FMO DATABASE

FMODB ID: V5181

Calculation Name: 2QH5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QH5

Chain ID: A

ChEMBL ID:

UniProt ID: O24884

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3463036.5742
FMO2-HF: Nuclear repulsion	3362635.791556
FMO2-HF: Total energy	-100400.782643
FMO2-MP2: Total energy	-100695.057593

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:1:LEU)

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

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.
-5.847	-0.747	1.059	-1.704	-4.454	-0.003

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.038

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	3	ILE	0	-0.007	-0.015	3.033	-2.502	-0.250	0.105	-0.899	-1.458	0.001
4	A	4	LYS	1	0.884	0.947	5.477	1.018	1.018	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.064	-0.047	9.069	0.055	0.055	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.000	-0.011	11.971	0.083	0.083	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.001	0.005	14.621	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.022	0.010	17.815	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.011	-0.030	20.606	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.039	0.003	23.913	0.017	0.017	0.000	0.000	0.000	0.000
11	A	24	TYR	0	-0.012	-0.021	34.136	0.002	0.002	0.000	0.000	0.000	0.000
12	A	25	PRO	0	0.017	0.014	31.111	0.001	0.001	0.000	0.000	0.000	0.000
13	A	26	LYS	1	1.028	0.993	31.991	0.103	0.103	0.000	0.000	0.000	0.000
14	A	27	GLN	0	0.021	0.021	26.168	0.014	0.014	0.000	0.000	0.000	0.000
15	A	28	PHE	0	0.023	-0.003	26.646	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	29	LEU	0	-0.030	0.004	30.164	0.006	0.006	0.000	0.000	0.000	0.000
17	A	30	LYS	1	0.804	0.883	29.253	0.104	0.104	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.003	-0.014	32.609	0.004	0.004	0.000	0.000	0.000	0.000
19	A	32	PHE	0	-0.046	-0.025	29.989	0.003	0.003	0.000	0.000	0.000	0.000
20	A	33	ASP	-1	-0.901	-0.950	30.832	-0.103	-0.103	0.000	0.000	0.000	0.000
21	A	34	HIS	0	-0.020	-0.006	31.825	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.832	0.911	25.412	0.142	0.142	0.000	0.000	0.000	0.000
23	A	36	SER	0	-0.018	-0.034	27.774	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	37	LEU	0	-0.017	-0.015	26.115	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	38	PHE	0	0.041	0.033	22.332	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	39	GLU	-1	-0.729	-0.837	22.533	-0.151	-0.151	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.038	-0.024	22.453	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	41	SER	0	-0.029	-0.032	20.125	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	42	PHE	0	0.023	0.015	17.959	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	43	LYS	1	0.810	0.893	17.410	0.143	0.143	0.000	0.000	0.000	0.000
31	A	44	ARG	1	0.851	0.923	17.124	0.256	0.256	0.000	0.000	0.000	0.000
32	A	45	ASN	0	0.068	0.049	13.565	-0.069	-0.069	0.000	0.000	0.000	0.000
33	A	46	ALA	0	0.032	0.028	12.618	-0.085	-0.085	0.000	0.000	0.000	0.000
34	A	47	SER	0	-0.048	-0.030	13.036	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	48	LEU	0	-0.048	-0.015	10.277	0.006	0.006	0.000	0.000	0.000	0.000
36	A	49	VAL	0	-0.047	-0.003	8.124	-0.216	-0.216	0.000	0.000	0.000	0.000
37	A	50	ASP	-1	-0.825	-0.898	5.851	-1.815	-1.815	0.000	0.000	0.000	0.000
38	A	51	GLU	-1	-0.920	-0.971	9.117	0.048	0.048	0.000	0.000	0.000	0.000
39	A	52	THR	0	-0.080	-0.039	11.431	-0.096	-0.096	0.000	0.000	0.000	0.000
40	A	53	LEU	0	0.005	0.008	14.164	0.063	0.063	0.000	0.000	0.000	0.000
41	A	54	ILE	0	-0.009	-0.003	15.822	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	55	VAL	0	0.051	0.043	19.037	0.025	0.025	0.000	0.000	0.000	0.000
43	A	56	CYS	0	-0.019	-0.015	21.054	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	57	ASN	0	0.071	0.041	24.794	0.016	0.016	0.000	0.000	0.000	0.000
45	A	58	GLU	-1	-0.796	-0.889	28.246	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	59	LYS	1	0.885	0.946	29.492	0.075	0.075	0.000	0.000	0.000	0.000
47	A	60	HIS	0	0.012	-0.003	29.119	0.000	0.000	0.000	0.000	0.000	0.000
48	A	61	TYR	0	0.030	0.037	25.102	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	62	PHE	0	0.037	-0.002	27.890	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	63	LEU	0	0.014	0.027	30.391	0.001	0.001	0.000	0.000	0.000	0.000
51	A	64	ALA	0	0.028	0.005	25.119	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.058	-0.041	25.170	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	66	GLU	-1	-0.967	-0.975	26.564	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	67	GLU	-1	-0.808	-0.876	27.137	-0.120	-0.120	0.000	0.000	0.000	0.000
55	A	68	ILE	0	-0.038	-0.007	21.239	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	69	LYS	1	0.937	0.976	23.754	0.065	0.065	0.000	0.000	0.000	0.000
57	A	70	ASN	0	0.006	-0.016	25.792	0.010	0.010	0.000	0.000	0.000	0.000
58	A	71	GLU	-1	-0.792	-0.887	21.083	-0.168	-0.168	0.000	0.000	0.000	0.000
59	A	72	ILE	0	-0.025	0.001	20.048	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.931	0.965	20.202	0.109	0.109	0.000	0.000	0.000	0.000
61	A	74	ASN	0	-0.010	-0.016	18.009	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	75	LYS	1	0.907	0.968	13.844	0.352	0.352	0.000	0.000	0.000	0.000
63	A	76	SER	0	0.038	0.025	13.463	0.043	0.043	0.000	0.000	0.000	0.000
64	A	77	VAL	0	-0.012	-0.016	14.804	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	78	GLY	0	0.072	0.045	17.046	0.048	0.048	0.000	0.000	0.000	0.000
66	A	79	PHE	0	0.007	-0.017	18.282	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	80	LEU	0	0.030	0.011	19.199	0.016	0.016	0.000	0.000	0.000	0.000
68	A	81	LEU	0	-0.050	-0.039	21.398	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	82	GLU	-1	-0.808	-0.895	24.532	-0.125	-0.125	0.000	0.000	0.000	0.000
70	A	83	SER	0	-0.008	0.007	26.999	0.002	0.002	0.000	0.000	0.000	0.000
71	A	84	LEU	0	-0.059	-0.039	30.014	0.000	0.000	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.011	-0.034	27.453	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	86	LYS	1	0.800	0.902	27.056	0.079	0.079	0.000	0.000	0.000	0.000
74	A	87	ASN	0	0.025	0.014	26.241	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	88	THR	0	0.065	0.019	21.473	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	89	ALA	0	-0.006	0.008	20.841	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	90	ASN	0	0.007	-0.020	20.765	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	91	ALA	0	0.024	0.023	20.835	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	92	ILE	0	-0.022	-0.008	15.465	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	93	ALA	0	0.018	0.005	16.105	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.004	-0.001	17.126	0.007	0.007	0.000	0.000	0.000	0.000
82	A	95	SER	0	0.004	-0.021	14.668	0.013	0.013	0.000	0.000	0.000	0.000
83	A	96	ALA	0	-0.022	-0.001	12.375	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.013	-0.001	12.867	0.015	0.015	0.000	0.000	0.000	0.000
85	A	98	MET	0	-0.102	-0.027	15.032	0.037	0.037	0.000	0.000	0.000	0.000
86	A	99	SER	0	-0.069	-0.050	9.469	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	100	ASP	-1	-0.849	-0.891	6.854	0.318	0.318	0.000	0.000	0.000	0.000
88	A	101	LYS	1	0.844	0.933	8.074	-0.096	-0.096	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.877	-0.953	4.455	0.323	0.404	-0.001	-0.012	-0.067	0.000
90	A	103	ASP	-1	-0.843	-0.928	3.305	-1.661	-1.106	0.022	-0.127	-0.449	0.000
91	A	104	LEU	0	-0.005	-0.017	2.629	-0.611	0.451	0.564	-0.247	-1.380	0.000
92	A	105	LEU	0	0.026	0.013	5.357	0.016	0.005	-0.001	-0.001	0.013	0.000
93	A	106	ILE	0	0.005	-0.006	7.972	0.069	0.069	0.000	0.000	0.000	0.000
94	A	107	VAL	0	0.001	-0.001	10.938	0.066	0.066	0.000	0.000	0.000	0.000
95	A	108	THR	0	-0.019	-0.017	14.457	0.008	0.008	0.000	0.000	0.000	0.000
96	A	109	PRO	0	0.072	0.044	17.100	0.010	0.010	0.000	0.000	0.000	0.000
97	A	110	SER	0	-0.008	-0.014	20.860	0.001	0.001	0.000	0.000	0.000	0.000
98	A	111	ASP	-1	-0.922	-0.958	22.534	-0.178	-0.178	0.000	0.000	0.000	0.000
99	A	112	HIS	0	0.056	0.039	20.523	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	113	LEU	0	-0.038	-0.014	24.048	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	114	ILE	0	-0.030	-0.016	19.812	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	115	LYS	1	0.854	0.940	23.367	0.161	0.161	0.000	0.000	0.000	0.000
103	A	116	ASP	-1	-0.864	-0.914	22.780	-0.213	-0.213	0.000	0.000	0.000	0.000
104	A	117	LEU	0	0.054	0.006	18.039	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	118	GLN	0	0.020	0.010	17.294	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	119	ALA	0	0.003	-0.003	18.160	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	120	TYR	0	-0.048	-0.056	15.325	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	121	GLU	-1	-0.832	-0.904	13.482	-0.468	-0.468	0.000	0.000	0.000	0.000
109	A	122	ASN	0	-0.102	-0.066	13.209	-0.070	-0.070	0.000	0.000	0.000	0.000
110	A	123	ALA	0	0.016	0.009	13.731	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	124	ILE	0	0.050	0.030	10.009	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	125	LYS	1	0.898	0.934	8.972	0.456	0.456	0.000	0.000	0.000	0.000
113	A	126	LYS	1	0.927	0.974	9.218	0.311	0.311	0.000	0.000	0.000	0.000
114	A	127	ALA	0	0.040	0.015	10.900	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	128	ILE	0	0.024	0.006	4.961	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	129	ASP	-1	-0.820	-0.884	6.823	-0.627	-0.627	0.000	0.000	0.000	0.000
117	A	130	LEU	0	-0.018	-0.021	8.223	0.061	0.061	0.000	0.000	0.000	0.000
118	A	131	ALA	0	0.019	0.013	7.374	0.075	0.075	0.000	0.000	0.000	0.000
119	A	132	GLN	0	-0.032	-0.017	2.746	-1.464	-0.303	0.370	-0.418	-1.113	-0.004
120	A	133	LYS	1	0.760	0.872	6.309	0.600	0.600	0.000	0.000	0.000	0.000
121	A	134	GLY	0	-0.007	0.014	9.398	0.087	0.087	0.000	0.000	0.000	0.000
122	A	135	PHE	0	-0.075	-0.042	10.950	0.075	0.075	0.000	0.000	0.000	0.000
123	A	136	LEU	0	-0.027	-0.016	11.577	-0.081	-0.081	0.000	0.000	0.000	0.000
124	A	137	VAL	0	-0.022	-0.011	11.713	0.051	0.051	0.000	0.000	0.000	0.000
125	A	138	THR	0	0.056	0.028	14.427	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	139	PHE	0	-0.033	-0.032	13.279	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	140	GLY	0	0.042	0.022	19.183	0.021	0.021	0.000	0.000	0.000	0.000
128	A	141	VAL	0	-0.010	-0.005	22.724	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	142	SER	0	-0.005	0.003	25.328	0.008	0.008	0.000	0.000	0.000	0.000
130	A	143	ILE	0	-0.001	0.010	28.585	0.003	0.003	0.000	0.000	0.000	0.000
131	A	144	ASP	-1	-0.840	-0.910	31.549	-0.115	-0.115	0.000	0.000	0.000	0.000
132	A	145	LYS	1	0.832	0.902	34.587	0.114	0.114	0.000	0.000	0.000	0.000
133	A	146	PRO	0	0.027	0.016	34.897	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	147	ASN	0	0.002	0.006	32.689	0.005	0.005	0.000	0.000	0.000	0.000
135	A	148	THR	0	0.032	0.003	34.051	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	149	GLU	-1	-0.942	-0.955	32.943	-0.103	-0.103	0.000	0.000	0.000	0.000
137	A	150	PHE	0	0.008	0.015	28.040	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	151	GLY	0	0.010	0.006	27.141	0.008	0.008	0.000	0.000	0.000	0.000
139	A	152	TYR	0	-0.054	-0.040	27.727	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	153	ILE	0	0.027	0.013	22.092	0.002	0.002	0.000	0.000	0.000	0.000
141	A	154	GLU	-1	-0.820	-0.889	26.133	-0.109	-0.109	0.000	0.000	0.000	0.000
142	A	155	SER	0	0.014	-0.014	24.310	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	156	PRO	0	-0.035	-0.009	26.236	0.003	0.003	0.000	0.000	0.000	0.000
144	A	157	ASN	0	-0.010	-0.029	23.670	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	158	GLY	0	0.048	0.041	23.691	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	159	LEU	0	-0.041	-0.007	17.159	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	160	ASP	-1	-0.833	-0.903	19.896	-0.203	-0.203	0.000	0.000	0.000	0.000
148	A	161	VAL	0	0.005	-0.014	21.033	0.008	0.008	0.000	0.000	0.000	0.000
149	A	162	LYS	1	0.829	0.910	23.607	0.121	0.121	0.000	0.000	0.000	0.000
150	A	163	ARG	1	0.889	0.930	26.470	0.114	0.114	0.000	0.000	0.000	0.000
151	A	164	PHE	0	0.007	0.015	22.315	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	165	ILE	0	-0.037	-0.025	26.576	0.009	0.009	0.000	0.000	0.000	0.000
153	A	166	GLU	-1	-0.800	-0.905	27.302	-0.145	-0.145	0.000	0.000	0.000	0.000
154	A	167	LYS	1	0.791	0.905	29.590	0.137	0.137	0.000	0.000	0.000	0.000
155	A	168	PRO	0	-0.028	0.011	32.538	0.006	0.006	0.000	0.000	0.000	0.000
156	A	169	SER	0	0.009	-0.042	35.338	0.000	0.000	0.000	0.000	0.000	0.000
157	A	170	LEU	0	0.053	0.004	38.620	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.837	-0.896	40.510	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	172	LYS	1	0.797	0.876	36.920	0.075	0.075	0.000	0.000	0.000	0.000
160	A	173	ALA	0	0.010	0.019	36.011	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	174	ILE	0	0.001	0.003	37.043	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	175	GLU	-1	-0.861	-0.908	39.160	-0.076	-0.076	0.000	0.000	0.000	0.000
163	A	176	PHE	0	-0.015	-0.025	33.959	0.001	0.001	0.000	0.000	0.000	0.000
164	A	177	GLN	0	0.028	0.027	34.929	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	178	LYS	1	0.909	0.953	36.929	0.068	0.068	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.081	-0.045	35.669	0.002	0.002	0.000	0.000	0.000	0.000
167	A	180	GLY	0	0.036	0.036	33.957	0.001	0.001	0.000	0.000	0.000	0.000
168	A	181	GLY	0	0.009	0.000	29.860	0.001	0.001	0.000	0.000	0.000	0.000
169	A	182	PHE	0	-0.030	-0.021	29.223	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	183	TYR	0	-0.072	-0.053	25.612	0.003	0.003	0.000	0.000	0.000	0.000
171	A	184	PHE	0	0.010	-0.005	27.252	0.004	0.004	0.000	0.000	0.000	0.000
172	A	185	ASN	0	0.019	-0.005	22.109	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	186	SER	0	-0.017	0.003	20.192	0.000	0.000	0.000	0.000	0.000	0.000
174	A	187	GLY	0	0.027	0.014	21.597	0.008	0.008	0.000	0.000	0.000	0.000
175	A	188	MET	0	-0.077	-0.031	15.740	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	189	PHE	0	-0.004	-0.020	15.311	0.025	0.025	0.000	0.000	0.000	0.000
177	A	190	VAL	0	-0.024	0.003	9.032	-0.059	-0.059	0.000	0.000	0.000	0.000
178	A	191	PHE	0	0.047	0.015	9.981	0.104	0.104	0.000	0.000	0.000	0.000
179	A	192	GLN	0	-0.005	0.020	5.001	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	193	ALA	0	0.053	0.035	7.770	0.156	0.156	0.000	0.000	0.000	0.000
181	A	194	GLY	0	0.007	-0.024	9.267	0.097	0.097	0.000	0.000	0.000	0.000
182	A	195	VAL	0	0.021	0.012	10.030	0.050	0.050	0.000	0.000	0.000	0.000
183	A	196	PHE	0	0.020	0.012	11.937	0.048	0.048	0.000	0.000	0.000	0.000
184	A	197	LEU	0	0.022	0.002	13.405	0.044	0.044	0.000	0.000	0.000	0.000
185	A	198	ASP	-1	-0.875	-0.936	14.504	-0.070	-0.070	0.000	0.000	0.000	0.000
186	A	199	GLU	-1	-0.839	-0.917	16.261	-0.144	-0.144	0.000	0.000	0.000	0.000
187	A	200	LEU	0	0.053	0.034	17.936	0.016	0.016	0.000	0.000	0.000	0.000
188	A	201	LYS	1	0.946	0.977	19.452	0.061	0.061	0.000	0.000	0.000	0.000
189	A	202	LYS	1	0.759	0.862	18.604	0.143	0.143	0.000	0.000	0.000	0.000
190	A	203	HIS	0	-0.018	-0.002	21.092	0.017	0.017	0.000	0.000	0.000	0.000
191	A	204	ALA	0	0.021	0.023	23.386	0.005	0.005	0.000	0.000	0.000	0.000
192	A	205	PRO	0	0.042	0.023	24.191	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	206	THR	0	-0.006	-0.019	25.300	0.003	0.003	0.000	0.000	0.000	0.000
194	A	207	ILE	0	0.034	0.019	23.354	0.003	0.003	0.000	0.000	0.000	0.000
195	A	208	LEU	0	0.000	0.006	19.116	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	209	LYS	1	0.833	0.905	22.515	0.034	0.034	0.000	0.000	0.000	0.000
197	A	210	GLY	0	0.025	0.007	25.340	0.007	0.007	0.000	0.000	0.000	0.000
198	A	211	CYS	0	0.008	0.006	21.334	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	212	GLU	-1	-0.853	-0.917	21.083	-0.038	-0.038	0.000	0.000	0.000	0.000
200	A	213	ARG	1	0.814	0.888	22.862	0.047	0.047	0.000	0.000	0.000	0.000
201	A	214	ALA	0	-0.018	-0.001	24.864	0.005	0.005	0.000	0.000	0.000	0.000
202	A	215	PHE	0	-0.006	-0.021	17.727	0.000	0.000	0.000	0.000	0.000	0.000
203	A	216	GLU	-1	-0.926	-0.953	22.935	0.019	0.019	0.000	0.000	0.000	0.000
204	A	217	SER	0	-0.114	-0.025	25.103	0.006	0.006	0.000	0.000	0.000	0.000
205	A	218	LEU	0	-0.033	-0.002	20.800	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	219	GLU	-1	-0.928	-0.959	24.843	0.003	0.003	0.000	0.000	0.000	0.000
207	A	220	ASN	0	-0.054	-0.060	21.324	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	221	ALA	0	-0.015	0.002	24.690	0.006	0.006	0.000	0.000	0.000	0.000
209	A	222	TYR	0	0.032	-0.006	21.148	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	223	PHE	0	0.039	0.035	25.820	0.002	0.002	0.000	0.000	0.000	0.000
211	A	224	PHE	0	0.015	-0.019	27.675	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	225	GLU	-1	-0.933	-0.952	26.735	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	226	LYS	1	0.813	0.909	19.542	0.097	0.097	0.000	0.000	0.000	0.000
214	A	227	LYS	1	0.961	0.999	17.321	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	228	ILE	0	-0.054	-0.019	21.315	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	229	ALA	0	0.040	0.024	20.989	0.016	0.016	0.000	0.000	0.000	0.000
217	A	230	ARG	1	0.863	0.911	22.866	0.034	0.034	0.000	0.000	0.000	0.000
218	A	231	LEU	0	0.077	0.039	22.776	0.009	0.009	0.000	0.000	0.000	0.000
219	A	232	SER	0	-0.016	-0.023	26.932	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	233	GLU	-1	-0.823	-0.925	30.315	-0.051	-0.051	0.000	0.000	0.000	0.000
221	A	234	LYS	1	0.868	0.937	32.658	0.031	0.031	0.000	0.000	0.000	0.000
222	A	235	SER	0	0.002	-0.014	28.516	0.001	0.001	0.000	0.000	0.000	0.000
223	A	236	MET	0	0.029	0.022	25.682	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	237	GLN	0	-0.041	-0.029	29.597	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	238	ASP	-1	-0.856	-0.894	31.466	-0.049	-0.049	0.000	0.000	0.000	0.000
226	A	239	LEU	0	-0.013	0.009	25.696	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	240	GLU	-1	-0.922	-0.953	29.282	-0.080	-0.080	0.000	0.000	0.000	0.000
228	A	241	ASP	-1	-0.891	-0.942	28.421	-0.115	-0.115	0.000	0.000	0.000	0.000
229	A	242	MET	0	0.017	0.009	26.827	0.000	0.000	0.000	0.000	0.000	0.000
230	A	243	SER	0	0.008	-0.007	25.284	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	244	ILE	0	0.015	-0.002	18.944	0.006	0.006	0.000	0.000	0.000	0.000
232	A	245	ASP	-1	-0.805	-0.909	22.423	-0.199	-0.199	0.000	0.000	0.000	0.000
233	A	246	ILE	0	-0.013	-0.007	24.336	0.006	0.006	0.000	0.000	0.000	0.000
234	A	247	ALA	0	0.020	0.010	23.455	0.006	0.006	0.000	0.000	0.000	0.000
235	A	248	LEU	0	-0.039	-0.017	17.868	0.006	0.006	0.000	0.000	0.000	0.000
236	A	249	MET	0	-0.014	-0.007	17.300	0.000	0.000	0.000	0.000	0.000	0.000
237	A	250	GLN	0	0.007	0.015	22.374	0.002	0.002	0.000	0.000	0.000	0.000
238	A	251	GLN	0	-0.062	-0.034	24.260	0.014	0.014	0.000	0.000	0.000	0.000
239	A	252	SER	0	-0.044	-0.013	19.292	0.000	0.000	0.000	0.000	0.000	0.000
240	A	253	HIS	0	0.003	-0.006	21.325	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	254	LYS	1	0.819	0.912	15.517	0.185	0.185	0.000	0.000	0.000	0.000
242	A	255	ILE	0	0.035	0.031	16.241	-0.041	-0.041	0.000	0.000	0.000	0.000
243	A	256	LYS	1	0.831	0.926	15.543	0.245	0.245	0.000	0.000	0.000	0.000
244	A	257	MET	0	-0.042	0.000	17.424	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	258	VAL	0	0.004	-0.003	14.585	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	259	GLU	-1	-0.841	-0.894	18.062	-0.194	-0.194	0.000	0.000	0.000	0.000
247	A	260	LEU	0	-0.023	-0.022	18.071	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	261	ASN	0	-0.040	-0.015	21.358	0.024	0.024	0.000	0.000	0.000	0.000
249	A	262	ALA	0	0.046	0.004	21.535	0.002	0.002	0.000	0.000	0.000	0.000
250	A	263	LYS	1	0.915	0.949	23.657	0.138	0.138	0.000	0.000	0.000	0.000
251	A	264	TRP	0	0.033	0.014	22.251	0.008	0.008	0.000	0.000	0.000	0.000
252	A	265	SER	0	-0.062	-0.038	25.388	0.015	0.015	0.000	0.000	0.000	0.000
253	A	266	ASP	-1	-0.849	-0.916	26.533	-0.169	-0.169	0.000	0.000	0.000	0.000

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