FMO DATABASE

FMODB ID: 3JRJL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1913955.213059
FMO2-HF: Nuclear repulsion	1842020.519295
FMO2-HF: Total energy	-71934.693764
FMO2-MP2: Total energy	-72137.149713

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.
-16.803	-12.74	0.079	-2.134	-2.007	-0.001

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 : -0.031 / 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	8	THR	0	-0.023	-0.002	2.887	-8.683	-4.651	0.080	-2.132	-1.980	-0.001
4	A	9	VAL	0	0.021	0.003	5.350	1.454	1.485	-0.001	-0.002	-0.027	0.000
5	A	10	ALA	0	-0.017	-0.008	8.318	0.253	0.253	0.000	0.000	0.000	0.000
6	A	11	LEU	0	-0.011	0.005	11.865	0.079	0.079	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.006	0.005	14.976	0.065	0.065	0.000	0.000	0.000	0.000
8	A	13	ILE	0	-0.030	-0.011	18.351	0.050	0.050	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.003	-0.015	21.413	0.018	0.018	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.727	-0.859	24.325	-0.421	-0.421	0.000	0.000	0.000	0.000
11	A	16	MET	0	-0.051	-0.005	25.773	0.037	0.037	0.000	0.000	0.000	0.000
12	A	17	GLN	0	-0.033	-0.038	28.288	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	18	ASN	0	0.052	0.004	31.358	0.010	0.010	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.839	-0.933	34.854	-0.252	-0.252	0.000	0.000	0.000	0.000
15	A	20	PHE	0	-0.050	-0.023	31.690	0.014	0.014	0.000	0.000	0.000	0.000
16	A	21	VAL	0	-0.020	-0.005	30.857	0.003	0.003	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.018	0.003	33.931	0.012	0.012	0.000	0.000	0.000	0.000
18	A	23	PRO	0	0.056	-0.007	37.065	0.006	0.006	0.000	0.000	0.000	0.000
19	A	24	GLY	0	-0.043	-0.013	39.621	0.004	0.004	0.000	0.000	0.000	0.000
20	A	25	ALA	0	0.006	0.023	38.660	0.006	0.006	0.000	0.000	0.000	0.000
21	A	26	PRO	0	0.003	-0.001	40.580	0.002	0.002	0.000	0.000	0.000	0.000
22	A	27	ALA	0	-0.050	-0.035	37.089	0.005	0.005	0.000	0.000	0.000	0.000
23	A	28	CYS	0	-0.049	0.008	36.262	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.030	-0.014	31.654	0.011	0.011	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.766	-0.857	34.076	-0.222	-0.222	0.000	0.000	0.000	0.000
26	A	31	GLY	0	-0.052	-0.029	32.002	0.003	0.003	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.035	0.024	29.867	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	33	MET	0	0.011	0.011	29.911	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	34	GLY	0	-0.005	-0.007	31.321	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	35	THR	0	-0.037	-0.027	25.879	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	36	VAL	0	0.014	0.015	25.910	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	37	PRO	0	0.019	0.000	25.896	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.026	0.033	21.370	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	39	ILE	0	0.007	-0.006	21.524	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.024	0.014	21.330	-0.066	-0.066	0.000	0.000	0.000	0.000
36	A	41	GLY	0	-0.008	-0.003	20.986	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.003	-0.005	15.320	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.027	-0.009	16.690	-0.126	-0.126	0.000	0.000	0.000	0.000
39	A	44	ALA	0	-0.037	-0.023	17.588	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.786	0.878	11.612	0.881	0.881	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.034	0.007	12.931	-0.133	-0.133	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.779	0.855	12.894	0.561	0.561	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.061	-0.022	14.517	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.876	-0.928	9.238	-1.323	-1.323	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.036	0.004	9.136	-0.468	-0.468	0.000	0.000	0.000	0.000
46	A	51	TRP	0	-0.009	-0.024	7.754	-0.164	-0.164	0.000	0.000	0.000	0.000
47	A	52	MET	0	-0.039	-0.006	10.422	0.295	0.295	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.037	0.018	12.689	0.003	0.003	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.030	-0.022	15.230	0.083	0.083	0.000	0.000	0.000	0.000
50	A	55	HIS	1	0.827	0.911	18.655	0.741	0.741	0.000	0.000	0.000	0.000
51	A	56	VAL	0	0.013	0.003	21.167	0.018	0.018	0.000	0.000	0.000	0.000
52	A	57	VAL	0	0.020	0.009	23.844	0.025	0.025	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.795	0.871	27.614	0.361	0.361	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.035	0.001	31.044	0.001	0.001	0.000	0.000	0.000	0.000
55	A	60	HIS	0	-0.062	-0.016	33.320	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.911	0.933	34.754	0.300	0.300	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.016	-0.008	38.866	0.005	0.005	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.828	-0.889	42.058	-0.215	-0.215	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.048	0.025	41.410	0.008	0.008	0.000	0.000	0.000	0.000
60	A	65	SER	0	-0.103	-0.068	40.906	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.788	-0.880	35.750	-0.301	-0.301	0.000	0.000	0.000	0.000
62	A	67	ALA	0	0.048	0.048	36.286	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.788	-0.881	33.771	-0.314	-0.314	0.000	0.000	0.000	0.000
64	A	69	LYS	1	1.043	1.012	37.989	0.190	0.190	0.000	0.000	0.000	0.000
65	A	70	SER	0	-0.070	-0.040	38.669	0.006	0.006	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.866	0.901	34.249	0.290	0.290	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.904	-0.932	41.464	-0.193	-0.193	0.000	0.000	0.000	0.000
68	A	73	HIS	0	-0.003	-0.008	43.231	0.001	0.001	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.045	-0.025	41.389	0.005	0.005	0.000	0.000	0.000	0.000
70	A	75	PHE	0	-0.033	-0.001	38.703	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	76	LEU	0	-0.053	-0.005	44.875	0.005	0.005	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.975	-0.965	48.660	-0.150	-0.150	0.000	0.000	0.000	0.000
73	A	78	GLY	0	-0.002	0.011	46.721	0.003	0.003	0.000	0.000	0.000	0.000
74	A	79	GLY	0	-0.002	-0.041	43.881	0.002	0.002	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.043	0.024	41.895	0.001	0.001	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.055	-0.024	35.879	0.002	0.002	0.000	0.000	0.000	0.000
77	A	82	CYS	0	-0.048	-0.027	33.916	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	83	VAL	0	0.021	0.027	35.673	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.003	-0.005	35.378	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	85	GLY	0	-0.008	0.003	35.477	0.014	0.014	0.000	0.000	0.000	0.000
81	A	86	THR	0	-0.054	-0.036	36.993	0.010	0.010	0.000	0.000	0.000	0.000
82	A	87	PRO	0	0.089	0.023	36.834	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.025	0.031	36.575	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.031	-0.016	33.943	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.922	-0.932	32.358	-0.314	-0.314	0.000	0.000	0.000	0.000
86	A	91	ILE	0	-0.060	-0.035	25.760	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	92	VAL	0	0.012	0.004	29.120	0.017	0.017	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.019	0.010	29.423	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	94	GLY	0	-0.065	-0.026	28.692	0.010	0.010	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.046	-0.033	23.936	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.834	-0.910	25.117	-0.433	-0.433	0.000	0.000	0.000	0.000
92	A	97	PRO	0	-0.030	-0.029	22.890	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	98	ALA	0	-0.010	0.010	20.777	0.054	0.054	0.000	0.000	0.000	0.000
94	A	99	SER	0	0.013	-0.017	22.018	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	100	GLY	0	-0.006	0.000	19.492	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	101	GLU	-1	-0.763	-0.827	17.937	-0.934	-0.934	0.000	0.000	0.000	0.000
97	A	102	THR	0	-0.006	0.002	18.555	0.056	0.056	0.000	0.000	0.000	0.000
98	A	103	VAL	0	-0.010	-0.014	20.356	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.001	0.009	21.510	0.007	0.007	0.000	0.000	0.000	0.000
100	A	105	VAL	0	-0.009	-0.006	24.121	0.010	0.010	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.835	0.897	25.829	0.462	0.462	0.000	0.000	0.000	0.000
102	A	107	THR	0	0.005	-0.007	28.379	0.019	0.019	0.000	0.000	0.000	0.000
103	A	108	ARG	1	0.799	0.880	30.150	0.335	0.335	0.000	0.000	0.000	0.000
104	A	109	PHE	0	0.026	-0.021	29.121	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	110	SER	0	-0.044	-0.052	24.909	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.048	0.004	22.057	0.020	0.020	0.000	0.000	0.000	0.000
107	A	112	PHE	0	0.019	0.016	18.039	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	113	MET	0	-0.033	-0.009	23.813	0.034	0.034	0.000	0.000	0.000	0.000
109	A	114	GLY	0	-0.049	-0.018	27.632	0.020	0.020	0.000	0.000	0.000	0.000
110	A	115	THR	0	-0.023	-0.024	24.298	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.888	-0.949	22.603	-0.584	-0.584	0.000	0.000	0.000	0.000
112	A	117	CYS	0	0.015	-0.013	18.875	-0.080	-0.080	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.769	-0.850	18.102	-1.019	-1.019	0.000	0.000	0.000	0.000
114	A	119	MET	0	-0.040	-0.030	17.607	-0.069	-0.069	0.000	0.000	0.000	0.000
115	A	120	LEU	0	-0.023	-0.007	17.740	-0.051	-0.051	0.000	0.000	0.000	0.000
116	A	121	LEU	0	0.000	-0.017	13.788	-0.144	-0.144	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.933	0.971	12.871	0.601	0.601	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.878	0.954	13.347	0.777	0.777	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.891	0.951	9.423	2.457	2.457	0.000	0.000	0.000	0.000
120	A	125	GLY	0	0.004	0.001	9.133	-0.438	-0.438	0.000	0.000	0.000	0.000
121	A	126	VAL	0	-0.073	-0.044	8.277	-0.626	-0.626	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.765	-0.857	6.119	-6.327	-6.327	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.001	-0.008	7.287	0.544	0.544	0.000	0.000	0.000	0.000
124	A	129	LEU	0	-0.013	-0.004	9.778	-0.080	-0.080	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.026	-0.011	10.893	0.215	0.215	0.000	0.000	0.000	0.000
126	A	131	VAL	0	0.003	-0.002	14.474	0.040	0.040	0.000	0.000	0.000	0.000
127	A	132	SER	0	0.008	-0.030	18.240	0.068	0.068	0.000	0.000	0.000	0.000
128	A	133	GLY	0	0.045	0.014	20.862	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	134	THR	0	-0.041	-0.031	24.501	0.040	0.040	0.000	0.000	0.000	0.000
130	A	135	GLN	0	0.029	0.015	27.620	0.004	0.004	0.000	0.000	0.000	0.000
131	A	136	TYR	0	-0.002	-0.066	23.723	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	137	PRO	0	-0.040	-0.012	27.161	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	138	ASN	0	-0.015	0.008	29.272	0.010	0.010	0.000	0.000	0.000	0.000
134	A	139	CYM	-1	-0.800	-0.844	27.071	-0.423	-0.423	0.000	0.000	0.000	0.000
135	A	140	ILE	0	-0.039	0.027	22.589	-0.046	-0.046	0.000	0.000	0.000	0.000
136	A	141	ARG	1	0.864	0.897	23.065	0.258	0.258	0.000	0.000	0.000	0.000
137	A	142	GLY	0	-0.032	-0.015	24.152	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	143	THR	0	0.020	-0.006	20.481	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.035	-0.014	19.405	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	145	VAL	0	0.014	0.000	19.589	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.825	-0.871	21.331	-0.505	-0.505	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.014	-0.012	16.763	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	148	PHE	0	-0.003	-0.013	16.267	-0.057	-0.057	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.028	-0.011	17.593	0.016	0.016	0.000	0.000	0.000	0.000
145	A	150	LEU	0	-0.102	-0.050	18.274	0.048	0.048	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.935	-0.946	14.198	-0.711	-0.711	0.000	0.000	0.000	0.000
147	A	152	TYR	0	-0.123	-0.072	12.404	-0.227	-0.227	0.000	0.000	0.000	0.000
148	A	153	ASP	-1	-0.787	-0.863	8.626	-1.252	-1.252	0.000	0.000	0.000	0.000
149	A	154	VAL	0	-0.049	-0.029	11.517	-0.170	-0.170	0.000	0.000	0.000	0.000
150	A	155	VAL	0	-0.047	-0.032	11.371	0.154	0.154	0.000	0.000	0.000	0.000
151	A	156	VAL	0	-0.006	-0.013	14.468	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	157	VAL	0	0.061	0.021	15.881	0.052	0.052	0.000	0.000	0.000	0.000
153	A	158	THR	0	0.009	-0.009	18.426	0.035	0.035	0.000	0.000	0.000	0.000
154	A	159	ASP	-1	-0.854	-0.924	21.171	-0.386	-0.386	0.000	0.000	0.000	0.000
155	A	160	ALA	0	-0.003	-0.005	20.542	0.014	0.014	0.000	0.000	0.000	0.000
156	A	161	CYS	0	-0.031	0.018	21.574	-0.044	-0.044	0.000	0.000	0.000	0.000
157	A	162	SER	0	0.042	0.038	24.461	0.041	0.041	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.013	0.007	28.216	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	164	ARG	1	0.888	0.897	31.138	0.216	0.216	0.000	0.000	0.000	0.000
160	A	165	THR	0	0.008	0.001	34.103	0.011	0.011	0.000	0.000	0.000	0.000
161	A	166	PRO	0	0.089	0.029	32.123	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.070	0.046	31.838	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	168	VAL	0	-0.006	0.002	31.633	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.024	0.030	28.108	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	170	GLU	-1	-0.939	-0.976	27.890	-0.189	-0.189	0.000	0.000	0.000	0.000
166	A	171	SER	0	-0.052	-0.032	28.494	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	172	ASN	0	0.003	-0.018	27.018	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	173	ILE	0	0.023	0.028	23.006	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	174	ASN	0	-0.039	-0.028	24.213	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.801	-0.874	25.774	-0.228	-0.228	0.000	0.000	0.000	0.000
171	A	176	MET	0	-0.025	-0.020	21.616	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	177	ARG	1	0.889	0.936	20.708	0.252	0.252	0.000	0.000	0.000	0.000
173	A	178	ALA	0	-0.041	-0.003	21.450	0.012	0.012	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.073	-0.033	21.965	0.007	0.007	0.000	0.000	0.000	0.000
175	A	180	GLY	0	0.005	0.015	18.601	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	181	ILE	0	0.010	0.012	16.749	-0.061	-0.061	0.000	0.000	0.000	0.000
177	A	182	THR	0	-0.005	0.007	13.979	0.119	0.119	0.000	0.000	0.000	0.000
178	A	183	CYS	0	-0.019	0.000	16.373	-0.074	-0.074	0.000	0.000	0.000	0.000
179	A	184	VAL	0	-0.006	-0.002	15.077	0.086	0.086	0.000	0.000	0.000	0.000
180	A	185	PRO	0	0.016	0.019	18.337	-0.059	-0.059	0.000	0.000	0.000	0.000
181	A	186	LEU	0	0.055	0.022	16.265	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	187	THR	0	-0.048	-0.043	16.320	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	188	ALA	0	0.020	0.014	16.117	0.047	0.047	0.000	0.000	0.000	0.000
184	A	189	LEU	0	-0.016	0.002	11.638	0.029	0.029	0.000	0.000	0.000	0.000
185	A	190	ASP	-1	-0.798	-0.905	10.245	-0.817	-0.817	0.000	0.000	0.000	0.000
186	A	191	ASP	-1	-0.897	-0.941	9.493	0.134	0.134	0.000	0.000	0.000	0.000
187	A	192	VAL	0	-0.101	-0.056	10.471	0.132	0.132	0.000	0.000	0.000	0.000
188	A	193	LEU	0	-0.037	-0.031	6.511	-0.053	-0.053	0.000	0.000	0.000	0.000
189	A	194	ALA	0	0.005	0.019	5.348	-0.088	-0.088	0.000	0.000	0.000	0.000
190	A	195	ARG	1	0.882	0.961	6.126	0.612	0.612	0.000	0.000	0.000	0.000

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