0.097	0.000	0.000	0.000	0.000
47	A	51	HIS	0	-0.041	-0.019	9.270	-0.066	-0.066	0.000	0.000	0.000	0.000
48	A	52	PHE	0	-0.020	-0.019	14.130	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	53	ASN	0	-0.036	-0.016	17.948	0.023	0.023	0.000	0.000	0.000	0.000
50	A	54	ASN	0	-0.012	-0.023	20.772	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.827	0.908	22.269	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.046	0.013	24.425	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.785	-0.873	19.783	0.147	0.147	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.043	-0.027	18.769	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	59	VAL	0	-0.043	-0.030	21.708	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	60	GLN	0	-0.013	-0.009	24.207	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.010	0.012	19.663	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.050	-0.028	21.764	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	63	LEU	0	0.002	-0.002	23.505	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.862	-0.928	23.009	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.053	-0.029	21.364	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.049	-0.020	22.979	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.021	-0.013	25.962	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	68	GLU	-1	-0.939	-0.969	19.912	-0.238	-0.238	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.040	-0.039	24.101	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	70	HIS	0	-0.039	-0.029	25.987	0.004	0.004	0.000	0.000	0.000	0.000
67	A	71	ASP	-1	-0.827	-0.888	26.364	-0.112	-0.112	0.000	0.000	0.000	0.000
68	A	72	HIS	0	0.024	0.018	28.256	0.005	0.005	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.002	-0.008	29.820	0.009	0.009	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.013	0.007	31.356	0.009	0.009	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.816	0.893	29.380	0.097	0.097	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.000	0.006	32.686	0.006	0.006	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.092	-0.062	35.241	0.008	0.008	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.847	-0.943	34.586	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.008	0.014	36.075	0.007	0.007	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.836	-0.939	37.920	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.925	-0.954	39.100	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.873	-0.924	38.305	-0.080	-0.080	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.047	-0.031	40.471	0.005	0.005	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.862	-0.948	41.959	-0.065	-0.065	0.000	0.000	0.000	0.000
81	A	85	PRO	0	0.043	0.041	40.612	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	86	LEU	0	0.020	-0.008	40.898	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.037	0.015	42.302	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	88	CYS	0	-0.116	-0.054	36.959	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	89	MET	0	0.045	0.022	37.687	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.767	0.850	38.852	0.067	0.067	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.887	0.943	36.783	0.083	0.083	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.003	0.022	33.573	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.000	-0.004	35.140	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.024	0.011	37.106	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.020	0.001	29.689	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.014	0.008	32.599	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	97	PHE	0	-0.013	-0.024	33.706	0.000	0.000	0.000	0.000	0.000	0.000
94	A	98	ASN	0	-0.038	-0.040	33.966	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.788	-0.871	27.181	-0.158	-0.158	0.000	0.000	0.000	0.000
96	A	100	LEU	0	0.000	0.020	30.935	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.002	-0.007	32.837	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.047	-0.015	31.424	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.804	-0.888	26.127	-0.200	-0.200	0.000	0.000	0.000	0.000
100	A	104	ALA	0	-0.046	-0.026	27.032	0.012	0.012	0.000	0.000	0.000	0.000
101	A	105	ARG	1	0.806	0.885	18.412	0.254	0.254	0.000	0.000	0.000	0.000
102	A	106	THR	0	0.065	0.004	25.690	0.018	0.018	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.860	0.951	27.884	0.137	0.137	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.755	0.859	22.900	0.185	0.185	0.000	0.000	0.000	0.000
105	A	109	ILE	0	0.017	0.010	23.850	0.016	0.016	0.000	0.000	0.000	0.000
106	A	110	ASN	0	-0.001	-0.006	28.096	0.019	0.019	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.782	-0.884	31.651	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	112	ILE	0	-0.102	-0.050	26.630	0.010	0.010	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.034	-0.018	28.226	0.012	0.012	0.000	0.000	0.000	0.000
110	A	114	HIS	0	-0.034	-0.027	31.756	0.006	0.006	0.000	0.000	0.000	0.000
111	A	115	HIS	0	-0.094	-0.062	34.757	0.011	0.011	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.841	0.924	31.810	0.059	0.059	0.000	0.000	0.000	0.000
113	A	117	CYS	0	-0.007	0.015	31.017	0.005	0.005	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.876	-0.925	32.785	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	119	PHE	0	-0.016	-0.012	33.906	0.003	0.003	0.000	0.000	0.000	0.000
116	A	120	THR	0	-0.007	-0.023	34.598	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.921	-0.962	36.057	0.020	0.020	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.903	-0.944	33.935	0.039	0.039	0.000	0.000	0.000	0.000
119	A	123	MET	0	-0.032	0.000	28.992	0.006	0.006	0.000	0.000	0.000	0.000
120	A	124	CYS	0	0.010	-0.005	32.752	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.838	-0.920	27.346	0.072	0.072	0.000	0.000	0.000	0.000
122	A	126	ILE	0	-0.002	0.006	29.494	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.923	0.959	31.293	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	128	GLN	0	0.000	-0.002	32.706	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	129	GLN	0	0.065	0.032	27.608	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.880	0.933	30.867	0.017	0.017	0.000	0.000	0.000	0.000
127	A	131	GLN	0	-0.019	-0.020	33.038	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.014	0.008	31.586	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.071	0.050	30.452	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.041	-0.032	32.207	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.035	-0.025	35.692	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	136	ASP	-1	-0.903	-0.940	31.465	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	137	CYS	0	-0.034	-0.031	33.879	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	138	HIS	0	-0.069	-0.029	35.066	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.890	0.939	36.913	0.018	0.018	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.056	0.041	35.856	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	141	ILE	0	-0.010	-0.013	36.753	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	142	THR	0	-0.046	-0.032	39.428	0.001	0.001	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.013	-0.003	38.000	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.071	0.045	38.896	0.001	0.001	0.000	0.000	0.000	0.000
141	A	145	LEU	0	-0.030	-0.015	40.895	0.000	0.000	0.000	0.000	0.000	0.000
142	A	146	ALA	0	-0.006	-0.011	44.027	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	ASN	0	-0.017	-0.006	40.301	0.006	0.006	0.000	0.000	0.000	0.000
144	A	148	ALA	0	0.003	0.008	44.398	0.000	0.000	0.000	0.000	0.000	0.000
145	A	149	VAL	0	-0.055	-0.011	46.081	0.001	0.001	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.850	0.937	44.146	0.037	0.037	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.760	0.878	43.965	0.050	0.050	0.000	0.000	0.000	0.000
148	A	152	GLY	0	-0.030	-0.006	48.884	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	153	GLN	0	-0.030	-0.025	45.570	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	LEU	0	-0.035	-0.009	46.398	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.042	-0.019	50.576	0.001	0.001	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.066	0.030	52.690	0.000	0.000	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.893	-0.959	54.217	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	158	LEU	0	-0.029	-0.010	48.816	0.001	0.001	0.000	0.000	0.000	0.000
155	A	159	ASP	-1	-0.815	-0.889	50.572	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	160	ALA	0	0.026	0.004	46.197	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.760	-0.866	44.296	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.815	0.877	46.062	0.019	0.019	0.000	0.000	0.000	0.000
159	A	163	ALA	0	-0.011	-0.006	47.694	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.078	0.040	42.380	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	165	VAL	0	0.017	0.015	43.063	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.044	-0.025	44.579	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	MET	0	-0.016	0.011	41.895	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	168	PHE	0	0.042	0.013	36.444	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.006	0.006	41.190	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	170	TYR	0	-0.073	-0.044	43.630	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.023	0.005	38.289	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	172	ASP	-1	-0.897	-0.931	37.844	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	173	GLY	0	-0.009	-0.019	39.782	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.046	-0.024	41.953	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	ILE	0	0.022	0.012	35.534	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.926	0.974	38.525	0.036	0.036	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.921	0.947	39.992	0.046	0.046	0.000	0.000	0.000	0.000
174	A	178	TRP	0	-0.003	0.003	35.404	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	179	LEU	0	-0.017	-0.013	34.596	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	180	LEU	0	-0.062	-0.009	38.540	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.070	-0.049	41.430	0.002	0.002	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.099	0.064	39.672	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	ASP	-1	-0.932	-0.963	41.968	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	184	SER	0	-0.128	-0.072	44.950	0.004	0.004	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.042	-0.031	43.413	0.002	0.002	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.806	-0.878	43.271	-0.080	-0.080	0.000	0.000	0.000	0.000
183	A	187	LEU	0	-0.018	-0.024	38.299	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	LEU	0	0.017	-0.002	37.130	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	189	GLY	0	0.014	0.006	40.172	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.806	-0.892	43.442	-0.059	-0.059	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.013	0.012	38.889	0.004	0.004	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.830	-0.905	42.169	-0.078	-0.078	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.854	0.914	44.439	0.062	0.062	0.000	0.000	0.000	0.000
190	A	194	TRP	0	-0.043	0.011	43.216	0.006	0.006	0.000	0.000	0.000	0.000
191	A	195	VAL	0	0.022	0.005	40.509	0.003	0.003	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.793	-0.887	43.558	-0.059	-0.059	0.000	0.000	0.000	0.000
193	A	197	THR	0	-0.068	-0.042	46.999	0.004	0.004	0.000	0.000	0.000	0.000
194	A	198	GLY	0	-0.010	-0.003	45.864	0.003	0.003	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.025	-0.001	43.165	0.003	0.003	0.000	0.000	0.000	0.000
196	A	200	ASP	-1	-0.839	-0.902	46.997	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	201	MET	0	-0.067	-0.020	47.809	0.004	0.004	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.009	-0.022	45.055	0.003	0.003	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.866	0.898	49.719	0.046	0.046	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.024	-0.011	51.969	0.002	0.002	0.000	0.000	0.000	0.000
201	A	205	SER	0	-0.004	0.014	53.578	0.002	0.002	0.000	0.000	0.000	0.000
202	A	206	PRO	0	0.002	-0.018	55.437	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.020	0.020	55.975	0.001	0.001	0.000	0.000	0.000	0.000
204	A	208	LEU	0	-0.013	0.005	50.153	0.001	0.001	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.876	0.948	53.194	0.028	0.028	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.846	0.945	53.062	0.023	0.023	0.000	0.000	0.000	0.000

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