FMO DATABASE

FMODB ID: LN4N9

Calculation Name: 3HU5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HU5

Chain ID: A

ChEMBL ID:

UniProt ID: Q72G28

Base Structure: X-ray

Registration Date: 2023-09-23

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	190
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1919192.819524
FMO2-HF: Nuclear repulsion	1847257.380934
FMO2-HF: Total energy	-71935.43859
FMO2-MP2: Total energy	-72137.654695

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:6:ASN)

Summations of interaction energy for fragment #1(A:6:ASN)

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.
-20.953	-16.169	0.838	-2.99	-2.631	-0.02

Interaction energy analysis for fragmet #1(A:6:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.020

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	8	THR	0	-0.034	-0.020	2.470	-11.739	-7.005	0.839	-2.985	-2.588	-0.020
4	A	9	VAL	0	0.026	0.008	4.811	1.785	1.835	-0.001	-0.005	-0.043	0.000
5	A	10	ALA	0	0.009	0.004	7.657	0.312	0.312	0.000	0.000	0.000	0.000
6	A	11	LEU	0	-0.027	-0.004	11.263	0.051	0.051	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.015	0.013	14.578	0.094	0.094	0.000	0.000	0.000	0.000
8	A	13	ILE	0	-0.021	-0.006	17.955	0.032	0.032	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.000	-0.015	21.023	0.021	0.021	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.735	-0.866	23.968	-0.445	-0.445	0.000	0.000	0.000	0.000
11	A	16	MET	0	-0.042	0.016	25.445	0.039	0.039	0.000	0.000	0.000	0.000
12	A	17	GLN	0	-0.023	-0.033	27.948	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	18	ASN	0	0.019	-0.005	31.016	0.006	0.006	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.797	-0.914	34.518	-0.263	-0.263	0.000	0.000	0.000	0.000
15	A	20	PHE	0	-0.040	-0.024	31.748	0.014	0.014	0.000	0.000	0.000	0.000
16	A	21	VAL	0	-0.033	-0.018	30.377	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	22	LEU	0	0.012	0.016	33.739	0.010	0.010	0.000	0.000	0.000	0.000
18	A	23	PRO	0	0.013	-0.020	36.953	0.006	0.006	0.000	0.000	0.000	0.000
19	A	24	GLY	0	-0.018	-0.003	39.647	0.007	0.007	0.000	0.000	0.000	0.000
20	A	25	ALA	0	-0.006	0.024	38.215	0.007	0.007	0.000	0.000	0.000	0.000
21	A	26	PRO	0	0.009	-0.006	40.059	0.000	0.000	0.000	0.000	0.000	0.000
22	A	27	ALA	0	-0.025	-0.013	36.683	0.004	0.004	0.000	0.000	0.000	0.000
23	A	28	CYS	0	-0.076	-0.022	36.135	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.047	-0.013	31.949	0.006	0.006	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.770	-0.858	34.035	-0.256	-0.256	0.000	0.000	0.000	0.000
26	A	31	GLY	0	-0.008	0.003	32.334	0.005	0.005	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.001	-0.011	30.017	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	33	MET	0	-0.012	-0.005	30.069	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	34	GLY	0	-0.021	-0.007	31.466	0.004	0.004	0.000	0.000	0.000	0.000
30	A	35	THR	0	0.022	0.006	26.145	0.004	0.004	0.000	0.000	0.000	0.000
31	A	36	VAL	0	0.020	0.023	25.955	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	37	PRO	0	0.018	-0.001	25.716	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.007	0.016	21.730	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	39	ILE	0	0.006	0.000	21.523	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.027	0.017	20.937	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	41	GLY	0	-0.017	-0.004	20.868	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.003	-0.008	15.618	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.027	-0.007	16.334	-0.140	-0.140	0.000	0.000	0.000	0.000
39	A	44	ALA	0	-0.030	-0.018	17.118	-0.065	-0.065	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.780	0.875	11.243	1.120	1.120	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.011	0.000	12.506	-0.126	-0.126	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.755	0.830	12.617	0.587	0.587	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.039	-0.012	14.271	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.880	-0.929	9.129	-1.335	-1.335	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.028	0.001	8.668	-0.536	-0.536	0.000	0.000	0.000	0.000
46	A	51	TRP	0	0.028	0.003	7.641	-0.105	-0.105	0.000	0.000	0.000	0.000
47	A	52	MET	0	-0.050	-0.013	9.819	0.313	0.313	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.032	0.010	12.168	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.015	-0.016	14.696	0.083	0.083	0.000	0.000	0.000	0.000
50	A	55	HIS	1	0.835	0.911	18.312	0.745	0.745	0.000	0.000	0.000	0.000
51	A	56	VAL	0	0.022	0.013	20.687	0.035	0.035	0.000	0.000	0.000	0.000
52	A	57	VAL	0	0.004	0.001	23.324	0.024	0.024	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.776	0.835	27.109	0.379	0.379	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.039	0.006	30.553	0.005	0.005	0.000	0.000	0.000	0.000
55	A	60	HIS	0	-0.047	0.002	32.781	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.915	0.936	34.700	0.287	0.287	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.014	-0.009	38.611	0.003	0.003	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.826	-0.877	41.726	-0.212	-0.212	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.048	0.021	40.925	0.007	0.007	0.000	0.000	0.000	0.000
60	A	65	SER	0	-0.106	-0.083	40.739	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.778	-0.869	35.404	-0.296	-0.296	0.000	0.000	0.000	0.000
62	A	67	ALA	0	0.051	0.043	35.824	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.773	-0.869	33.391	-0.329	-0.329	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.999	0.992	37.502	0.196	0.196	0.000	0.000	0.000	0.000
65	A	70	SER	0	-0.053	-0.024	38.779	0.008	0.008	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.855	0.902	33.625	0.307	0.307	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.907	-0.948	40.970	-0.197	-0.197	0.000	0.000	0.000	0.000
68	A	73	HIS	0	0.008	-0.004	42.629	0.002	0.002	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.056	-0.026	40.625	0.006	0.006	0.000	0.000	0.000	0.000
70	A	75	PHE	0	-0.023	0.007	38.407	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	76	LEU	0	-0.027	-0.003	44.661	0.006	0.006	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.969	-0.983	48.253	-0.150	-0.150	0.000	0.000	0.000	0.000
73	A	78	GLY	0	-0.008	0.017	46.772	0.004	0.004	0.000	0.000	0.000	0.000
74	A	79	GLY	0	-0.004	-0.020	43.861	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.045	0.010	41.080	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.074	-0.036	35.653	0.003	0.003	0.000	0.000	0.000	0.000
77	A	82	CYS	0	-0.062	-0.026	33.228	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.007	0.019	34.884	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.015	0.002	34.772	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	85	GLY	0	-0.023	-0.008	34.726	0.015	0.015	0.000	0.000	0.000	0.000
81	A	86	THR	0	-0.044	-0.025	36.203	0.012	0.012	0.000	0.000	0.000	0.000
82	A	87	PRO	0	0.071	0.013	36.318	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.032	0.033	36.083	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.018	-0.009	33.209	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.918	-0.938	31.758	-0.315	-0.315	0.000	0.000	0.000	0.000
86	A	91	ILE	0	-0.046	-0.031	25.430	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	92	VAL	0	-0.019	-0.007	28.715	0.017	0.017	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.013	0.000	28.889	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	94	GLY	0	-0.035	-0.015	27.922	0.008	0.008	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.039	-0.023	23.419	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.817	-0.907	24.452	-0.452	-0.452	0.000	0.000	0.000	0.000
92	A	97	PRO	0	-0.036	-0.026	22.466	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	98	ALA	0	0.003	0.015	20.288	0.054	0.054	0.000	0.000	0.000	0.000
94	A	99	SER	0	-0.024	-0.030	21.519	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.019	0.010	18.869	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	101	GLU	-1	-0.747	-0.819	17.393	-0.943	-0.943	0.000	0.000	0.000	0.000
97	A	102	THR	0	-0.030	-0.011	17.866	0.065	0.065	0.000	0.000	0.000	0.000
98	A	103	VAL	0	-0.014	-0.010	19.642	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.021	-0.002	20.928	0.005	0.005	0.000	0.000	0.000	0.000
100	A	105	VAL	0	0.018	0.012	23.809	0.007	0.007	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.786	0.870	25.389	0.473	0.473	0.000	0.000	0.000	0.000
102	A	107	THR	0	0.008	0.000	28.022	0.014	0.014	0.000	0.000	0.000	0.000
103	A	108	ARG	1	0.832	0.899	29.865	0.342	0.342	0.000	0.000	0.000	0.000
104	A	109	PHE	0	0.048	-0.015	28.946	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	110	SER	0	-0.042	-0.053	24.721	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.033	-0.001	21.596	0.028	0.028	0.000	0.000	0.000	0.000
107	A	112	PHE	0	0.018	0.020	17.779	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	113	MET	0	-0.032	-0.007	23.566	0.043	0.043	0.000	0.000	0.000	0.000
109	A	114	GLY	0	-0.041	-0.020	27.133	0.028	0.028	0.000	0.000	0.000	0.000
110	A	115	THR	0	-0.036	-0.024	23.753	0.004	0.004	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.873	-0.947	22.099	-0.561	-0.561	0.000	0.000	0.000	0.000
112	A	117	CYS	0	0.010	-0.002	18.386	-0.075	-0.075	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.759	-0.848	17.626	-0.982	-0.982	0.000	0.000	0.000	0.000
114	A	119	MET	0	-0.035	-0.016	16.904	-0.069	-0.069	0.000	0.000	0.000	0.000
115	A	120	LEU	0	-0.019	-0.012	17.226	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	121	LEU	0	0.022	0.007	13.414	-0.123	-0.123	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.910	0.941	12.382	0.543	0.543	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.868	0.945	12.849	0.728	0.728	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.850	0.929	9.121	2.430	2.430	0.000	0.000	0.000	0.000
120	A	125	GLY	0	-0.005	-0.002	8.658	-0.420	-0.420	0.000	0.000	0.000	0.000
121	A	126	VAL	0	-0.058	-0.032	7.814	-0.500	-0.500	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.763	-0.844	5.504	-6.581	-6.581	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.014	-0.009	7.453	0.543	0.543	0.000	0.000	0.000	0.000
124	A	129	LEU	0	-0.026	-0.015	9.730	-0.087	-0.087	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.014	0.008	11.437	0.248	0.248	0.000	0.000	0.000	0.000
126	A	131	VAL	0	-0.018	-0.014	14.567	0.059	0.059	0.000	0.000	0.000	0.000
127	A	132	SER	0	0.011	-0.021	18.348	0.055	0.055	0.000	0.000	0.000	0.000
128	A	133	GLY	0	0.026	0.005	20.979	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	134	THR	0	0.021	-0.002	24.460	0.036	0.036	0.000	0.000	0.000	0.000
130	A	135	GLN	0	0.002	0.000	27.458	0.003	0.003	0.000	0.000	0.000	0.000
131	A	136	TYR	0	0.024	-0.029	24.451	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	137	PRO	0	-0.044	-0.018	27.974	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	138	ASN	0	-0.022	-0.001	29.969	0.012	0.012	0.000	0.000	0.000	0.000
134	A	139	CYM	-1	-0.849	-0.859	27.178	-0.445	-0.445	0.000	0.000	0.000	0.000
135	A	140	ILE	0	-0.025	0.028	23.250	-0.046	-0.046	0.000	0.000	0.000	0.000
136	A	141	ARG	1	0.857	0.892	23.671	0.310	0.310	0.000	0.000	0.000	0.000
137	A	142	GLY	0	-0.007	-0.002	24.864	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	143	THR	0	0.015	-0.006	20.257	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.001	0.003	20.043	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	145	VAL	0	-0.004	-0.013	20.508	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.810	-0.870	22.401	-0.526	-0.526	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.021	-0.015	17.040	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	148	PHE	0	-0.003	-0.008	17.019	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.053	-0.018	18.890	0.027	0.027	0.000	0.000	0.000	0.000
145	A	150	LEU	0	-0.073	-0.039	18.340	0.060	0.060	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.945	-0.960	14.964	-0.741	-0.741	0.000	0.000	0.000	0.000
147	A	152	TYR	0	-0.096	-0.052	12.143	-0.204	-0.204	0.000	0.000	0.000	0.000
148	A	153	ASP	-1	-0.825	-0.896	9.793	-1.543	-1.543	0.000	0.000	0.000	0.000
149	A	154	VAL	0	-0.034	-0.011	12.380	-0.199	-0.199	0.000	0.000	0.000	0.000
150	A	155	VAL	0	-0.034	-0.029	11.940	0.134	0.134	0.000	0.000	0.000	0.000
151	A	156	VAL	0	0.018	0.000	15.202	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	157	VAL	0	0.052	0.017	16.194	0.044	0.044	0.000	0.000	0.000	0.000
153	A	158	THR	0	-0.004	-0.009	18.795	0.047	0.047	0.000	0.000	0.000	0.000
154	A	159	ASP	-1	-0.834	-0.912	21.322	-0.496	-0.496	0.000	0.000	0.000	0.000
155	A	160	ALA	0	0.007	0.008	20.919	0.029	0.029	0.000	0.000	0.000	0.000
156	A	161	CYS	0	-0.048	-0.002	21.956	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	162	SER	0	0.014	0.016	24.905	0.031	0.031	0.000	0.000	0.000	0.000
158	A	163	ALA	0	-0.018	-0.023	28.761	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	164	ARG	1	0.890	0.900	31.807	0.244	0.244	0.000	0.000	0.000	0.000
160	A	165	THR	0	-0.006	-0.002	34.741	0.012	0.012	0.000	0.000	0.000	0.000
161	A	166	PRO	0	0.054	0.025	32.534	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.092	0.056	32.190	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	168	VAL	0	-0.008	0.013	32.456	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.017	0.020	28.462	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	170	GLU	-1	-0.925	-0.974	28.505	-0.252	-0.252	0.000	0.000	0.000	0.000
166	A	171	SER	0	-0.039	-0.037	28.925	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	172	ASN	0	0.020	0.001	27.603	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	173	ILE	0	-0.002	0.007	23.644	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	174	ASN	0	-0.009	-0.015	24.456	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.796	-0.871	26.318	-0.288	-0.288	0.000	0.000	0.000	0.000
171	A	176	MET	0	-0.023	-0.012	22.205	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	177	ARG	1	0.862	0.924	21.426	0.360	0.360	0.000	0.000	0.000	0.000
173	A	178	ALA	0	-0.045	-0.016	22.451	0.006	0.006	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.072	-0.028	22.903	0.008	0.008	0.000	0.000	0.000	0.000
175	A	180	GLY	0	0.024	0.022	19.498	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	181	ILE	0	-0.007	0.010	17.769	-0.066	-0.066	0.000	0.000	0.000	0.000
177	A	182	THR	0	0.012	0.022	14.606	0.105	0.105	0.000	0.000	0.000	0.000
178	A	183	CYS	0	-0.027	-0.008	17.076	-0.063	-0.063	0.000	0.000	0.000	0.000
179	A	184	VAL	0	-0.014	-0.008	15.739	0.093	0.093	0.000	0.000	0.000	0.000
180	A	185	PRO	0	0.016	0.011	18.957	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	186	LEU	0	0.051	0.016	16.533	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	187	THR	0	-0.054	-0.038	16.719	-0.049	-0.049	0.000	0.000	0.000	0.000
183	A	188	ALA	0	0.013	0.011	16.139	0.058	0.058	0.000	0.000	0.000	0.000
184	A	189	LEU	0	0.001	0.007	12.094	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	190	ASP	-1	-0.799	-0.902	10.238	-1.215	-1.215	0.000	0.000	0.000	0.000
186	A	191	ASP	-1	-0.905	-0.948	9.595	-0.258	-0.258	0.000	0.000	0.000	0.000
187	A	192	VAL	0	-0.088	-0.048	10.982	0.081	0.081	0.000	0.000	0.000	0.000
188	A	193	LEU	0	-0.010	-0.010	6.733	-0.150	-0.150	0.000	0.000	0.000	0.000
189	A	194	ALA	0	-0.013	0.000	5.638	-0.459	-0.459	0.000	0.000	0.000	0.000
190	A	195	ARG	1	0.882	0.961	6.227	0.807	0.807	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASN)