FMO DATABASE

FMODB ID: 94342

Calculation Name: 4DEZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DEZ

Chain ID: A

ChEMBL ID:

UniProt ID: A0QR77

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2608701.201552
FMO2-HF: Nuclear repulsion	2519570.045392
FMO2-HF: Total energy	-89131.15616
FMO2-MP2: Total energy	-89390.357109

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:THR)

Summations of interaction energy for fragment #1(A:2: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.
-37.918	-46.893	41.565	-16.908	-15.682	-0.122

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.062

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	TRP	0	-0.003	0.006	2.544	-2.649	1.266	3.381	-2.033	-5.263	-0.008
4	A	5	VAL	0	-0.033	-0.024	4.464	0.394	0.428	-0.001	-0.010	-0.023	0.000
5	A	6	LEU	0	-0.018	-0.006	7.950	0.036	0.036	0.000	0.000	0.000	0.000
6	A	7	HIS	0	-0.041	-0.012	10.699	0.064	0.064	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.014	0.010	14.388	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.771	-0.890	17.379	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.029	0.009	20.743	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.804	-0.875	23.951	-0.146	-0.146	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.012	-0.002	26.208	0.010	0.010	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.069	0.040	27.535	0.005	0.005	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.055	0.027	29.394	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.012	-0.001	33.039	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.026	-0.031	29.623	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.022	0.025	31.580	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.804	-0.869	33.921	-0.064	-0.064	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.040	-0.020	34.404	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.828	0.915	30.940	0.121	0.121	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.777	0.864	36.792	0.065	0.065	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.825	0.903	39.794	0.060	0.060	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.026	-0.007	39.674	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.852	-0.911	40.755	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.008	-0.001	40.453	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.884	0.946	35.684	0.094	0.094	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.032	0.028	37.207	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.049	-0.025	38.307	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.001	-0.007	39.068	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.015	0.021	37.852	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.052	-0.030	38.133	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.051	0.043	36.382	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.021	0.004	38.717	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.016	-0.005	40.826	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.001	-0.004	40.361	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.006	0.011	38.649	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.818	-0.902	35.299	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.001	0.018	38.190	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.058	-0.041	41.550	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.752	-0.872	43.511	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.076	-0.039	45.634	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.855	0.915	46.457	0.011	0.011	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.879	0.937	44.044	0.029	0.029	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.024	-0.017	39.455	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.005	-0.001	36.767	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.017	-0.012	35.797	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	CYS	0	0.014	0.002	32.767	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.023	0.017	34.737	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.028	-0.012	33.666	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.043	-0.008	26.529	0.008	0.008	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.789	-0.872	33.227	-0.067	-0.067	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.001	-0.006	36.760	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.802	0.896	29.521	0.066	0.066	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.894	-0.923	34.945	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.032	-0.013	37.187	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.010	-0.009	37.593	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.067	-0.035	38.557	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	HIS	0	0.040	-0.001	32.894	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.044	0.015	33.210	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.015	0.012	35.249	0.004	0.004	0.000	0.000	0.000	0.000
60	A	61	MET	0	-0.059	-0.003	37.416	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.025	-0.005	40.415	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.055	0.039	41.948	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.949	0.967	44.671	0.014	0.014	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.063	-0.026	44.259	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.054	0.026	41.941	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.028	0.012	43.436	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.882	0.938	46.621	0.012	0.012	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.837	0.920	39.950	0.017	0.017	0.000	0.000	0.000	0.000
69	A	70	CYS	0	-0.012	0.005	42.521	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.009	-0.008	44.661	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.917	-0.954	46.125	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.007	0.007	42.582	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.023	-0.008	43.092	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.032	-0.030	42.452	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.004	-0.001	40.115	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.035	-0.028	41.961	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.007	-0.001	38.687	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.852	-0.920	38.769	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.008	-0.011	36.419	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.058	0.045	35.751	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.026	0.020	36.205	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.064	-0.063	32.563	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.831	-0.906	31.424	-0.075	-0.075	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.958	-0.969	31.379	-0.103	-0.103	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.020	-0.017	30.577	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.055	-0.035	26.857	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.929	-0.972	26.676	-0.107	-0.107	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.014	0.001	27.280	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.007	-0.007	22.900	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.010	-0.006	22.232	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.016	0.003	22.530	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.009	0.001	22.867	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.020	-0.012	17.810	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.838	0.923	18.065	0.133	0.133	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.908	-0.958	19.180	-0.242	-0.242	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.087	-0.032	15.982	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.038	-0.014	15.438	-0.080	-0.080	0.000	0.000	0.000	0.000
98	A	99	HIS	0	-0.016	-0.009	9.661	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.030	-0.019	11.977	0.079	0.079	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.037	0.027	13.920	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.767	-0.859	16.510	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.022	-0.007	18.493	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.080	-0.053	19.672	0.033	0.033	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.006	0.001	23.152	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	TRP	0	-0.015	-0.035	26.289	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.870	-0.941	24.821	-0.105	-0.105	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.812	-0.883	20.375	-0.100	-0.100	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.017	0.002	18.205	0.009	0.009	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.038	-0.011	14.116	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.021	0.004	10.893	0.026	0.026	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.010	0.007	9.129	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.014	-0.005	7.392	0.155	0.155	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.816	-0.882	4.315	0.305	0.517	-0.001	-0.064	-0.146	0.000
114	A	115	LEU	0	-0.029	-0.013	3.141	0.903	1.831	0.009	-0.298	-0.640	0.000
115	A	116	PRO	0	0.001	-0.005	1.883	-8.337	-11.121	8.282	-3.027	-2.470	-0.032
116	A	117	ASP	-1	-0.843	-0.904	1.646	-29.036	-40.431	29.867	-11.631	-6.842	-0.082
117	A	118	GLU	-1	-0.980	-0.967	3.238	0.884	0.999	0.028	0.155	-0.298	0.000
118	A	119	SER	0	-0.051	-0.034	5.657	0.476	0.476	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.828	-0.919	5.741	-1.287	-1.287	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.004	-0.010	5.390	0.091	0.091	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.007	-0.009	8.284	0.201	0.201	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.774	-0.857	11.510	-0.868	-0.868	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.048	-0.025	9.397	0.095	0.095	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.030	0.014	12.229	0.124	0.124	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.920	-0.967	13.946	-0.390	-0.390	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.794	0.887	12.189	0.968	0.968	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.020	0.015	13.562	0.062	0.062	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.842	0.913	17.513	0.320	0.320	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.066	-0.037	19.944	0.049	0.049	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.002	0.003	20.608	0.031	0.031	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.031	0.016	21.052	0.030	0.030	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.012	0.015	23.540	0.027	0.027	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.062	-0.033	25.513	0.021	0.021	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.917	-0.948	26.201	-0.183	-0.183	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.069	-0.050	26.499	0.021	0.021	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.026	0.011	29.040	0.016	0.016	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.067	-0.027	26.870	0.012	0.012	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.017	-0.036	24.882	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	140	CYS	0	-0.022	-0.003	21.011	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	SER	0	0.026	0.009	19.913	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.007	-0.015	13.502	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.032	0.027	13.757	0.014	0.014	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.008	-0.007	7.647	-0.061	-0.061	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.029	-0.035	7.979	0.189	0.189	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.758	-0.859	5.833	0.143	0.143	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.046	-0.039	6.850	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.879	0.927	10.463	-0.052	-0.052	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.014	-0.009	13.510	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.730	0.832	9.533	-0.503	-0.503	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.020	0.009	10.939	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.837	0.928	12.583	0.065	0.065	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.045	-0.032	16.265	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.039	-0.012	13.312	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.022	-0.038	15.314	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.037	-0.009	17.288	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	PHE	0	-0.080	-0.049	17.643	0.014	0.014	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.025	0.012	17.088	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.757	0.915	19.178	0.124	0.124	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.061	-0.036	22.726	0.012	0.012	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.012	-0.026	23.301	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.032	0.032	20.388	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.001	-0.017	14.063	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.026	-0.008	14.873	0.041	0.041	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.051	0.020	8.753	-0.046	-0.046	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.046	-0.002	10.789	0.082	0.082	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.055	0.045	6.365	0.028	0.028	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.786	-0.887	8.970	0.642	0.642	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.059	-0.016	10.186	-0.079	-0.079	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.022	-0.031	11.898	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	171	TRP	0	0.047	0.031	13.277	-0.060	-0.060	0.000	0.000	0.000	0.000
171	A	172	MET	0	0.026	0.010	14.910	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.012	-0.010	17.426	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.019	0.032	16.559	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.017	0.006	18.035	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.032	0.015	20.591	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.914	-0.958	22.715	0.093	0.093	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.832	0.911	21.811	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.029	0.020	26.063	0.011	0.011	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.026	-0.010	25.105	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.893	-0.933	24.790	0.048	0.048	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.031	-0.002	22.983	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.027	0.002	19.712	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	TRP	0	0.057	0.021	18.778	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.041	0.013	19.892	0.013	0.013	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.064	-0.021	22.532	0.007	0.007	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.075	0.031	25.468	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	188	PRO	0	0.019	-0.009	28.592	0.006	0.006	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.919	0.959	32.065	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.026	0.016	28.505	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.027	-0.009	28.652	0.004	0.004	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.918	0.966	31.190	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.875	0.939	33.923	-0.075	-0.075	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.021	0.013	28.109	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.052	0.032	32.545	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.083	-0.040	34.694	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.096	-0.046	33.013	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.001	0.008	35.173	0.005	0.005	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.035	-0.009	28.845	0.004	0.004	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.029	-0.032	31.060	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.020	-0.017	26.857	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.001	0.002	20.637	0.008	0.008	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.057	0.015	23.254	0.020	0.020	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.834	-0.900	24.241	0.117	0.117	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.027	-0.009	24.227	0.006	0.006	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.022	-0.003	20.803	0.012	0.012	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.048	-0.028	22.454	0.027	0.027	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.033	-0.020	25.127	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.814	-0.879	26.882	0.165	0.165	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.043	0.002	25.888	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.049	-0.017	28.325	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.044	0.040	31.532	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.024	0.018	26.366	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.059	-0.056	28.590	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.077	-0.049	30.889	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.002	0.022	32.788	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.037	-0.036	30.199	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.046	0.045	31.642	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.007	-0.022	29.775	0.007	0.007	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.044	0.022	26.201	0.009	0.009	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.017	-0.005	25.297	0.013	0.013	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.019	0.009	25.894	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0.005	-0.007	22.945	0.007	0.007	0.000	0.000	0.000	0.000
223	A	224	TRP	0	0.021	0.018	17.826	0.027	0.027	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.008	-0.007	21.240	0.003	0.003	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.012	-0.001	21.886	0.006	0.006	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.021	-0.012	16.383	0.022	0.022	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.033	0.023	17.286	0.016	0.016	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.005	-0.003	18.339	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.852	0.921	16.380	-0.286	-0.286	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.012	0.021	14.578	0.043	0.043	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.022	0.006	13.057	0.021	0.021	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.004	-0.018	13.751	-0.058	-0.058	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.886	-0.935	13.840	0.193	0.193	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.009	-0.018	9.895	-0.083	-0.083	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.875	-0.917	10.458	0.104	0.104	0.000	0.000	0.000	0.000
236	A	237	VAL	0	-0.018	-0.021	11.863	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.086	-0.039	14.491	0.006	0.006	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.015	0.007	16.575	-0.005	-0.005	0.000	0.000	0.000	0.000

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