FMO DATABASE

FMODB ID: YNQV2

Calculation Name: 1G0X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G0X

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NHL6

Base Structure: X-ray

Registration Date: 2023-09-26

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2075698.818436
FMO2-HF: Nuclear repulsion	1998559.604364
FMO2-HF: Total energy	-77139.214071
FMO2-MP2: Total energy	-77364.641749

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:HIS)

Summations of interaction energy for fragment #1(A:2:HIS)

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.
-43.906	-35.325	27.174	-13.299	-22.455	-0.07

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.041

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	PRO	0	0.023	0.013	3.891	-1.870	0.235	-0.019	-1.110	-0.976	0.000
4	A	5	LYS	1	0.870	0.938	5.917	0.017	0.017	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.050	-0.016	7.173	0.109	0.109	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.009	-0.009	9.237	-0.316	-0.316	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.045	-0.029	12.829	0.015	0.015	0.000	0.000	0.000	0.000
8	A	9	TRP	0	-0.054	-0.039	14.403	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.014	-0.005	18.872	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.807	-0.846	20.650	0.200	0.200	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.046	0.003	23.564	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.064	0.025	25.404	0.019	0.019	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.026	-0.012	23.647	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.039	0.020	25.472	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.047	-0.013	27.472	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.019	0.018	30.744	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.046	-0.032	32.988	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.047	0.035	32.981	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.017	0.002	31.623	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.010	0.007	27.683	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.005	-0.001	23.792	0.017	0.017	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.043	-0.021	19.237	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.021	0.018	18.472	0.039	0.039	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.832	0.906	15.693	-0.274	-0.274	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.040	-0.007	10.794	0.023	0.023	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.030	0.006	10.273	-0.153	-0.153	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.059	0.010	7.357	-0.094	-0.094	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.001	0.013	6.592	0.621	0.621	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.016	-0.008	2.131	-4.646	-4.463	3.616	-1.667	-2.132	-0.016
30	A	31	GLH	0	0.078	0.019	2.777	0.453	4.147	1.354	-2.177	-2.871	0.010
31	A	32	THR	0	-0.015	-0.005	2.644	-7.575	-7.160	0.808	0.182	-1.405	-0.009
32	A	33	GLN	0	0.002	-0.001	4.018	0.005	0.090	-0.001	-0.017	-0.067	0.000
33	A	34	GLU	-1	-0.849	-0.877	1.764	-27.571	-31.273	11.971	-4.378	-3.891	-0.051
34	A	35	TYR	0	-0.021	-0.013	5.305	1.251	1.325	-0.001	0.000	-0.073	0.000
35	A	36	ARG	1	0.903	0.951	7.786	0.853	0.853	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.016	0.015	10.505	0.189	0.189	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.070	-0.048	11.895	-0.134	-0.134	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.785	0.862	15.917	0.165	0.165	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.761	-0.875	18.471	0.053	0.053	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.888	0.942	20.080	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.993	1.001	22.752	0.092	0.092	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.062	0.039	20.209	0.015	0.015	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.069	0.037	20.359	0.024	0.024	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.017	0.011	20.893	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	46	TRP	0	-0.005	-0.009	19.719	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.045	0.031	15.904	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.029	-0.025	17.310	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.867	0.933	18.386	0.237	0.237	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.021	0.013	16.885	0.033	0.033	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.036	0.024	17.423	-0.079	-0.079	0.000	0.000	0.000	0.000
51	A	52	GLN	0	0.063	0.022	11.331	-0.185	-0.185	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.864	-0.950	13.508	-0.589	-0.589	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.049	-0.030	14.638	0.061	0.061	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.035	0.027	10.825	0.072	0.072	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.886	0.939	9.451	1.723	1.723	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.852	0.931	9.633	0.279	0.279	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.024	0.023	10.964	0.167	0.167	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.014	-0.006	11.826	0.050	0.050	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.029	-0.007	12.090	-0.102	-0.102	0.000	0.000	0.000	0.000
60	A	61	PRO	0	0.001	0.003	17.632	0.036	0.036	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.006	-0.005	21.260	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.018	-0.023	24.432	0.018	0.018	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.033	-0.025	27.269	0.009	0.009	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.045	-0.004	26.614	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.009	-0.036	29.359	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	TRP	0	0.088	0.034	29.911	0.005	0.005	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.853	-0.902	29.035	-0.084	-0.084	0.000	0.000	0.000	0.000
68	A	69	HIS	0	0.023	0.024	24.550	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.056	0.065	25.060	0.010	0.010	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.015	-0.013	24.486	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.812	0.902	20.354	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.023	-0.041	17.786	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.815	0.887	13.658	-0.162	-0.162	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.013	0.018	6.187	0.093	0.093	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.021	-0.025	1.965	-3.988	-2.049	5.171	-2.732	-4.378	0.012
76	A	78	GLY	0	0.068	0.041	2.636	0.284	1.668	2.465	-1.804	-2.045	0.005
77	A	79	SER	0	-0.045	-0.057	3.247	3.346	1.492	0.101	2.350	-0.597	0.001
78	A	80	ASP	-1	-0.869	-0.943	5.117	-1.488	-1.416	-0.001	-0.001	-0.069	0.000
79	A	81	THR	0	-0.038	-0.016	7.807	0.337	0.337	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.003	0.004	3.717	0.390	0.556	0.001	-0.028	-0.140	0.000
81	A	83	GLY	0	0.013	0.034	3.727	0.538	1.004	0.006	-0.163	-0.309	-0.001
82	A	84	ARG	1	0.829	0.888	2.522	-6.991	-4.012	1.625	-1.817	-2.787	-0.019
83	A	85	SER	0	0.004	0.010	3.189	-0.239	0.179	0.078	0.080	-0.575	-0.002
84	A	86	GLU	-1	-0.829	-0.916	4.361	0.489	0.646	0.000	-0.017	-0.140	0.000
85	A	87	SER	0	-0.041	-0.027	7.757	0.167	0.167	0.000	0.000	0.000	0.000
86	A	88	SER	0	0.032	0.022	10.314	0.013	0.013	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.845	-0.901	12.247	0.402	0.402	0.000	0.000	0.000	0.000
88	A	90	PRO	0	-0.048	-0.022	15.917	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.030	0.022	18.140	0.004	0.004	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.814	-0.899	19.751	0.063	0.063	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.033	-0.005	22.883	0.010	0.010	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.004	-0.001	24.651	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.016	-0.001	28.454	0.001	0.001	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.026	-0.015	30.957	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.009	-0.024	34.512	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.025	0.009	36.203	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.025	-0.020	35.945	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.015	0.003	41.490	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.829	0.913	42.714	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.007	0.004	41.727	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.017	-0.020	44.835	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.024	-0.006	42.515	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.009	0.004	46.191	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.011	-0.002	47.896	0.003	0.003	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.035	-0.001	49.755	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	108	PRO	0	-0.004	-0.023	51.816	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.018	-0.010	53.239	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	110	PRO	0	0.038	0.010	49.949	0.003	0.003	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.024	0.011	50.382	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.024	0.017	49.336	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	ASN	0	0.016	0.009	52.178	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	SER	0	0.060	0.012	49.517	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.079	-0.024	48.457	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	GLY	0	-0.011	0.007	49.414	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.010	-0.021	46.263	0.007	0.007	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.007	0.004	46.794	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.017	0.019	46.858	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.014	-0.011	42.956	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	GLN	0	0.002	-0.005	46.167	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	CYS	0	-0.064	-0.015	39.123	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.792	-0.879	45.247	0.019	0.019	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.028	-0.003	45.095	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.030	-0.019	47.244	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.024	-0.006	45.552	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.006	-0.002	46.217	0.003	0.003	0.000	0.000	0.000	0.000
126	A	128	PHE	0	-0.008	-0.004	40.621	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.791	-0.856	38.749	0.020	0.020	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.014	0.017	37.380	0.006	0.006	0.000	0.000	0.000	0.000
129	A	131	PHE	0	0.018	-0.010	38.264	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.031	0.001	33.541	0.006	0.006	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.005	0.004	36.971	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.087	-0.027	30.977	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.832	0.910	35.549	-0.109	-0.109	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.867	-0.936	34.839	0.072	0.072	0.000	0.000	0.000	0.000
135	A	137	GLY	0	-0.027	-0.025	33.428	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.914	-0.982	31.480	0.122	0.122	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.873	-0.931	34.419	0.103	0.103	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.912	-0.908	28.396	0.201	0.201	0.000	0.000	0.000	0.000
139	A	141	HIS	0	0.052	0.006	24.299	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.025	-0.002	29.256	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	GLN	0	0.000	-0.003	30.574	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	145	LEU	0	0.027	0.005	31.608	0.009	0.009	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.045	0.020	32.527	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	147	SER	0	0.001	-0.006	35.213	0.003	0.003	0.000	0.000	0.000	0.000
145	A	148	GLN	0	-0.023	-0.014	36.405	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.017	-0.002	38.662	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	150	HIS	0	0.002	0.005	41.433	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.024	-0.006	42.856	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.842	0.915	37.943	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.026	0.022	45.048	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.006	-0.013	45.716	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	SER	0	0.025	0.021	46.011	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.832	0.901	46.334	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.004	0.011	42.513	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	ILE	0	-0.028	-0.017	44.444	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	PHE	0	0.011	0.005	38.176	0.003	0.003	0.000	0.000	0.000	0.000
157	A	160	SER	0	0.010	0.002	42.909	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	161	VAL	0	-0.047	-0.009	41.058	0.005	0.005	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.044	0.022	42.503	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.005	-0.010	42.512	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.028	0.006	43.741	0.004	0.004	0.000	0.000	0.000	0.000
162	A	165	SER	0	0.001	-0.019	43.999	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.031	0.015	45.150	0.002	0.002	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.038	-0.003	43.644	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.889	0.942	36.565	-0.110	-0.110	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.951	0.997	38.187	-0.085	-0.085	0.000	0.000	0.000	0.000
167	A	170	TRP	0	-0.027	-0.037	40.577	0.007	0.007	0.000	0.000	0.000	0.000
168	A	171	TRP	0	-0.010	-0.004	39.190	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	172	TYR	0	0.034	0.002	38.996	0.007	0.007	0.000	0.000	0.000	0.000
170	A	173	ARG	1	0.894	0.941	37.102	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	175	TYR	0	0.053	0.014	35.489	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	176	ALA	0	0.030	0.021	38.894	0.004	0.004	0.000	0.000	0.000	0.000
173	A	177	TYR	0	-0.043	-0.041	34.219	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.760	-0.860	36.977	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	179	SER	0	-0.060	-0.077	34.560	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	180	ASN	0	-0.089	-0.056	33.377	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	SER	0	-0.040	-0.035	31.989	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	182	PRO	0	-0.013	-0.004	29.193	0.003	0.003	0.000	0.000	0.000	0.000
179	A	183	TYR	0	-0.088	-0.051	25.272	0.004	0.004	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.842	-0.905	29.663	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	185	TRP	0	-0.019	-0.020	30.973	0.004	0.004	0.000	0.000	0.000	0.000
182	A	186	SER	0	0.037	0.003	35.369	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	187	LEU	0	-0.002	-0.002	37.665	0.003	0.003	0.000	0.000	0.000	0.000
184	A	188	PRO	0	-0.020	0.000	38.028	0.003	0.003	0.000	0.000	0.000	0.000
185	A	189	SER	0	0.004	0.000	39.710	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.836	-0.905	42.222	0.019	0.019	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.029	-0.010	41.175	0.003	0.003	0.000	0.000	0.000	0.000
188	A	192	LEU	0	0.005	0.018	43.782	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.869	-0.944	43.833	0.060	0.060	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.054	-0.020	44.663	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	195	LEU	0	0.008	0.008	47.166	0.003	0.003	0.000	0.000	0.000	0.000
192	A	196	VAL	0	0.001	-0.008	46.599	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.020	0.009	49.837	0.000	0.000	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.007	0.000	51.961	0.003	0.003	0.000	0.000	0.000	0.000

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