FMO DATABASE

FMODB ID: ZY38N

Calculation Name: 4HUD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HUD

Chain ID: A

ChEMBL ID:

UniProt ID: P11112

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	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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2649488.393574
FMO2-HF: Nuclear repulsion	2560872.560924
FMO2-HF: Total energy	-88615.83265
FMO2-MP2: Total energy	-88873.835804

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:3:GLY)

Summations of interaction energy for fragment #1(A:3:GLY)

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.
2.094	3.158	-0.012	-0.541	-0.511	0

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.011

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].
3	A	5	PHE	0	-0.028	0.008	3.863	1.744	2.808	-0.012	-0.541	-0.511
4	A	6	TYR	0	-0.015	-0.032	6.268	-0.474	-0.474	0.000	0.000	0.000
5	A	7	ASN	0	-0.002	-0.019	7.847	-0.266	-0.266	0.000	0.000	0.000
6	A	8	SER	0	-0.041	-0.009	10.386	-0.056	-0.056	0.000	0.000	0.000
7	A	9	SER	0	0.058	0.007	12.067	-0.041	-0.041	0.000	0.000	0.000
8	A	10	PHE	0	0.025	0.012	14.250	-0.013	-0.013	0.000	0.000	0.000
9	A	11	ARG	1	0.905	0.967	7.192	0.938	0.938	0.000	0.000	0.000
10	A	12	ARG	1	0.858	0.944	12.433	-0.041	-0.041	0.000	0.000	0.000
11	A	13	TYR	0	0.002	-0.028	14.817	-0.002	-0.002	0.000	0.000	0.000
12	A	14	ALA	0	0.002	0.010	14.452	0.005	0.005	0.000	0.000	0.000
13	A	15	THR	0	0.001	-0.022	12.905	-0.030	-0.030	0.000	0.000	0.000
14	A	16	LEU	0	-0.014	0.001	15.276	0.016	0.016	0.000	0.000	0.000
15	A	17	MET	0	-0.020	-0.015	18.725	0.016	0.016	0.000	0.000	0.000
16	A	18	GLY	0	0.020	0.009	17.770	0.005	0.005	0.000	0.000	0.000
17	A	19	ASP	-1	-0.762	-0.868	17.738	-0.124	-0.124	0.000	0.000	0.000
18	A	20	LEU	0	-0.052	-0.018	19.543	0.016	0.016	0.000	0.000	0.000
19	A	21	PHE	0	0.008	-0.016	22.082	0.013	0.013	0.000	0.000	0.000
20	A	22	SER	0	-0.053	-0.022	18.630	0.009	0.009	0.000	0.000	0.000
21	A	23	ASN	0	-0.063	-0.029	21.469	-0.001	-0.001	0.000	0.000	0.000
22	A	24	ILE	0	0.038	0.041	24.427	0.013	0.013	0.000	0.000	0.000
23	A	25	GLN	0	-0.028	-0.023	26.869	-0.010	-0.010	0.000	0.000	0.000
24	A	26	ILE	0	0.016	0.035	29.590	0.003	0.003	0.000	0.000	0.000
25	A	27	LYS	1	0.781	0.880	32.696	0.052	0.052	0.000	0.000	0.000
26	A	28	ARG	1	0.817	0.885	33.379	0.086	0.086	0.000	0.000	0.000
27	A	29	GLN	0	0.024	-0.002	36.767	0.002	0.002	0.000	0.000	0.000
28	A	30	LEU	0	-0.034	-0.017	36.905	-0.002	-0.002	0.000	0.000	0.000
29	A	31	GLU	-1	-0.947	-0.969	41.280	-0.040	-0.040	0.000	0.000	0.000
30	A	32	SER	0	0.019	0.008	40.670	0.001	0.001	0.000	0.000	0.000
31	A	33	GLY	0	-0.019	-0.006	41.845	0.001	0.001	0.000	0.000	0.000
32	A	34	ASP	-1	-0.808	-0.903	38.341	-0.055	-0.055	0.000	0.000	0.000
33	A	35	LYS	1	0.918	0.972	32.919	0.074	0.074	0.000	0.000	0.000
34	A	36	PHE	0	0.019	0.009	32.191	0.000	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.058	-0.024	28.749	-0.001	-0.001	0.000	0.000	0.000
36	A	38	ARG	1	0.949	0.965	24.328	0.113	0.113	0.000	0.000	0.000
37	A	39	VAL	0	0.016	0.014	25.558	-0.003	-0.003	0.000	0.000	0.000
38	A	40	PRO	0	-0.011	0.019	21.043	-0.007	-0.007	0.000	0.000	0.000
39	A	41	ILE	0	0.038	0.016	18.500	0.007	0.007	0.000	0.000	0.000
40	A	42	THR	0	-0.015	-0.019	16.738	-0.022	-0.022	0.000	0.000	0.000
41	A	43	TYR	0	0.026	0.004	13.584	0.046	0.046	0.000	0.000	0.000
42	A	44	ALA	0	-0.013	-0.010	14.482	-0.070	-0.070	0.000	0.000	0.000
43	A	45	SER	0	0.020	0.024	16.724	0.048	0.048	0.000	0.000	0.000
44	A	46	LYS	1	0.835	0.887	19.110	0.128	0.128	0.000	0.000	0.000
45	A	47	GLU	-1	-0.862	-0.931	22.445	-0.139	-0.139	0.000	0.000	0.000
46	A	48	HIS	0	-0.046	-0.029	14.990	0.043	0.043	0.000	0.000	0.000
47	A	49	PHE	0	0.026	0.009	19.624	0.003	0.003	0.000	0.000	0.000
48	A	50	MET	0	0.012	0.013	20.753	0.011	0.011	0.000	0.000	0.000
49	A	51	MET	0	-0.052	-0.024	21.676	0.011	0.011	0.000	0.000	0.000
50	A	52	LYS	1	0.842	0.916	16.325	0.318	0.318	0.000	0.000	0.000
51	A	53	LEU	0	0.005	0.013	21.572	0.010	0.010	0.000	0.000	0.000
52	A	54	ASN	0	0.021	-0.003	24.358	0.015	0.015	0.000	0.000	0.000
53	A	55	LYS	1	0.953	0.987	21.334	0.178	0.178	0.000	0.000	0.000
54	A	56	TRP	0	-0.011	0.002	18.359	0.013	0.013	0.000	0.000	0.000
55	A	57	THR	0	-0.019	-0.009	24.942	0.009	0.009	0.000	0.000	0.000
56	A	58	SER	0	-0.056	-0.033	27.634	0.011	0.011	0.000	0.000	0.000
57	A	59	ILE	0	0.015	-0.001	29.676	-0.003	-0.003	0.000	0.000	0.000
58	A	60	ASN	0	-0.068	-0.030	28.750	0.008	0.008	0.000	0.000	0.000
59	A	61	SER	0	-0.045	-0.041	31.200	0.007	0.007	0.000	0.000	0.000
60	A	62	GLN	0	0.036	-0.007	33.613	-0.003	-0.003	0.000	0.000	0.000
61	A	63	GLU	-1	-0.852	-0.906	29.084	-0.097	-0.097	0.000	0.000	0.000
62	A	64	ASP	-1	-0.796	-0.872	28.926	-0.109	-0.109	0.000	0.000	0.000
63	A	65	VAL	0	-0.009	-0.004	31.368	-0.003	-0.003	0.000	0.000	0.000
64	A	66	ALA	0	-0.019	-0.003	33.904	0.001	0.001	0.000	0.000	0.000
65	A	67	LYS	1	0.796	0.874	26.386	0.113	0.113	0.000	0.000	0.000
66	A	68	VAL	0	0.023	0.026	29.327	-0.007	-0.007	0.000	0.000	0.000
67	A	69	GLU	-1	-0.781	-0.871	30.175	-0.090	-0.090	0.000	0.000	0.000
68	A	70	THR	0	-0.101	-0.060	27.812	-0.004	-0.004	0.000	0.000	0.000
69	A	71	ILE	0	-0.019	0.011	24.855	-0.009	-0.009	0.000	0.000	0.000
70	A	72	LEU	0	-0.069	-0.013	26.136	-0.010	-0.010	0.000	0.000	0.000
71	A	73	PRO	0	0.020	0.012	28.818	0.006	0.006	0.000	0.000	0.000
72	A	74	ARG	1	0.744	0.818	20.334	0.201	0.201	0.000	0.000	0.000
73	A	75	ILE	0	0.021	0.009	23.012	0.011	0.011	0.000	0.000	0.000
74	A	76	ASN	0	0.007	0.012	19.378	-0.047	-0.047	0.000	0.000	0.000
75	A	77	LEU	0	-0.014	0.008	18.608	0.021	0.021	0.000	0.000	0.000
76	A	78	HIS	0	-0.037	-0.032	15.249	-0.044	-0.044	0.000	0.000	0.000
77	A	79	LEU	0	-0.020	0.013	18.520	0.028	0.028	0.000	0.000	0.000
78	A	80	VAL	0	-0.042	-0.033	20.548	-0.011	-0.011	0.000	0.000	0.000
79	A	81	ASP	-1	-0.854	-0.935	23.528	-0.075	-0.075	0.000	0.000	0.000
80	A	82	PHE	0	-0.045	-0.024	20.353	-0.006	-0.006	0.000	0.000	0.000
81	A	83	SER	0	0.015	0.020	24.392	0.007	0.007	0.000	0.000	0.000
82	A	84	TYR	0	-0.019	-0.018	27.057	0.001	0.001	0.000	0.000	0.000
83	A	85	ASN	0	-0.071	-0.036	28.713	-0.001	-0.001	0.000	0.000	0.000
84	A	86	ALA	0	0.012	0.001	30.571	0.004	0.004	0.000	0.000	0.000
85	A	87	PRO	0	-0.022	0.005	33.519	-0.002	-0.002	0.000	0.000	0.000
86	A	105	VAL	0	0.018	-0.012	31.934	0.002	0.002	0.000	0.000	0.000
87	A	106	VAL	0	0.006	0.013	26.714	-0.003	-0.003	0.000	0.000	0.000
88	A	107	SER	0	0.000	-0.001	25.125	0.000	0.000	0.000	0.000	0.000
89	A	108	GLN	0	0.019	-0.002	20.998	0.008	0.008	0.000	0.000	0.000
90	A	109	TYR	0	-0.033	-0.015	20.140	0.000	0.000	0.000	0.000	0.000
91	A	110	ASN	0	-0.054	-0.028	25.261	-0.002	-0.002	0.000	0.000	0.000
92	A	111	PRO	0	-0.002	0.027	23.880	0.005	0.005	0.000	0.000	0.000
93	A	112	SER	0	0.020	0.006	25.084	-0.005	-0.005	0.000	0.000	0.000
94	A	113	PRO	0	-0.007	0.011	25.599	-0.004	-0.004	0.000	0.000	0.000
95	A	114	ILE	0	-0.023	-0.023	21.931	0.000	0.000	0.000	0.000	0.000
96	A	115	LYS	1	0.839	0.927	26.036	0.051	0.051	0.000	0.000	0.000
97	A	116	MET	0	-0.028	-0.013	21.099	-0.006	-0.006	0.000	0.000	0.000
98	A	117	ILE	0	0.021	0.019	24.071	0.001	0.001	0.000	0.000	0.000
99	A	118	TYR	0	0.034	-0.003	18.050	-0.005	-0.005	0.000	0.000	0.000
100	A	119	GLU	-1	-0.840	-0.902	23.502	-0.120	-0.120	0.000	0.000	0.000
101	A	120	LEU	0	-0.024	-0.012	23.114	-0.021	-0.021	0.000	0.000	0.000
102	A	121	SER	0	0.011	-0.004	24.504	0.010	0.010	0.000	0.000	0.000
103	A	122	ILE	0	0.001	0.001	25.372	-0.014	-0.014	0.000	0.000	0.000
104	A	123	PHE	0	0.032	0.011	24.902	0.007	0.007	0.000	0.000	0.000
105	A	124	THR	0	-0.017	-0.035	28.693	-0.002	-0.002	0.000	0.000	0.000
106	A	125	ARG	1	0.861	0.936	31.397	0.083	0.083	0.000	0.000	0.000
107	A	126	TYR	0	-0.069	-0.059	34.267	0.008	0.008	0.000	0.000	0.000
108	A	127	GLU	-1	-0.865	-0.946	36.118	-0.065	-0.065	0.000	0.000	0.000
109	A	128	ASP	-1	-0.882	-0.924	37.986	-0.063	-0.063	0.000	0.000	0.000
110	A	129	ASP	-1	-0.749	-0.880	33.231	-0.087	-0.087	0.000	0.000	0.000
111	A	130	MET	0	-0.022	-0.006	32.042	-0.006	-0.006	0.000	0.000	0.000
112	A	131	PHE	0	-0.004	-0.001	34.430	-0.001	-0.001	0.000	0.000	0.000
113	A	132	GLN	0	0.023	0.004	34.688	-0.002	-0.002	0.000	0.000	0.000
114	A	133	ILE	0	0.001	0.013	29.259	-0.001	-0.001	0.000	0.000	0.000
115	A	134	VAL	0	0.002	0.000	31.602	-0.001	-0.001	0.000	0.000	0.000
116	A	135	GLU	-1	-0.946	-0.971	33.427	-0.056	-0.056	0.000	0.000	0.000
117	A	136	GLN	0	-0.093	-0.069	30.744	0.001	0.001	0.000	0.000	0.000
118	A	137	ILE	0	-0.015	-0.005	28.252	-0.003	-0.003	0.000	0.000	0.000
119	A	138	LEU	0	-0.002	-0.009	31.241	0.003	0.003	0.000	0.000	0.000
120	A	139	PRO	0	0.012	0.006	34.310	0.003	0.003	0.000	0.000	0.000
121	A	140	TYR	0	-0.058	-0.025	31.745	0.005	0.005	0.000	0.000	0.000
122	A	141	PHE	0	-0.027	-0.015	27.868	0.001	0.001	0.000	0.000	0.000
123	A	142	GLN	0	-0.050	-0.015	34.013	0.004	0.004	0.000	0.000	0.000
124	A	143	PRO	0	-0.032	-0.018	36.108	0.004	0.004	0.000	0.000	0.000
125	A	144	HIS	0	0.008	-0.007	32.981	-0.005	-0.005	0.000	0.000	0.000
126	A	145	PHE	0	0.093	0.061	26.848	0.002	0.002	0.000	0.000	0.000
127	A	146	ASN	0	-0.033	-0.017	30.105	-0.001	-0.001	0.000	0.000	0.000
128	A	147	THR	0	0.010	-0.016	24.777	0.001	0.001	0.000	0.000	0.000
129	A	148	THR	0	-0.037	-0.019	26.821	0.001	0.001	0.000	0.000	0.000
130	A	149	MET	0	-0.006	0.007	19.770	-0.006	-0.006	0.000	0.000	0.000
131	A	150	TYR	0	-0.014	-0.023	22.318	0.010	0.010	0.000	0.000	0.000
132	A	151	GLU	-1	-0.732	-0.834	18.908	0.026	0.026	0.000	0.000	0.000
133	A	152	GLN	0	-0.054	-0.045	19.443	0.001	0.001	0.000	0.000	0.000
134	A	153	PHE	0	0.068	0.032	17.348	0.012	0.012	0.000	0.000	0.000
135	A	154	GLY	0	0.085	0.033	17.734	-0.015	-0.015	0.000	0.000	0.000
136	A	155	ASN	0	-0.065	-0.027	19.145	-0.009	-0.009	0.000	0.000	0.000
137	A	156	ASP	-1	-0.873	-0.916	22.392	0.117	0.117	0.000	0.000	0.000
138	A	157	ILE	0	-0.002	-0.008	24.516	-0.007	-0.007	0.000	0.000	0.000
139	A	158	PRO	0	-0.012	-0.009	23.444	0.003	0.003	0.000	0.000	0.000
140	A	159	PHE	0	0.024	0.015	22.095	-0.012	-0.012	0.000	0.000	0.000
141	A	160	LYS	1	0.841	0.915	24.063	-0.003	-0.003	0.000	0.000	0.000
142	A	161	ARG	1	0.793	0.893	22.237	-0.029	-0.029	0.000	0.000	0.000
143	A	162	ASP	-1	-0.784	-0.871	25.515	-0.015	-0.015	0.000	0.000	0.000
144	A	163	ILE	0	-0.007	0.017	23.334	0.000	0.000	0.000	0.000	0.000
145	A	164	LYS	1	0.834	0.913	26.744	0.038	0.038	0.000	0.000	0.000
146	A	165	ILE	0	0.016	0.014	24.522	-0.003	-0.003	0.000	0.000	0.000
147	A	166	VAL	0	-0.002	-0.018	28.305	0.005	0.005	0.000	0.000	0.000
148	A	167	LEU	0	0.006	0.019	30.416	-0.006	-0.006	0.000	0.000	0.000
149	A	168	MET	0	-0.039	-0.015	31.096	0.007	0.007	0.000	0.000	0.000
150	A	169	SER	0	-0.027	-0.014	32.852	0.003	0.003	0.000	0.000	0.000
151	A	170	ALA	0	0.033	0.014	32.834	-0.005	-0.005	0.000	0.000	0.000
152	A	171	ALA	0	-0.027	-0.001	32.739	0.005	0.005	0.000	0.000	0.000
153	A	172	ILE	0	-0.007	-0.009	33.756	-0.005	-0.005	0.000	0.000	0.000
154	A	173	ASP	-1	-0.859	-0.921	34.051	-0.078	-0.078	0.000	0.000	0.000
155	A	174	GLU	-1	-0.841	-0.921	35.297	-0.074	-0.074	0.000	0.000	0.000
156	A	175	ALA	0	0.007	0.020	32.917	0.002	0.002	0.000	0.000	0.000
157	A	176	ILE	0	0.013	0.001	34.934	-0.002	-0.002	0.000	0.000	0.000
158	A	177	ASP	-1	-0.850	-0.923	37.327	-0.074	-0.074	0.000	0.000	0.000
159	A	178	GLY	0	0.039	0.017	39.119	0.000	0.000	0.000	0.000	0.000
160	A	179	ASP	-1	-0.860	-0.917	42.170	-0.056	-0.056	0.000	0.000	0.000
161	A	180	ASN	0	-0.090	-0.045	44.334	0.001	0.001	0.000	0.000	0.000
162	A	181	LEU	0	-0.073	-0.034	40.462	0.002	0.002	0.000	0.000	0.000
163	A	182	SER	0	-0.034	-0.035	37.018	-0.001	-0.001	0.000	0.000	0.000
164	A	183	ARG	1	0.772	0.890	37.178	0.068	0.068	0.000	0.000	0.000
165	A	184	ARG	1	0.838	0.914	33.649	0.090	0.090	0.000	0.000	0.000
166	A	185	ARG	1	0.889	0.926	29.052	0.118	0.118	0.000	0.000	0.000
167	A	186	ILE	0	0.014	0.028	33.976	0.000	0.000	0.000	0.000	0.000
168	A	187	GLU	-1	-0.808	-0.872	28.954	-0.129	-0.129	0.000	0.000	0.000
169	A	188	TRP	0	0.033	0.010	31.174	0.008	0.008	0.000	0.000	0.000
170	A	189	SER	0	0.004	-0.019	28.646	-0.013	-0.013	0.000	0.000	0.000
171	A	190	LEU	0	-0.041	-0.017	28.740	0.010	0.010	0.000	0.000	0.000
172	A	191	THR	0	-0.006	-0.003	27.996	-0.013	-0.013	0.000	0.000	0.000
173	A	192	PHE	0	0.025	-0.012	25.977	0.008	0.008	0.000	0.000	0.000
174	A	193	GLU	-1	-0.793	-0.883	26.399	-0.063	-0.063	0.000	0.000	0.000
175	A	194	VAL	0	0.012	0.004	22.509	0.007	0.007	0.000	0.000	0.000
176	A	195	ASN	0	-0.077	-0.049	25.656	0.006	0.006	0.000	0.000	0.000
177	A	196	GLY	0	0.055	0.009	23.920	0.000	0.000	0.000	0.000	0.000
178	A	197	TRP	0	-0.052	-0.028	23.006	0.008	0.008	0.000	0.000	0.000
179	A	198	MET	0	0.016	0.022	18.309	0.002	0.002	0.000	0.000	0.000
180	A	199	TYR	0	-0.031	-0.059	18.029	0.007	0.007	0.000	0.000	0.000
181	A	200	PRO	0	-0.010	-0.004	18.977	-0.009	-0.009	0.000	0.000	0.000
182	A	201	PRO	0	-0.008	-0.006	13.659	-0.002	-0.002	0.000	0.000	0.000
183	A	202	VAL	0	0.039	0.032	14.914	-0.003	-0.003	0.000	0.000	0.000
184	A	203	ASP	-1	-0.847	-0.924	11.671	0.824	0.824	0.000	0.000	0.000
185	A	204	ASP	-1	-0.746	-0.876	7.485	1.308	1.308	0.000	0.000	0.000
186	A	205	ALA	0	-0.071	-0.042	10.561	-0.047	-0.047	0.000	0.000	0.000
187	A	206	GLU	-1	-0.999	-0.993	12.360	0.189	0.189	0.000	0.000	0.000
188	A	207	GLY	0	-0.008	-0.008	13.792	-0.069	-0.069	0.000	0.000	0.000
189	A	208	LEU	0	-0.052	-0.005	8.708	-0.014	-0.014	0.000	0.000	0.000
190	A	209	ILE	0	-0.053	-0.020	12.542	-0.065	-0.065	0.000	0.000	0.000
191	A	210	ARG	1	0.890	0.946	14.542	-0.160	-0.160	0.000	0.000	0.000
192	A	211	THR	0	0.006	-0.007	15.538	-0.007	-0.007	0.000	0.000	0.000
193	A	212	THR	0	-0.036	-0.005	17.818	-0.013	-0.013	0.000	0.000	0.000
194	A	213	TYR	0	-0.043	-0.050	20.189	0.006	0.006	0.000	0.000	0.000
195	A	214	THR	0	0.013	0.024	23.346	0.002	0.002	0.000	0.000	0.000
196	A	215	ASP	-1	-0.733	-0.870	26.117	-0.063	-0.063	0.000	0.000	0.000
197	A	216	PHE	0	0.003	-0.002	26.741	0.006	0.006	0.000	0.000	0.000
198	A	217	HIS	0	-0.062	-0.016	29.763	0.005	0.005	0.000	0.000	0.000
199	A	218	ALA	0	-0.039	-0.019	30.361	0.005	0.005	0.000	0.000	0.000
200	A	219	ASN	0	-0.033	-0.007	28.445	0.009	0.009	0.000	0.000	0.000
201	A	220	THR	0	-0.050	-0.032	25.163	-0.003	-0.003	0.000	0.000	0.000
202	A	221	ARG	1	0.840	0.919	19.950	0.109	0.109	0.000	0.000	0.000
203	A	222	ASP	-1	-0.916	-0.967	18.800	-0.034	-0.034	0.000	0.000	0.000
204	A	223	LEU	0	-0.036	-0.019	15.227	-0.012	-0.012	0.000	0.000	0.000
205	A	224	PRO	0	-0.004	0.008	14.955	0.011	0.011	0.000	0.000	0.000
206	A	225	ASP	-1	-0.735	-0.863	8.281	-0.432	-0.432	0.000	0.000	0.000
207	A	226	GLY	0	0.048	0.014	10.147	-0.015	-0.015	0.000	0.000	0.000
208	A	227	GLU	-1	-0.978	-0.998	8.007	-1.075	-1.075	0.000	0.000	0.000
209	A	228	GLY	0	-0.042	-0.018	10.131	0.055	0.055	0.000	0.000	0.000
210	A	229	VAL	0	-0.074	-0.013	13.387	0.051	0.051	0.000	0.000	0.000
211	A	230	PHE	0	-0.023	-0.005	13.060	0.043	0.043	0.000	0.000	0.000
212	A	231	GLU	-1	-0.786	-0.848	14.102	-0.284	-0.284	0.000	0.000	0.000
213	A	232	SER	0	0.047	0.015	11.363	0.017	0.017	0.000	0.000	0.000
214	A	233	VAL	0	0.016	0.018	13.126	0.032	0.032	0.000	0.000	0.000
215	A	234	ASP	-1	-0.920	-0.957	11.742	-0.392	-0.392	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)