FMO DATABASE

FMODB ID: 2NRMR

Calculation Name: 1JY5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JY5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9M7C7

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2367106.898642
FMO2-HF: Nuclear repulsion	2284203.139056
FMO2-HF: Total energy	-82903.759586
FMO2-MP2: Total energy	-83137.028007

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.
-31.059	-24.427	11.657	-7.06	-11.225	-0.023

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 : 0.014 / q_NPA : -0.004

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	GLU	-1	-0.853	-0.921	1.858	-22.216	-21.961	8.162	-4.412	-4.005	-0.035
4	A	5	PHE	0	-0.003	0.004	3.862	1.036	1.394	-0.001	-0.025	-0.332	0.000
5	A	6	ASP	-1	-0.785	-0.862	5.447	-3.005	-3.005	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.040	-0.038	8.971	0.372	0.372	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.025	-0.001	9.400	-0.292	-0.292	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.022	-0.016	12.282	0.162	0.162	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.030	-0.007	14.567	0.066	0.066	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.019	0.010	17.126	0.002	0.002	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.015	-0.007	18.915	0.061	0.061	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.034	0.018	22.463	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	14	TRP	0	-0.037	-0.037	24.946	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.004	-0.028	28.640	0.016	0.016	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.037	0.008	30.105	0.015	0.015	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.058	-0.048	30.248	0.013	0.013	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.845	-0.907	26.253	0.008	0.008	0.000	0.000	0.000	0.000
18	A	19	CYS	0	-0.107	-0.025	30.370	0.008	0.008	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.054	0.027	33.917	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.028	-0.013	36.237	0.008	0.008	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.015	-0.011	33.621	0.006	0.006	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.921	0.959	33.918	-0.073	-0.073	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.745	-0.827	31.516	0.133	0.133	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.012	-0.033	35.036	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.071	-0.029	28.237	0.018	0.018	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.043	0.013	32.670	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.032	0.011	26.901	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.003	0.014	28.891	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.066	0.022	29.710	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.101	-0.049	33.937	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.862	0.938	29.337	-0.096	-0.096	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.004	-0.007	36.050	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.859	-0.919	35.493	0.019	0.019	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.003	0.017	32.064	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.868	-0.931	35.133	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.080	-0.034	33.627	0.010	0.010	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.078	0.038	31.565	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	40	PHE	0	0.006	0.010	26.076	0.010	0.010	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.034	0.019	25.511	0.016	0.016	0.000	0.000	0.000	0.000
40	A	42	ILE	0	0.020	0.004	19.097	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.820	0.908	18.281	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.008	-0.020	16.133	0.092	0.092	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.003	0.026	12.310	-0.071	-0.071	0.000	0.000	0.000	0.000
44	A	46	TRP	0	-0.068	-0.046	11.028	0.145	0.145	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.009	0.031	6.367	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.767	-0.873	8.195	-1.035	-1.035	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.050	-0.065	2.530	-0.697	1.393	0.433	-1.008	-1.515	-0.007
48	A	50	ASP	-1	-0.870	-0.949	9.017	-1.513	-1.513	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.953	-0.948	9.863	-1.682	-1.682	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.000	0.003	12.544	0.232	0.232	0.000	0.000	0.000	0.000
51	A	53	THR	0	-0.119	-0.076	8.892	0.155	0.155	0.000	0.000	0.000	0.000
52	A	54	TRP	0	-0.009	-0.017	7.950	-0.228	-0.228	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.037	0.006	3.415	-0.034	0.912	0.060	-0.233	-0.772	0.001
54	A	56	SER	0	0.000	-0.041	5.293	-0.050	0.043	-0.001	-0.003	-0.088	0.000
55	A	57	CYS	0	-0.127	-0.061	6.148	0.362	0.362	0.000	0.000	0.000	0.000
56	A	58	CYS	0	-0.072	0.016	2.644	-3.826	-1.625	3.006	-1.267	-3.940	0.018
57	A	59	GLU	-1	-0.881	-0.940	3.978	1.549	1.853	0.001	-0.048	-0.256	0.000
58	A	60	GLY	0	0.020	0.004	5.881	0.375	0.375	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.031	-0.003	8.666	-0.266	-0.266	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.905	0.942	11.939	-0.665	-0.665	0.000	0.000	0.000	0.000
61	A	63	TYR	0	0.072	0.033	14.276	-0.092	-0.092	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.881	-0.943	15.998	0.501	0.501	0.000	0.000	0.000	0.000
63	A	65	GLN	0	0.040	0.015	19.084	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.043	-0.036	21.704	-0.083	-0.083	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.871	-0.913	16.495	0.524	0.524	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.018	0.003	18.262	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.003	0.003	21.278	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.031	-0.013	24.058	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.005	0.015	20.297	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.034	-0.025	24.365	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.029	-0.016	25.844	0.004	0.004	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.826	-0.925	25.350	0.004	0.004	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.010	-0.008	20.238	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.032	-0.009	24.014	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.811	0.888	27.086	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	78	TYR	0	-0.006	0.000	25.063	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	79	TRP	0	-0.026	-0.006	15.436	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.014	0.011	22.936	0.036	0.036	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.005	0.005	24.910	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	82	TYR	0	0.035	-0.028	25.780	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.068	-0.049	27.503	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	85	PRO	0	-0.050	-0.002	27.555	0.017	0.017	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.031	-0.031	23.232	0.008	0.008	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.017	-0.026	19.662	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.003	-0.012	18.563	0.027	0.027	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.013	0.003	13.500	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.029	0.032	12.343	0.109	0.109	0.000	0.000	0.000	0.000
88	A	92	SER	0	-0.053	-0.019	15.422	-0.054	-0.054	0.000	0.000	0.000	0.000
89	A	93	PHE	0	-0.012	-0.017	17.930	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.794	-0.874	17.345	0.721	0.721	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.025	-0.014	20.264	-0.062	-0.062	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.018	-0.013	20.972	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.750	-0.885	19.808	0.294	0.294	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.012	-0.006	18.053	0.028	0.028	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.027	-0.013	16.395	0.070	0.070	0.000	0.000	0.000	0.000
96	A	100	TYR	0	0.000	0.020	15.065	0.150	0.150	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.784	-0.892	14.016	0.298	0.298	0.000	0.000	0.000	0.000
98	A	102	TRP	0	0.000	-0.001	10.564	0.031	0.031	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.004	0.004	10.529	0.258	0.258	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.911	0.930	9.415	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	105	HIS	1	0.894	0.939	8.471	0.318	0.318	0.000	0.000	0.000	0.000
102	A	106	GLY	0	0.030	0.029	8.006	-0.262	-0.262	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.032	-0.002	6.599	-0.563	-0.563	0.000	0.000	0.000	0.000
104	A	109	SER	0	0.013	0.001	4.326	-2.748	-2.636	-0.001	-0.024	-0.087	0.000
105	A	110	SER	0	-0.024	0.012	5.114	-0.467	-0.352	-0.001	-0.010	-0.104	0.000
106	A	111	PRO	0	-0.041	-0.046	4.236	-1.679	-1.521	-0.001	-0.030	-0.126	0.000
107	A	112	VAL	0	-0.029	-0.014	7.383	0.340	0.340	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.016	-0.004	8.879	0.230	0.230	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.029	0.011	9.180	0.118	0.118	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.088	-0.056	11.091	0.246	0.246	0.000	0.000	0.000	0.000
111	A	116	GLN	0	0.038	0.014	13.024	-0.087	-0.087	0.000	0.000	0.000	0.000
112	A	117	TYR	0	0.036	0.020	14.595	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.822	-0.878	13.886	-0.103	-0.103	0.000	0.000	0.000	0.000
114	A	119	TYR	0	0.015	0.010	11.148	0.005	0.005	0.000	0.000	0.000	0.000
115	A	120	PHE	0	-0.003	-0.006	13.565	-0.073	-0.073	0.000	0.000	0.000	0.000
116	A	121	SER	0	-0.026	-0.040	16.906	-0.062	-0.062	0.000	0.000	0.000	0.000
117	A	122	THR	0	-0.002	-0.011	14.847	-0.049	-0.049	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.017	-0.019	15.469	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.016	-0.010	17.553	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	125	MET	0	-0.031	0.000	18.981	0.000	0.000	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.034	-0.021	16.183	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	127	TYR	0	-0.037	-0.041	20.639	0.004	0.004	0.000	0.000	0.000	0.000
123	A	128	PHE	0	-0.034	-0.027	22.816	0.005	0.005	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.872	0.959	22.696	0.405	0.405	0.000	0.000	0.000	0.000
125	A	130	TYR	0	0.004	-0.005	21.760	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	131	ASN	0	0.075	0.028	25.628	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	132	ILE	0	0.018	0.001	24.971	0.007	0.007	0.000	0.000	0.000	0.000
128	A	133	SER	0	0.008	-0.004	28.259	0.009	0.009	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.897	-0.913	31.112	-0.141	-0.141	0.000	0.000	0.000	0.000
130	A	135	ILE	0	0.066	0.039	28.613	0.003	0.003	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.025	-0.008	30.709	0.002	0.002	0.000	0.000	0.000	0.000
132	A	137	SER	0	-0.061	-0.041	33.792	0.010	0.010	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.945	-0.974	36.373	-0.141	-0.141	0.000	0.000	0.000	0.000
134	A	139	SER	0	-0.079	-0.045	35.351	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	140	GLY	0	-0.031	-0.010	37.874	0.001	0.001	0.000	0.000	0.000	0.000
136	A	141	TYR	0	-0.068	-0.032	35.406	0.008	0.008	0.000	0.000	0.000	0.000
137	A	142	LEU	0	0.036	0.021	36.043	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	143	PRO	0	0.035	0.020	35.740	0.002	0.002	0.000	0.000	0.000	0.000
139	A	144	SER	0	-0.014	-0.011	37.805	0.008	0.008	0.000	0.000	0.000	0.000
140	A	145	ASN	0	-0.005	0.005	39.691	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	146	THR	0	-0.047	-0.034	41.537	0.003	0.003	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.016	0.014	41.123	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.919	-0.950	40.021	-0.074	-0.074	0.000	0.000	0.000	0.000
144	A	149	TYR	0	-0.034	-0.047	37.028	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.876	0.930	37.434	0.140	0.140	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.042	0.029	31.194	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.843	-0.927	33.040	-0.176	-0.176	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.032	0.017	34.219	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	154	ILE	0	0.028	0.018	30.740	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	155	MET	0	-0.034	-0.015	26.642	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.030	-0.008	30.400	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.018	0.024	33.084	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	158	ILE	0	0.014	0.005	26.532	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	159	GLN	0	-0.024	-0.006	27.400	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	160	SER	0	-0.071	-0.053	29.474	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	161	ALA	0	-0.020	0.002	30.274	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	LEU	0	-0.042	-0.033	24.287	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	163	ARG	1	0.879	0.937	26.449	0.290	0.290	0.000	0.000	0.000	0.000
159	A	164	VAL	0	-0.004	0.018	22.552	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	165	THR	0	-0.048	-0.049	24.672	0.059	0.059	0.000	0.000	0.000	0.000
161	A	166	PRO	0	-0.015	0.006	23.224	-0.040	-0.040	0.000	0.000	0.000	0.000
162	A	167	VAL	0	0.007	-0.006	20.609	0.014	0.014	0.000	0.000	0.000	0.000
163	A	168	VAL	0	-0.002	-0.017	23.080	0.016	0.016	0.000	0.000	0.000	0.000
164	A	169	LYS	1	0.910	0.973	20.497	0.341	0.341	0.000	0.000	0.000	0.000
165	A	170	CYS	0	-0.024	0.018	25.986	0.023	0.023	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.829	0.909	28.702	0.014	0.014	0.000	0.000	0.000	0.000
167	A	172	SER	0	-0.055	-0.031	30.740	0.011	0.011	0.000	0.000	0.000	0.000
168	A	173	ASP	-1	-0.895	-0.941	33.280	-0.080	-0.080	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.026	0.026	33.537	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.045	0.000	28.930	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.889	-0.914	26.003	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	177	GLN	0	0.007	-0.002	20.256	-0.035	-0.035	0.000	0.000	0.000	0.000
173	A	178	VAL	0	0.000	0.009	23.826	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	179	GLN	0	-0.013	-0.012	18.553	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	180	ILE	0	0.035	0.011	19.603	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	CYS	0	-0.031	0.014	16.747	-0.118	-0.118	0.000	0.000	0.000	0.000
177	A	182	PHE	0	0.036	0.002	15.573	0.103	0.103	0.000	0.000	0.000	0.000
178	A	183	ASP	-1	-0.678	-0.804	14.290	-1.181	-1.181	0.000	0.000	0.000	0.000
179	A	184	LYS	1	0.770	0.881	8.447	3.642	3.642	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.093	-0.054	12.588	0.068	0.068	0.000	0.000	0.000	0.000
181	A	186	LEU	0	-0.063	-0.028	14.373	0.149	0.149	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.092	-0.052	17.166	0.193	0.193	0.000	0.000	0.000	0.000
183	A	188	LEU	0	-0.036	-0.010	18.569	-0.071	-0.071	0.000	0.000	0.000	0.000
184	A	189	GLN	0	-0.029	-0.028	15.422	-0.094	-0.094	0.000	0.000	0.000	0.000
185	A	190	GLU	-1	-0.769	-0.881	20.114	-0.490	-0.490	0.000	0.000	0.000	0.000
186	A	192	PRO	0	0.065	0.035	14.714	0.062	0.062	0.000	0.000	0.000	0.000
187	A	193	SER	0	-0.029	-0.011	17.763	0.083	0.083	0.000	0.000	0.000	0.000
188	A	194	THR	0	-0.024	-0.015	19.943	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	ALA	0	-0.034	-0.013	22.091	0.025	0.025	0.000	0.000	0.000	0.000
190	A	196	SER	0	0.010	-0.009	25.184	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	197	THR	0	-0.005	-0.011	25.088	0.015	0.015	0.000	0.000	0.000	0.000
192	A	199	PRO	0	0.033	0.015	30.754	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	200	SER	0	-0.028	-0.026	34.242	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.069	-0.030	36.485	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.046	0.023	32.689	0.000	0.000	0.000	0.000	0.000	0.000
196	A	203	SER	0	0.031	0.006	35.920	0.000	0.000	0.000	0.000	0.000	0.000
197	A	204	LEU	0	0.002	-0.003	32.289	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	205	PRO	0	0.004	0.023	34.124	0.004	0.004	0.000	0.000	0.000	0.000
199	A	206	ILE	0	0.028	0.001	35.494	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	207	LYS	1	0.814	0.904	32.940	0.002	0.002	0.000	0.000	0.000	0.000
201	A	208	ASN	0	-0.080	-0.041	36.359	-0.007	-0.007	0.000	0.000	0.000	0.000

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