FMO DATABASE

FMODB ID: KG5Q3

Calculation Name: 3PKV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PKV

Chain ID: A

ChEMBL ID:

UniProt ID: E3SET7

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2695701.104864
FMO2-HF: Nuclear repulsion	2610519.478488
FMO2-HF: Total energy	-85181.626376
FMO2-MP2: Total energy	-85433.621437

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:THR)

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

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.
-33.224	-35.444	26.492	-12.846	-11.422	-0.048

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.045

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	ILE	0	0.042	0.009	3.502	-0.071	3.256	0.014	-1.818	-1.522	0.007
4	A	5	LYS	1	0.797	0.901	6.177	-0.307	-0.307	0.000	0.000	0.000	0.000
5	A	6	GLN	0	-0.041	-0.038	7.583	0.007	0.007	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.010	0.016	10.199	0.216	0.216	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.014	-0.006	12.254	-0.073	-0.073	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.003	0.006	14.708	0.043	0.043	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.010	-0.017	17.820	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.058	0.005	21.535	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.019	-0.012	24.345	0.007	0.007	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.846	-0.909	27.036	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.043	0.020	24.697	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.881	-0.930	27.628	-0.077	-0.077	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.833	0.890	29.969	0.077	0.077	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.048	0.043	21.981	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.046	0.037	25.861	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.015	-0.004	26.996	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.005	-0.006	23.524	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.036	-0.034	20.637	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.040	-0.022	24.682	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.096	-0.048	26.898	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.010	0.016	22.954	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.032	-0.027	20.059	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.023	0.022	23.873	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.007	-0.022	24.782	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.049	-0.013	23.390	0.031	0.031	0.000	0.000	0.000	0.000
28	A	29	HIS	0	-0.070	-0.031	20.253	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.011	-0.005	20.405	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	31	HIS	0	-0.036	-0.006	21.683	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.914	-0.957	23.180	-0.094	-0.094	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.077	-0.048	21.652	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.013	-0.014	26.426	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.852	-0.919	25.548	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.003	-0.009	22.295	0.010	0.010	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.011	0.009	22.587	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.011	-0.003	17.654	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.009	0.009	17.369	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.025	-0.021	12.863	0.074	0.074	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.006	-0.016	13.938	0.033	0.033	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.081	0.049	13.119	-0.155	-0.155	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.073	-0.044	7.835	0.153	0.153	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.027	-0.015	8.630	-0.139	-0.139	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.035	0.006	10.663	0.160	0.160	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.026	0.010	12.639	0.046	0.046	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.004	0.000	15.304	0.023	0.023	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.023	0.009	17.871	0.034	0.034	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.846	0.905	20.287	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.047	0.018	22.928	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.038	-0.012	25.223	0.015	0.015	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.004	0.007	26.090	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.850	-0.923	28.640	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.068	-0.035	31.863	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.084	-0.043	27.232	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.899	0.926	27.486	0.032	0.032	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.021	-0.003	22.160	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.043	-0.011	21.665	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.030	-0.040	16.402	0.022	0.022	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.041	-0.016	14.633	0.024	0.024	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.005	-0.015	13.562	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.031	0.034	13.215	0.013	0.013	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.006	-0.012	12.562	-0.134	-0.134	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.007	0.003	8.971	0.360	0.360	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.003	-0.001	13.259	0.030	0.030	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.037	0.010	15.269	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.021	0.029	16.430	0.059	0.059	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.016	-0.019	17.765	0.009	0.009	0.000	0.000	0.000	0.000
68	A	69	HIS	0	0.006	-0.014	19.625	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.001	0.017	20.635	0.014	0.014	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.020	-0.009	22.176	0.017	0.017	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.864	-0.927	24.448	-0.308	-0.308	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.019	0.009	22.291	0.009	0.009	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.821	0.879	23.295	0.222	0.222	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.020	-0.010	25.480	0.017	0.017	0.000	0.000	0.000	0.000
75	A	76	TRP	0	-0.025	-0.005	21.822	0.007	0.007	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.026	0.009	22.281	0.010	0.010	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.038	-0.028	25.690	0.020	0.020	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.040	-0.009	29.004	0.017	0.017	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.056	-0.037	26.440	0.010	0.010	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.019	-0.018	28.996	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.968	-0.974	29.822	-0.146	-0.146	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.031	-0.008	26.302	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.032	-0.007	24.446	0.013	0.013	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.022	-0.027	27.687	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.777	-0.857	26.653	-0.098	-0.098	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.087	-0.053	28.979	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.948	-0.969	32.032	-0.093	-0.093	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.945	-0.953	29.259	-0.144	-0.144	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.797	-0.899	28.697	-0.187	-0.187	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.009	0.006	25.047	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.022	0.017	22.529	0.022	0.022	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.041	-0.038	20.880	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.001	-0.001	18.196	0.044	0.044	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.028	-0.004	18.804	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.088	-0.030	13.761	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.044	0.018	12.013	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.041	0.007	15.112	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.030	0.016	15.556	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.050	-0.003	17.696	0.067	0.067	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.009	-0.029	17.929	-0.062	-0.062	0.000	0.000	0.000	0.000
101	A	102	CYS	0	-0.050	-0.011	20.397	0.043	0.043	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.008	-0.019	19.072	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.027	0.027	22.823	0.019	0.019	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.914	-0.951	23.281	-0.126	-0.126	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.712	-0.822	22.275	-0.161	-0.161	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.021	-0.027	25.147	0.017	0.017	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.040	-0.052	23.946	0.020	0.020	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.002	-0.008	25.522	0.016	0.016	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.066	-0.046	19.918	0.021	0.021	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.030	0.019	19.804	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.023	-0.004	18.752	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.734	-0.845	17.064	-0.396	-0.396	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.049	-0.012	17.136	-0.067	-0.067	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.042	0.011	13.536	0.038	0.038	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.055	-0.035	15.377	-0.084	-0.084	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.899	0.939	9.758	1.269	1.269	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.066	-0.046	15.006	0.018	0.018	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.046	-0.037	15.599	0.045	0.045	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.024	0.003	10.199	0.017	0.017	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.064	0.032	10.616	-0.252	-0.252	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.013	0.005	11.933	0.126	0.126	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.018	0.006	14.722	0.028	0.028	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.059	-0.035	16.196	0.007	0.007	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.944	-0.959	19.816	-0.268	-0.268	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.860	0.911	19.150	0.524	0.524	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.002	0.008	24.061	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.013	0.011	19.315	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.034	-0.040	22.441	0.026	0.026	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.085	0.042	21.716	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.881	-0.929	20.095	-0.404	-0.404	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.061	-0.011	18.440	-0.081	-0.081	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.007	0.011	16.431	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.032	-0.022	11.822	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.032	0.022	8.458	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.012	-0.003	9.111	0.200	0.200	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.001	-0.004	8.280	-0.398	-0.398	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.878	-0.961	9.352	-0.513	-0.513	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.011	0.015	8.817	0.043	0.043	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.003	0.006	11.289	0.019	0.019	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.006	-0.008	10.088	0.050	0.050	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.015	0.007	13.678	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.014	-0.024	16.627	0.019	0.019	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.041	-0.054	18.647	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.896	-0.945	19.787	0.233	0.233	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.010	0.011	16.886	0.038	0.038	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.899	-0.942	16.615	0.279	0.279	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.033	-0.022	17.097	0.073	0.073	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.014	0.000	14.018	0.067	0.067	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.035	0.013	12.612	0.108	0.108	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.041	-0.034	12.412	0.097	0.097	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.786	0.869	12.951	-0.358	-0.358	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.022	0.011	7.472	0.145	0.145	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.879	0.944	8.235	-0.486	-0.486	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.068	-0.042	10.324	0.089	0.089	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.032	-0.001	7.776	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.991	-0.994	6.819	1.953	1.953	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.003	0.014	3.497	0.166	0.507	0.007	-0.047	-0.300	0.000
158	A	159	PRO	0	-0.029	-0.015	4.869	-0.323	-0.323	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.040	0.012	7.807	-0.224	-0.224	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.915	0.963	10.967	-0.170	-0.170	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.055	0.010	14.445	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.926	-0.959	16.626	0.229	0.229	0.000	0.000	0.000	0.000
163	A	164	GLN	0	-0.059	-0.041	17.008	-0.042	-0.042	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.040	0.001	14.028	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.875	-0.942	18.083	0.088	0.088	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.005	-0.012	20.231	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.025	-0.015	21.523	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.044	-0.027	21.466	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.036	-0.016	16.404	0.021	0.021	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.023	-0.007	14.821	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.007	0.007	12.378	0.006	0.006	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.032	-0.016	7.537	0.044	0.044	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.022	0.009	5.773	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.900	-0.959	5.602	0.217	0.217	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.089	-0.044	4.658	-1.524	-1.463	-0.001	-0.003	-0.056	0.000
176	A	177	ASP	-1	-0.868	-0.945	5.661	-3.443	-3.443	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.007	0.033	2.657	-0.112	0.445	0.221	-0.194	-0.584	-0.001
178	A	179	PHE	0	-0.036	-0.021	6.175	0.220	0.220	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.003	0.001	6.159	0.075	0.075	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.015	-0.008	9.095	0.050	0.050	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.010	0.009	12.386	0.031	0.031	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.042	0.008	14.118	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.006	0.024	17.891	0.015	0.015	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.012	-0.013	21.116	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	186	GLY	0	-0.028	-0.021	23.124	0.004	0.004	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.925	0.963	24.033	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.780	0.866	24.543	0.087	0.087	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.031	0.013	16.468	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.029	-0.019	22.196	0.003	0.003	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.008	-0.012	23.045	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.064	0.047	24.300	0.006	0.006	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.912	-0.957	26.235	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.824	0.931	25.046	0.070	0.070	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.000	-0.009	25.380	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.019	-0.003	21.262	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.003	-0.011	22.285	0.013	0.013	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.016	0.006	20.563	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	199	TYR	0	0.015	0.010	20.034	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.006	0.016	18.802	0.014	0.014	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.002	0.017	12.731	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	202	GLN	0	-0.023	-0.018	13.630	0.008	0.008	0.000	0.000	0.000	0.000
202	A	203	MET	0	0.025	0.021	6.308	-0.243	-0.243	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.808	-0.876	7.641	0.295	0.295	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.032	0.009	2.337	-3.674	-2.037	1.980	-1.087	-2.530	0.013
205	A	206	ASP	-1	-0.790	-0.856	1.567	-23.585	-34.412	23.880	-8.441	-4.612	-0.070
206	A	207	ASN	0	-0.007	-0.006	2.525	-2.151	0.451	0.390	-1.231	-1.760	0.003
207	A	208	GLY	0	-0.024	-0.009	4.116	0.079	0.161	0.001	-0.025	-0.058	0.000
208	A	209	VAL	0	-0.028	-0.002	5.233	-0.500	-0.500	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.001	0.011	7.018	0.018	0.018	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.012	0.000	8.072	-0.061	-0.061	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.014	0.003	11.298	-0.090	-0.090	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.012	0.016	14.090	0.038	0.038	0.000	0.000	0.000	0.000
213	A	214	THR	0	0.028	0.009	16.343	-0.035	-0.035	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.834	-0.920	19.903	0.149	0.149	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.024	-0.030	22.889	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.003	0.007	19.759	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.816	-0.870	18.456	0.318	0.318	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.036	0.028	11.133	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.014	-0.010	14.979	0.011	0.011	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.004	-0.006	9.835	0.040	0.040	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.047	-0.023	12.383	-0.119	-0.119	0.000	0.000	0.000	0.000

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