FMO DATABASE

FMODB ID: 6NGYZ

Calculation Name: 3KEA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KEA

Chain ID: A

ChEMBL ID:

UniProt ID: Q6IV60

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3644066.040093
FMO2-HF: Nuclear repulsion	3530112.93155
FMO2-HF: Total energy	-113953.108543
FMO2-MP2: Total energy	-114282.476054

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-0.533	0.405	1.133	-0.912	-1.16	-0.001

Interaction energy analysis for fragmet #1(A:0:GLY)

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 : -0.008

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	2	ASP	-1	-0.771	-0.890	3.845	-2.294	-1.486	-0.005	-0.337	-0.467	0.002
4	A	3	LEU	0	-0.047	-0.032	6.609	0.412	0.412	0.000	0.000	0.000	0.000
5	A	4	SER	0	-0.003	-0.015	10.093	0.270	0.270	0.000	0.000	0.000	0.000
6	A	5	ARG	1	0.938	0.963	9.249	1.241	1.241	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.006	0.020	13.665	0.091	0.091	0.000	0.000	0.000	0.000
8	A	7	ASN	0	0.032	0.020	15.093	0.082	0.082	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.061	-0.045	16.457	0.030	0.030	0.000	0.000	0.000	0.000
10	A	9	TRP	0	-0.035	0.009	11.239	0.081	0.081	0.000	0.000	0.000	0.000
11	A	10	LYS	1	1.029	0.997	17.803	0.188	0.188	0.000	0.000	0.000	0.000
12	A	11	SER	0	0.038	0.008	19.479	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.960	0.997	19.620	0.000	0.000	0.000	0.000	0.000	0.000
14	A	13	GLN	0	0.017	0.011	12.406	0.050	0.050	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.047	0.025	16.131	0.018	0.018	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.947	0.959	17.635	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.048	-0.022	15.871	0.034	0.034	0.000	0.000	0.000	0.000
18	A	17	PHE	0	0.076	0.037	10.308	0.036	0.036	0.000	0.000	0.000	0.000
19	A	18	LEU	0	-0.004	0.005	14.639	0.037	0.037	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.029	-0.005	17.226	0.012	0.012	0.000	0.000	0.000	0.000
21	A	20	SER	0	-0.082	-0.041	12.857	0.051	0.051	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.959	0.965	9.705	-1.047	-1.047	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.890	-0.972	8.745	0.928	0.928	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.053	-0.029	11.058	-0.114	-0.114	0.000	0.000	0.000	0.000
25	A	24	PHE	0	0.023	0.017	13.736	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.926	0.992	8.620	-0.486	-0.486	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.028	0.011	10.192	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.791	-0.871	6.483	-0.920	-0.920	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.026	-0.018	2.489	0.177	0.307	1.138	-0.575	-0.693	-0.003
30	A	29	HIS	0	-0.052	-0.013	5.494	0.352	0.352	0.000	0.000	0.000	0.000
31	A	30	GLY	0	-0.001	0.016	8.750	0.153	0.153	0.000	0.000	0.000	0.000
32	A	31	HIS	1	0.872	0.941	10.475	0.496	0.496	0.000	0.000	0.000	0.000
33	A	32	SER	0	0.042	0.010	11.040	-0.093	-0.093	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.031	-0.002	13.128	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.008	-0.006	14.665	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	35	TYR	0	0.065	0.040	15.578	0.006	0.006	0.000	0.000	0.000	0.000
37	A	36	TYR	0	-0.011	-0.048	10.205	0.036	0.036	0.000	0.000	0.000	0.000
38	A	37	ALA	0	-0.018	0.000	16.932	0.009	0.009	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.016	-0.007	19.804	0.015	0.015	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.012	-0.009	19.206	0.010	0.010	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.939	-0.959	20.430	-0.232	-0.232	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.013	-0.007	22.273	0.019	0.019	0.000	0.000	0.000	0.000
43	A	42	ASN	0	0.010	0.008	21.352	0.039	0.039	0.000	0.000	0.000	0.000
44	A	43	VAL	0	0.045	0.006	23.949	0.007	0.007	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.902	0.926	25.844	0.071	0.071	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.005	0.019	18.230	0.016	0.016	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.080	0.031	22.059	0.009	0.009	0.000	0.000	0.000	0.000
48	A	47	CYS	0	-0.011	-0.002	23.092	0.015	0.015	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.081	-0.030	21.719	0.015	0.015	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.012	0.014	17.563	0.014	0.014	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.002	0.000	21.111	0.016	0.016	0.000	0.000	0.000	0.000
52	A	51	ASN	0	-0.055	-0.032	24.005	0.012	0.012	0.000	0.000	0.000	0.000
53	A	52	ALA	0	-0.032	-0.009	20.709	0.010	0.010	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.006	0.004	21.692	0.017	0.017	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.012	-0.003	19.500	0.009	0.009	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.005	-0.005	20.326	0.001	0.001	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.914	0.967	22.692	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	57	ASN	0	-0.084	-0.045	17.957	0.031	0.031	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.015	0.015	17.874	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.012	-0.011	13.308	0.026	0.026	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.920	-0.976	17.712	0.026	0.026	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.042	-0.013	15.325	0.014	0.014	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.872	-0.899	16.968	-0.097	-0.097	0.000	0.000	0.000	0.000
64	A	63	PHE	0	0.049	0.025	19.717	0.014	0.014	0.000	0.000	0.000	0.000
65	A	64	PRO	0	0.027	0.001	21.580	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	65	LEU	0	0.013	0.013	23.403	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	66	HIS	0	0.026	0.007	25.556	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	67	GLN	0	-0.021	-0.008	19.887	0.005	0.005	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.007	-0.022	24.583	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.025	-0.009	26.789	0.001	0.001	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.034	-0.014	26.024	0.000	0.000	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.063	-0.022	25.015	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.924	-0.958	28.927	-0.081	-0.081	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.900	-0.947	30.587	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	74	THR	0	0.023	0.008	31.099	0.000	0.000	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.887	0.940	31.284	0.072	0.072	0.000	0.000	0.000	0.000
77	A	76	ILE	0	0.076	0.037	25.316	0.008	0.008	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.073	0.050	28.953	0.005	0.005	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.919	0.958	30.802	0.057	0.057	0.000	0.000	0.000	0.000
80	A	79	ILE	0	-0.050	-0.028	28.468	0.006	0.006	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.023	-0.004	25.075	0.007	0.007	0.000	0.000	0.000	0.000
82	A	81	LEU	0	0.006	0.006	29.147	0.007	0.007	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.056	-0.025	32.606	0.005	0.005	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.083	-0.040	28.620	0.005	0.005	0.000	0.000	0.000	0.000
85	A	84	GLY	0	-0.022	-0.003	30.315	0.005	0.005	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.045	-0.016	25.818	0.002	0.002	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.853	-0.929	30.104	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	87	ASP	-1	-0.882	-0.968	31.533	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.065	-0.028	33.686	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	89	GLN	0	0.008	0.016	26.095	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	90	PHE	0	-0.049	-0.035	30.410	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.712	-0.837	25.314	-0.062	-0.062	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.929	-0.971	23.420	-0.067	-0.067	0.000	0.000	0.000	0.000
94	A	93	LYS	1	0.914	0.961	24.486	0.100	0.100	0.000	0.000	0.000	0.000
95	A	94	GLY	0	-0.077	-0.051	28.266	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	ASN	0	0.022	0.008	29.329	0.009	0.009	0.000	0.000	0.000	0.000
97	A	96	THR	0	0.065	0.029	30.290	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.040	0.006	30.040	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.029	-0.007	31.053	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	99	TYR	0	0.018	0.020	30.952	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	100	TYR	0	-0.011	-0.032	27.183	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	101	ALA	0	-0.029	0.001	31.069	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	102	VAL	0	-0.032	-0.025	33.362	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.879	-0.915	30.735	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.048	-0.022	30.293	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	105	GLY	0	0.029	0.031	32.373	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	106	ASN	0	-0.022	-0.010	31.374	0.002	0.002	0.000	0.000	0.000	0.000
108	A	107	MET	0	0.065	0.031	35.606	0.005	0.005	0.000	0.000	0.000	0.000
109	A	108	GLN	0	-0.008	-0.018	37.418	0.005	0.005	0.000	0.000	0.000	0.000
110	A	109	THR	0	0.032	0.006	32.803	0.004	0.004	0.000	0.000	0.000	0.000
111	A	110	VAL	0	0.024	0.022	36.072	0.004	0.004	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.900	0.935	38.298	0.048	0.048	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.092	-0.026	35.096	0.004	0.004	0.000	0.000	0.000	0.000
114	A	113	PHE	0	0.029	-0.007	31.963	0.003	0.003	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.029	0.018	38.183	0.003	0.003	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.953	0.977	41.718	0.036	0.036	0.000	0.000	0.000	0.000
117	A	116	LYS	1	0.835	0.944	36.553	0.027	0.027	0.000	0.000	0.000	0.000
118	A	117	ASN	0	0.031	-0.002	40.018	0.004	0.004	0.000	0.000	0.000	0.000
119	A	118	TRP	0	0.116	0.057	41.547	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.947	0.974	43.102	0.013	0.013	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.038	-0.002	36.643	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	MET	0	-0.045	-0.003	38.796	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	122	PHE	0	-0.014	-0.019	40.911	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	123	TYR	0	-0.029	-0.004	37.237	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.081	0.022	35.536	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.913	0.965	32.453	0.017	0.017	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.041	-0.015	35.736	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.096	0.039	38.547	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	TRP	0	-0.013	-0.019	38.682	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.874	0.947	31.824	0.039	0.039	0.000	0.000	0.000	0.000
131	A	130	THR	0	-0.033	0.017	35.856	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	131	SER	0	0.040	0.005	36.908	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	PHE	0	0.042	0.013	38.219	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	TYR	0	0.022	0.007	39.567	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	HIS	0	-0.050	-0.047	34.017	0.004	0.004	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.030	0.011	38.667	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	136	VAL	0	0.003	-0.001	40.661	0.000	0.000	0.000	0.000	0.000	0.000
138	A	137	MET	0	-0.080	-0.035	37.376	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.010	-0.010	36.020	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	ASN	0	-0.022	-0.011	40.220	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.831	-0.915	40.313	-0.057	-0.057	0.000	0.000	0.000	0.000
142	A	141	VAL	0	0.058	0.006	42.804	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	SER	0	-0.001	0.000	43.785	0.003	0.003	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.049	-0.021	38.840	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	VAL	0	0.006	0.004	43.158	0.002	0.002	0.000	0.000	0.000	0.000
146	A	145	SER	0	0.018	0.013	45.574	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	TYR	0	-0.012	-0.012	42.956	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	PHE	0	-0.020	-0.014	39.695	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	LEU	0	0.033	0.006	45.846	0.002	0.002	0.000	0.000	0.000	0.000
150	A	149	SER	0	-0.104	-0.043	48.777	0.002	0.002	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.940	-0.981	46.161	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.083	-0.029	47.963	0.001	0.001	0.000	0.000	0.000	0.000
153	A	152	PRO	0	-0.036	-0.002	49.709	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	SER	0	0.078	0.016	52.720	0.000	0.000	0.000	0.000	0.000	0.000
155	A	154	THR	0	-0.065	-0.036	53.368	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	PHE	0	-0.090	-0.045	47.721	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	ASP	-1	-0.861	-0.915	52.868	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.016	-0.006	47.518	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	ALA	0	0.029	0.013	48.001	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.042	-0.030	43.282	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.052	0.027	47.528	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	LEU	0	0.026	0.023	49.376	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	SER	0	0.013	-0.010	45.044	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	163	CYS	0	-0.031	-0.005	46.143	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	164	ILE	0	0.073	0.035	47.246	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	165	HIS	0	-0.055	-0.015	46.698	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.033	-0.017	43.309	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	THR	0	0.030	0.017	46.722	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.002	-0.008	48.664	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.847	0.925	45.387	0.034	0.034	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.075	-0.044	44.450	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	171	GLY	0	0.069	0.052	47.933	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	172	HIS	0	-0.033	-0.016	44.495	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	VAL	0	0.082	0.022	49.738	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	ASP	-1	-0.863	-0.935	50.809	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	175	MET	0	-0.056	-0.009	45.205	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	MET	0	-0.021	-0.013	50.059	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	ILE	0	0.028	0.012	52.912	0.001	0.001	0.000	0.000	0.000	0.000
179	A	178	LEU	0	0.002	0.015	49.302	0.001	0.001	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.047	-0.026	48.823	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	LEU	0	0.007	0.002	52.832	0.002	0.002	0.000	0.000	0.000	0.000
182	A	181	ASP	-1	-0.803	-0.869	56.119	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	182	TYR	0	-0.022	-0.016	52.998	0.001	0.001	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.048	-0.032	55.255	0.001	0.001	0.000	0.000	0.000	0.000
185	A	184	THR	0	0.010	-0.006	57.252	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	SER	0	-0.056	-0.025	57.929	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	THR	0	-0.088	-0.032	55.845	0.001	0.001	0.000	0.000	0.000	0.000
188	A	187	ASN	0	0.015	0.012	59.166	0.001	0.001	0.000	0.000	0.000	0.000
189	A	188	THR	0	-0.024	-0.024	61.131	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	ASN	0	-0.033	-0.019	62.693	0.001	0.001	0.000	0.000	0.000	0.000
191	A	190	ASN	0	-0.065	-0.029	65.052	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	SER	0	0.014	0.028	63.627	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.011	0.011	65.051	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.005	-0.006	59.615	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	PHE	0	-0.020	-0.005	56.364	0.000	0.000	0.000	0.000	0.000	0.000
196	A	195	ILE	0	0.028	0.005	56.215	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.013	0.030	53.492	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	ASP	-1	-0.886	-0.984	52.523	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	198	ILE	0	0.095	0.058	55.349	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	199	LYS	1	0.944	0.960	54.235	0.023	0.023	0.000	0.000	0.000	0.000
201	A	200	LEU	0	-0.010	-0.001	51.122	0.000	0.000	0.000	0.000	0.000	0.000
202	A	201	ALA	0	0.009	0.006	55.791	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	202	ILE	0	-0.031	-0.020	57.077	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.928	-0.960	56.896	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	204	ASN	0	-0.080	-0.043	52.891	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	LYS	1	0.808	0.922	56.689	0.023	0.023	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.868	-0.905	54.690	-0.033	-0.033	0.000	0.000	0.000	0.000
208	A	207	ILE	0	0.020	-0.009	57.821	0.001	0.001	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.909	-0.947	56.136	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	209	MET	0	-0.011	0.001	52.451	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.044	-0.033	57.354	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	GLN	0	-0.015	-0.020	60.685	0.000	0.000	0.000	0.000	0.000	0.000
213	A	212	ALA	0	0.012	0.012	58.223	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	LEU	0	0.004	-0.011	56.993	0.001	0.001	0.000	0.000	0.000	0.000
215	A	214	PHE	0	-0.021	-0.027	60.324	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.890	0.952	62.323	0.024	0.024	0.000	0.000	0.000	0.000
217	A	216	TYR	0	-0.030	-0.025	59.152	0.000	0.000	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.856	-0.923	63.621	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	218	ILE	0	-0.049	-0.012	61.095	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	ASN	0	0.035	0.003	62.980	0.001	0.001	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.013	0.005	63.809	0.000	0.000	0.000	0.000	0.000	0.000
222	A	221	TYR	0	0.007	-0.040	66.102	0.000	0.000	0.000	0.000	0.000	0.000
223	A	222	SER	0	-0.067	-0.035	62.445	0.000	0.000	0.000	0.000	0.000	0.000
224	A	223	ALA	0	0.015	-0.001	62.028	0.000	0.000	0.000	0.000	0.000	0.000
225	A	224	ASN	0	-0.039	-0.006	63.407	0.000	0.000	0.000	0.000	0.000	0.000
226	A	225	LEU	0	0.081	0.026	63.069	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.859	-0.951	66.558	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	227	ASN	0	-0.061	-0.059	66.115	0.001	0.001	0.000	0.000	0.000	0.000
229	A	228	VAL	0	0.022	0.043	63.997	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	LEU	0	-0.076	-0.039	67.425	0.000	0.000	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.058	-0.036	70.671	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	ASP	-1	-0.886	-0.925	66.512	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	232	ASP	-1	-0.785	-0.906	66.084	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	233	ALA	0	-0.006	-0.002	68.157	0.000	0.000	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.922	-0.970	66.255	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	235	ILE	0	0.042	0.010	62.686	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	ALA	0	-0.041	-0.016	66.992	0.000	0.000	0.000	0.000	0.000	0.000
238	A	237	LYS	1	0.935	0.946	69.921	0.017	0.017	0.000	0.000	0.000	0.000
239	A	238	MET	0	0.000	0.022	64.134	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	ILE	0	0.006	0.012	66.279	0.000	0.000	0.000	0.000	0.000	0.000
241	A	240	ILE	0	-0.045	-0.033	69.204	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	GLU	-1	-0.947	-0.987	71.452	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	242	LYS	1	0.877	0.960	66.682	0.018	0.018	0.000	0.000	0.000	0.000
244	A	243	HIS	0	0.008	0.000	70.904	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	VAL	0	-0.068	-0.038	72.846	0.001	0.001	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.884	-0.924	70.680	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	246	TYR	0	0.017	-0.019	66.612	0.000	0.000	0.000	0.000	0.000	0.000
248	A	247	LYS	1	0.820	0.908	73.655	0.013	0.013	0.000	0.000	0.000	0.000
249	A	248	SER	0	-0.070	-0.044	76.890	0.001	0.001	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.825	-0.895	72.536	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	250	SER	0	-0.082	-0.053	75.992	0.000	0.000	0.000	0.000	0.000	0.000
252	A	251	TYR	0	-0.033	0.003	67.132	0.000	0.000	0.000	0.000	0.000	0.000
253	A	252	THR	0	0.016	-0.031	70.545	0.000	0.000	0.000	0.000	0.000	0.000
254	A	253	LYS	1	0.904	0.975	73.296	0.011	0.011	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.955	-0.985	76.778	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.017	0.005	69.974	0.000	0.000	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.884	-0.957	73.084	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	257	ILE	0	-0.063	-0.033	67.549	0.000	0.000	0.000	0.000	0.000	0.000
259	A	258	VAL	0	0.041	0.044	71.858	0.000	0.000	0.000	0.000	0.000	0.000
260	A	259	LYS	1	0.862	0.953	73.985	0.009	0.009	0.000	0.000	0.000	0.000
261	A	260	ASN	0	-0.057	-0.012	75.119	0.000	0.000	0.000	0.000	0.000	0.000
262	A	261	ASN	0	-0.022	-0.022	73.208	0.000	0.000	0.000	0.000	0.000	0.000
263	A	262	LYS	1	0.867	0.940	71.341	0.012	0.012	0.000	0.000	0.000	0.000
264	A	263	LEU	0	0.095	0.042	70.069	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	ASP	-1	-0.784	-0.871	74.193	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	265	GLU	-1	-0.932	-0.959	76.841	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	266	ILE	0	0.081	0.028	73.640	0.000	0.000	0.000	0.000	0.000	0.000
268	A	267	ILE	0	-0.010	-0.013	74.756	0.000	0.000	0.000	0.000	0.000	0.000
269	A	268	SER	0	-0.062	-0.016	78.119	0.000	0.000	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.964	0.983	78.436	0.011	0.011	0.000	0.000	0.000	0.000
271	A	270	ASN	0	-0.028	-0.008	77.657	0.000	0.000	0.000	0.000	0.000	0.000
272	A	271	LYS	1	0.951	0.979	80.466	0.013	0.013	0.000	0.000	0.000	0.000
273	A	272	GLU	-1	-0.899	-0.961	75.507	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	273	LEU	0	0.064	0.040	74.563	0.000	0.000	0.000	0.000	0.000	0.000
275	A	274	ARG	1	0.908	0.934	77.884	0.012	0.012	0.000	0.000	0.000	0.000
276	A	275	LEU	0	-0.053	-0.008	79.520	0.000	0.000	0.000	0.000	0.000	0.000
277	A	276	MET	0	-0.017	-0.013	74.026	0.000	0.000	0.000	0.000	0.000	0.000
278	A	277	TYR	0	0.063	0.037	77.890	0.000	0.000	0.000	0.000	0.000	0.000
279	A	278	VAL	0	-0.010	-0.008	79.067	0.000	0.000	0.000	0.000	0.000	0.000
280	A	279	ASN	0	-0.081	-0.060	79.332	0.000	0.000	0.000	0.000	0.000	0.000
281	A	280	CYS	0	-0.035	0.020	76.315	0.000	0.000	0.000	0.000	0.000	0.000
282	A	281	VAL	0	-0.015	0.012	78.483	0.000	0.000	0.000	0.000	0.000	0.000
283	A	282	LYS	1	0.937	0.982	81.093	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)