FMO DATABASE

FMODB ID: 769QK

Calculation Name: 2Z2U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z2U

Chain ID: A

ChEMBL ID:

UniProt ID: Q57705

Base Structure: X-ray

Registration Date: 2023-09-24

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4417427.039543
FMO2-HF: Nuclear repulsion	4299545.469054
FMO2-HF: Total energy	-117881.570489
FMO2-MP2: Total energy	-118222.641958

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:MET)

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

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.
-1.643	0.205	5.66	-0.797	-6.713	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.007

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	PRO	0	0.032	0.018	3.804	0.966	2.707	-0.026	-0.804	-0.911	0.000
4	A	4	GLU	-1	-0.848	-0.935	6.898	0.814	0.814	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.846	-0.915	8.212	0.185	0.185	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.014	0.004	8.655	-0.074	-0.074	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.081	0.033	5.988	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.857	0.926	8.523	-0.560	-0.560	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.032	-0.016	11.820	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.036	0.022	8.889	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.904	0.954	9.882	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.949	1.001	12.859	-0.090	-0.090	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.016	-0.014	15.080	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.803	0.881	15.885	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.008	0.004	11.481	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.072	-0.021	11.696	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.014	-0.033	5.305	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.811	-0.899	6.308	0.136	0.136	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.057	0.040	3.033	0.402	-0.903	2.962	-0.530	-1.127	0.003
20	A	20	HIS	0	-0.028	-0.020	3.472	-1.248	-2.092	2.177	0.964	-2.297	-0.010
21	A	21	THR	0	0.031	0.019	4.396	-1.231	-1.180	0.024	0.038	-0.114	0.000
22	A	22	ALA	0	-0.017	-0.017	7.823	-0.120	-0.120	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.012	0.002	10.352	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.926	0.978	13.907	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.022	0.026	16.491	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.074	0.041	20.062	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.012	0.006	22.610	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	TRP	0	-0.022	-0.043	24.533	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.014	-0.011	24.007	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.985	1.003	25.948	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.958	0.982	28.224	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.825	0.949	29.971	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.055	-0.029	27.491	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.022	-0.027	31.031	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.888	-0.956	33.274	0.022	0.022	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.802	-0.882	34.735	0.018	0.018	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.808	0.908	33.737	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.009	-0.012	32.800	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.054	-0.019	29.206	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.074	0.028	26.472	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.891	0.958	24.302	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.052	-0.018	30.026	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.808	0.890	32.893	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.016	0.009	31.784	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.017	-0.054	29.547	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.003	0.027	33.291	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.044	-0.007	27.478	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.803	-0.908	30.349	0.022	0.022	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.031	0.009	27.959	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.034	-0.032	26.782	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.811	0.909	26.521	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.017	0.002	23.090	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.007	0.013	17.807	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.030	-0.005	17.828	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.029	-0.025	14.061	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.031	-0.016	10.655	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.059	0.052	9.949	0.045	0.045	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.082	0.047	8.200	0.265	0.265	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.043	-0.020	6.492	-0.182	-0.182	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.026	-0.015	5.315	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.011	0.010	2.696	-0.460	0.428	0.164	-0.169	-0.884	0.000
62	A	62	CYS	0	-0.024	-0.029	9.533	0.083	0.083	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.072	0.057	13.336	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.063	0.054	16.264	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.012	-0.007	16.535	0.000	0.000	0.000	0.000	0.000	0.000
66	A	82	SER	0	0.031	0.002	12.161	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	83	GLN	0	-0.009	-0.009	12.572	0.017	0.017	0.000	0.000	0.000	0.000
68	A	84	ILE	0	-0.053	-0.015	5.975	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	85	LYS	1	0.982	0.994	7.687	0.391	0.391	0.000	0.000	0.000	0.000
70	A	86	GLU	-1	-0.826	-0.920	6.899	-0.150	-0.150	0.000	0.000	0.000	0.000
71	A	87	PRO	0	-0.059	-0.018	3.710	-0.609	-0.026	0.345	-0.197	-0.731	0.000
72	A	88	LYS	1	0.939	0.970	3.548	0.808	1.287	0.016	-0.081	-0.414	0.000
73	A	89	TRP	0	-0.029	-0.038	5.056	-0.087	0.023	-0.001	-0.003	-0.106	0.000
74	A	90	GLU	-1	-0.853	-0.945	4.516	-0.315	-0.170	-0.001	-0.015	-0.129	0.000
75	A	91	GLU	-1	-0.875	-0.927	7.490	0.004	0.004	0.000	0.000	0.000	0.000
76	A	92	PRO	0	0.051	0.026	11.112	0.046	0.046	0.000	0.000	0.000	0.000
77	A	93	GLU	-1	-0.864	-0.952	13.453	0.048	0.048	0.000	0.000	0.000	0.000
78	A	94	VAL	0	-0.011	-0.003	9.220	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	95	VAL	0	-0.029	-0.009	8.858	0.050	0.050	0.000	0.000	0.000	0.000
80	A	96	TYR	0	-0.006	-0.014	11.083	0.004	0.004	0.000	0.000	0.000	0.000
81	A	97	GLU	-1	-0.868	-0.948	13.859	0.038	0.038	0.000	0.000	0.000	0.000
82	A	98	LYS	1	0.789	0.915	6.543	-0.301	-0.301	0.000	0.000	0.000	0.000
83	A	99	ILE	0	-0.011	-0.017	12.315	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	100	LEU	0	0.016	0.006	14.141	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	101	ALA	0	-0.005	0.006	14.792	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	102	MET	0	-0.080	-0.024	9.683	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	103	HIS	0	0.016	0.000	14.791	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	104	LYS	1	0.887	0.938	17.936	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	105	ARG	1	0.983	0.996	15.056	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	106	ILE	0	-0.051	-0.025	16.415	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	107	ILE	0	-0.011	-0.010	19.788	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	108	MET	0	0.023	0.017	21.995	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	109	GLY	0	-0.010	0.000	22.847	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	110	TYR	0	-0.041	-0.034	24.155	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	111	ALA	0	0.020	0.015	26.919	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	112	GLY	0	-0.032	-0.008	28.322	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	113	VAL	0	-0.021	-0.011	29.622	0.000	0.000	0.000	0.000	0.000	0.000
98	A	114	LEU	0	0.049	0.043	31.904	0.000	0.000	0.000	0.000	0.000	0.000
99	A	115	ASP	-1	-0.853	-0.924	33.647	0.018	0.018	0.000	0.000	0.000	0.000
100	A	116	ARG	1	0.825	0.916	34.401	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	117	VAL	0	-0.057	-0.033	30.836	0.000	0.000	0.000	0.000	0.000	0.000
102	A	118	GLY	0	0.042	0.029	34.229	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	119	GLU	-1	-0.900	-0.986	34.338	0.013	0.013	0.000	0.000	0.000	0.000
104	A	120	LYS	1	0.909	0.968	34.265	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	121	LYS	1	0.868	0.927	32.333	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	122	PHE	0	0.023	0.012	27.256	0.002	0.002	0.000	0.000	0.000	0.000
107	A	123	LYS	1	0.941	0.966	29.073	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	124	GLU	-1	-0.863	-0.942	29.671	0.020	0.020	0.000	0.000	0.000	0.000
109	A	125	ALA	0	0.015	0.013	26.356	0.002	0.002	0.000	0.000	0.000	0.000
110	A	126	LEU	0	-0.048	-0.013	24.658	0.004	0.004	0.000	0.000	0.000	0.000
111	A	127	GLU	-1	-0.906	-0.940	25.475	0.019	0.019	0.000	0.000	0.000	0.000
112	A	128	PRO	0	-0.003	-0.007	22.208	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	129	LYS	1	0.922	0.967	25.131	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	130	HIS	0	0.005	0.008	24.895	0.001	0.001	0.000	0.000	0.000	0.000
115	A	131	VAL	0	0.045	0.026	18.398	0.002	0.002	0.000	0.000	0.000	0.000
116	A	132	ALA	0	-0.029	-0.020	20.410	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	133	ILE	0	0.022	0.004	15.329	0.007	0.007	0.000	0.000	0.000	0.000
118	A	134	SER	0	-0.005	-0.023	17.619	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	135	LEU	0	-0.120	-0.027	13.285	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	136	SER	0	-0.017	-0.040	11.600	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	137	GLY	0	0.023	0.048	11.738	0.030	0.030	0.000	0.000	0.000	0.000
122	A	138	GLU	-1	-0.717	-0.795	12.702	0.059	0.059	0.000	0.000	0.000	0.000
123	A	139	PRO	0	-0.027	-0.030	13.317	0.037	0.037	0.000	0.000	0.000	0.000
124	A	140	THR	0	-0.018	-0.053	14.245	0.027	0.027	0.000	0.000	0.000	0.000
125	A	141	LEU	0	-0.022	0.001	12.194	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	142	TYR	0	-0.075	-0.041	9.253	0.021	0.021	0.000	0.000	0.000	0.000
127	A	143	PRO	0	0.021	0.004	10.960	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	144	TYR	0	0.019	0.020	10.284	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	145	LEU	0	-0.014	-0.010	14.741	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	146	ASP	-1	-0.778	-0.889	16.255	0.030	0.030	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.872	-0.937	17.035	0.035	0.035	0.000	0.000	0.000	0.000
132	A	148	LEU	0	-0.001	0.001	13.487	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	149	ILE	0	-0.038	-0.016	17.116	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	150	LYS	1	0.851	0.905	20.267	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	151	ILE	0	0.019	0.019	17.078	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	152	PHE	0	0.006	-0.008	16.428	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	153	HIS	0	-0.028	0.006	21.557	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	154	LYS	1	0.940	0.983	23.169	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	155	ASN	0	-0.091	-0.050	21.625	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	156	GLY	0	0.001	0.007	25.021	0.000	0.000	0.000	0.000	0.000	0.000
141	A	157	PHE	0	-0.034	-0.018	21.885	0.002	0.002	0.000	0.000	0.000	0.000
142	A	158	THR	0	0.029	0.031	25.364	0.000	0.000	0.000	0.000	0.000	0.000
143	A	159	THR	0	-0.001	-0.050	21.695	0.004	0.004	0.000	0.000	0.000	0.000
144	A	160	PHE	0	-0.047	-0.019	22.581	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	161	VAL	0	0.015	0.013	18.756	0.009	0.009	0.000	0.000	0.000	0.000
146	A	162	VAL	0	-0.012	-0.004	19.885	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	163	SER	0	-0.020	-0.034	19.087	0.005	0.005	0.000	0.000	0.000	0.000
148	A	164	ASN	0	0.001	-0.016	17.845	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	165	GLY	0	0.065	0.014	21.355	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	166	ILE	0	-0.045	0.001	19.577	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	167	LEU	0	-0.023	-0.014	17.150	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	168	THR	0	0.033	0.006	21.614	0.005	0.005	0.000	0.000	0.000	0.000
153	A	169	ASP	-1	-0.807	-0.879	22.939	0.013	0.013	0.000	0.000	0.000	0.000
154	A	170	VAL	0	0.009	0.001	18.270	0.002	0.002	0.000	0.000	0.000	0.000
155	A	171	ILE	0	-0.020	-0.014	21.580	0.004	0.004	0.000	0.000	0.000	0.000
156	A	172	GLU	-1	-0.864	-0.947	23.721	0.009	0.009	0.000	0.000	0.000	0.000
157	A	173	LYS	1	0.813	0.909	23.693	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	174	ILE	0	-0.029	0.017	20.155	0.002	0.002	0.000	0.000	0.000	0.000
159	A	175	GLU	-1	-0.810	-0.911	23.493	0.018	0.018	0.000	0.000	0.000	0.000
160	A	176	PRO	0	-0.012	0.001	23.014	0.000	0.000	0.000	0.000	0.000	0.000
161	A	177	THR	0	-0.054	-0.031	25.002	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	178	GLN	0	0.044	0.032	26.286	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	179	LEU	0	0.018	0.011	23.541	0.006	0.006	0.000	0.000	0.000	0.000
164	A	180	TYR	0	-0.113	-0.099	23.977	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	181	ILE	0	0.051	0.017	23.857	0.003	0.003	0.000	0.000	0.000	0.000
166	A	182	SER	0	-0.072	-0.031	22.420	0.000	0.000	0.000	0.000	0.000	0.000
167	A	183	LEU	0	0.020	0.005	24.688	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	184	ASP	-1	-0.823	-0.921	24.557	0.008	0.008	0.000	0.000	0.000	0.000
169	A	185	ALA	0	0.000	0.008	27.628	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	186	TYR	0	0.069	0.031	29.703	0.000	0.000	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.808	-0.883	32.240	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	188	LEU	0	0.055	0.017	30.911	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	189	ASP	-1	-0.877	-0.933	30.851	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	190	SER	0	-0.048	-0.049	31.385	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	191	TYR	0	-0.016	-0.019	22.691	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.787	0.874	26.767	0.007	0.007	0.000	0.000	0.000	0.000
177	A	193	ARG	1	0.916	0.963	28.015	0.000	0.000	0.000	0.000	0.000	0.000
178	A	194	ILE	0	0.017	0.029	24.313	0.001	0.001	0.000	0.000	0.000	0.000
179	A	195	CYS	0	-0.048	-0.031	22.511	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	196	GLY	0	0.002	0.008	23.589	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	197	GLY	0	0.043	0.030	22.881	0.001	0.001	0.000	0.000	0.000	0.000
182	A	198	LYS	1	0.870	0.934	20.154	0.044	0.044	0.000	0.000	0.000	0.000
183	A	199	LYS	1	1.012	0.979	25.278	0.012	0.012	0.000	0.000	0.000	0.000
184	A	200	GLU	-1	-0.882	-0.922	24.165	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	201	TYR	0	0.047	0.005	19.754	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	202	TRP	0	0.020	0.011	24.700	0.003	0.003	0.000	0.000	0.000	0.000
187	A	203	GLU	-1	-0.896	-0.957	27.597	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	204	SER	0	-0.032	-0.007	24.867	0.000	0.000	0.000	0.000	0.000	0.000
189	A	205	ILE	0	-0.044	-0.022	23.804	0.002	0.002	0.000	0.000	0.000	0.000
190	A	206	LEU	0	-0.006	-0.006	26.955	0.002	0.002	0.000	0.000	0.000	0.000
191	A	207	ASN	0	0.005	0.016	29.242	0.000	0.000	0.000	0.000	0.000	0.000
192	A	208	THR	0	0.009	-0.018	25.599	0.001	0.001	0.000	0.000	0.000	0.000
193	A	209	LEU	0	-0.023	-0.022	28.548	0.001	0.001	0.000	0.000	0.000	0.000
194	A	210	ASP	-1	-0.819	-0.865	30.932	0.003	0.003	0.000	0.000	0.000	0.000
195	A	211	ILE	0	0.018	0.022	29.986	0.000	0.000	0.000	0.000	0.000	0.000
196	A	212	LEU	0	-0.046	-0.012	27.828	0.001	0.001	0.000	0.000	0.000	0.000
197	A	213	LYS	1	0.847	0.928	31.489	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	214	GLU	-1	-0.907	-0.956	33.083	0.006	0.006	0.000	0.000	0.000	0.000
199	A	215	LYS	1	0.734	0.861	26.655	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	216	LYS	1	0.833	0.919	28.228	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	217	ARG	1	0.764	0.858	30.778	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	218	THR	0	0.034	0.015	29.294	0.003	0.003	0.000	0.000	0.000	0.000
203	A	219	CYS	0	-0.046	-0.022	29.098	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	220	ILE	0	0.040	0.047	28.389	0.002	0.002	0.000	0.000	0.000	0.000
205	A	221	ARG	1	0.806	0.887	23.413	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	222	THR	0	0.011	0.012	27.260	0.000	0.000	0.000	0.000	0.000	0.000
207	A	223	THR	0	-0.083	-0.046	25.461	0.002	0.002	0.000	0.000	0.000	0.000
208	A	224	LEU	0	0.009	0.003	27.938	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	225	ILE	0	-0.001	-0.032	26.560	0.001	0.001	0.000	0.000	0.000	0.000
210	A	226	ARG	1	0.913	0.903	31.266	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	227	GLY	0	-0.046	0.000	33.727	0.000	0.000	0.000	0.000	0.000	0.000
212	A	228	TYR	0	-0.089	-0.039	30.612	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	229	ASN	0	-0.083	-0.054	28.509	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	230	ASP	-1	-0.855	-0.919	32.948	0.008	0.008	0.000	0.000	0.000	0.000
215	A	231	ASP	-1	-0.857	-0.916	36.242	0.005	0.005	0.000	0.000	0.000	0.000
216	A	232	ILE	0	0.055	0.005	35.252	0.000	0.000	0.000	0.000	0.000	0.000
217	A	233	LEU	0	-0.016	-0.011	37.563	0.000	0.000	0.000	0.000	0.000	0.000
218	A	234	LYS	1	0.891	0.965	36.820	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	235	PHE	0	-0.037	-0.026	30.807	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	236	VAL	0	-0.006	0.015	36.080	0.000	0.000	0.000	0.000	0.000	0.000
221	A	237	GLU	-1	-0.902	-0.941	38.533	0.002	0.002	0.000	0.000	0.000	0.000
222	A	238	LEU	0	-0.004	-0.004	32.206	0.000	0.000	0.000	0.000	0.000	0.000
223	A	239	TYR	0	-0.019	-0.026	32.128	0.001	0.001	0.000	0.000	0.000	0.000
224	A	240	GLU	-1	-0.756	-0.839	35.893	0.007	0.007	0.000	0.000	0.000	0.000
225	A	241	ARG	1	0.814	0.886	35.351	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	242	ALA	0	-0.045	-0.029	32.704	0.000	0.000	0.000	0.000	0.000	0.000
227	A	243	ASP	-1	-0.860	-0.928	34.572	0.008	0.008	0.000	0.000	0.000	0.000
228	A	244	VAL	0	0.015	0.013	31.399	0.001	0.001	0.000	0.000	0.000	0.000
229	A	245	HIS	0	0.040	0.035	34.004	0.000	0.000	0.000	0.000	0.000	0.000
230	A	246	PHE	0	-0.040	-0.031	32.850	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	247	ILE	0	0.062	0.048	32.609	0.001	0.001	0.000	0.000	0.000	0.000
232	A	248	GLU	-1	-0.713	-0.813	28.387	0.024	0.024	0.000	0.000	0.000	0.000
233	A	249	LEU	0	0.028	0.039	30.602	0.000	0.000	0.000	0.000	0.000	0.000
234	A	250	LYS	1	0.852	0.911	26.124	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	251	SER	0	-0.018	-0.019	30.080	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	252	TYR	0	0.036	0.015	22.807	0.001	0.001	0.000	0.000	0.000	0.000
237	A	253	MET	0	-0.049	-0.025	23.851	0.001	0.001	0.000	0.000	0.000	0.000
238	A	266	ASP	-1	-0.894	-0.947	32.975	0.014	0.014	0.000	0.000	0.000	0.000
239	A	267	MET	0	-0.063	-0.022	30.290	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	268	LEU	0	0.046	0.026	32.338	0.001	0.001	0.000	0.000	0.000	0.000
241	A	269	GLN	0	-0.024	-0.002	33.870	0.002	0.002	0.000	0.000	0.000	0.000
242	A	270	HIS	0	0.018	-0.019	36.241	0.000	0.000	0.000	0.000	0.000	0.000
243	A	271	ASP	-1	-0.771	-0.898	37.176	0.011	0.011	0.000	0.000	0.000	0.000
244	A	272	GLU	-1	-0.816	-0.857	37.727	0.011	0.011	0.000	0.000	0.000	0.000
245	A	273	ILE	0	-0.018	-0.001	33.315	0.000	0.000	0.000	0.000	0.000	0.000
246	A	274	LEU	0	-0.013	-0.014	36.959	0.000	0.000	0.000	0.000	0.000	0.000
247	A	275	LYS	1	0.905	0.944	39.949	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	276	LEU	0	0.000	0.003	36.612	0.000	0.000	0.000	0.000	0.000	0.000
249	A	277	ALA	0	0.008	-0.005	37.941	0.000	0.000	0.000	0.000	0.000	0.000
250	A	278	LYS	1	0.846	0.914	39.437	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	279	MET	0	0.040	0.029	41.912	0.000	0.000	0.000	0.000	0.000	0.000
252	A	280	LEU	0	-0.001	0.004	36.689	0.000	0.000	0.000	0.000	0.000	0.000
253	A	281	ASP	-1	-0.796	-0.887	41.117	0.008	0.008	0.000	0.000	0.000	0.000
254	A	282	GLU	-1	-0.991	-0.995	43.189	0.007	0.007	0.000	0.000	0.000	0.000
255	A	283	ASN	0	-0.104	-0.065	43.741	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	284	SER	0	-0.035	-0.015	41.162	0.000	0.000	0.000	0.000	0.000	0.000
257	A	285	SER	0	0.012	-0.026	41.663	0.000	0.000	0.000	0.000	0.000	0.000
258	A	286	TYR	0	-0.069	-0.060	36.352	0.001	0.001	0.000	0.000	0.000	0.000
259	A	287	LYS	1	0.874	0.953	40.527	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	288	LEU	0	-0.025	0.001	39.312	0.001	0.001	0.000	0.000	0.000	0.000
261	A	289	ILE	0	-0.043	-0.020	38.025	0.000	0.000	0.000	0.000	0.000	0.000
262	A	290	ASP	-1	-0.831	-0.903	37.205	0.016	0.016	0.000	0.000	0.000	0.000
263	A	291	ASP	-1	-0.852	-0.919	36.229	0.014	0.014	0.000	0.000	0.000	0.000
264	A	292	SER	0	-0.026	-0.020	33.387	0.000	0.000	0.000	0.000	0.000	0.000
265	A	293	GLU	-1	-0.876	-0.941	34.363	0.017	0.017	0.000	0.000	0.000	0.000
266	A	294	ASP	-1	-0.739	-0.846	32.485	0.021	0.021	0.000	0.000	0.000	0.000
267	A	295	SER	0	-0.097	-0.062	29.242	0.001	0.001	0.000	0.000	0.000	0.000
268	A	296	ARG	1	0.892	0.963	30.272	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	297	VAL	0	-0.006	-0.015	30.146	0.000	0.000	0.000	0.000	0.000	0.000
270	A	298	ALA	0	0.059	0.024	32.642	0.000	0.000	0.000	0.000	0.000	0.000
271	A	299	LEU	0	-0.035	-0.014	33.672	0.000	0.000	0.000	0.000	0.000	0.000
272	A	300	LEU	0	0.018	0.003	35.492	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	301	GLN	0	-0.037	-0.047	36.513	0.000	0.000	0.000	0.000	0.000	0.000
274	A	302	ASN	0	0.012	0.006	38.059	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	303	GLU	-1	-0.874	-0.956	39.901	0.007	0.007	0.000	0.000	0.000	0.000
276	A	304	ASN	0	0.013	-0.005	42.494	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	305	ARG	1	0.784	0.907	35.534	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	306	LYS	1	0.827	0.936	39.460	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	307	ILE	0	0.020	0.023	34.837	0.000	0.000	0.000	0.000	0.000	0.000
280	A	308	ASN	0	0.037	0.003	39.058	0.001	0.001	0.000	0.000	0.000	0.000
281	A	309	PRO	0	0.045	0.030	35.524	0.001	0.001	0.000	0.000	0.000	0.000
282	A	310	LYS	1	0.845	0.930	34.472	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	311	LEU	0	0.000	0.012	29.804	-0.001	-0.001	0.000	0.000	0.000	0.000

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