FMO DATABASE

FMODB ID: JQJ89

Calculation Name: 5E71-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E71

Chain ID: A

ChEMBL ID:

UniProt ID: Q5JID5

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	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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4961074.713838
FMO2-HF: Nuclear repulsion	4833333.05234
FMO2-HF: Total energy	-127741.661498
FMO2-MP2: Total energy	-128119.187482

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.
-11.605	-1.146	9.63	-6.055	-14.031	-0.045

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 : -0.019 / q_NPA : -0.001

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	TYR	0	-0.047	-0.044	2.815	-3.074	-0.054	0.310	-1.596	-1.733	-0.008
4	A	4	VAL	0	0.009	-0.008	5.520	0.240	0.240	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.844	-0.876	8.945	-0.175	-0.175	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.014	-0.013	11.978	0.036	0.036	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.034	-0.027	14.682	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.042	0.006	18.411	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.049	-0.019	20.100	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.024	-0.018	21.783	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.054	0.037	18.462	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.899	-0.954	17.586	0.181	0.181	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.019	-0.003	18.627	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.006	0.002	16.720	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.957	0.975	11.958	-0.512	-0.512	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.801	-0.870	14.329	0.361	0.361	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.774	-0.880	16.849	0.168	0.168	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.004	-0.006	10.153	0.023	0.023	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.983	0.998	12.717	-0.361	-0.361	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.024	-0.005	13.660	0.052	0.052	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.032	-0.021	13.865	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.002	0.004	8.426	0.028	0.028	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.852	-0.917	11.632	0.560	0.560	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.088	-0.037	14.371	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.031	-0.018	11.749	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.070	-0.027	10.767	0.156	0.156	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.012	0.004	8.066	0.182	0.182	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.969	-0.985	7.345	0.768	0.768	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.055	-0.036	6.526	0.602	0.602	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.016	0.014	4.191	-0.427	0.059	0.024	-0.112	-0.397	0.000
31	A	31	GLY	0	-0.014	-0.013	6.685	-0.478	-0.478	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.029	-0.013	8.308	0.040	0.040	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.711	-0.797	10.562	-0.136	-0.136	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.063	0.008	12.160	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.049	-0.022	14.223	0.054	0.054	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.006	0.010	6.358	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.035	-0.024	8.207	0.131	0.131	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.930	0.946	2.700	-3.131	-1.602	0.638	-0.419	-1.748	0.004
39	A	39	VAL	0	-0.036	-0.032	2.958	0.216	1.179	0.054	-0.268	-0.749	0.000
40	A	40	ASP	-1	-0.854	-0.922	2.699	-1.193	1.670	5.740	-3.864	-4.739	-0.028
41	A	41	ALA	0	0.015	-0.002	3.154	-0.741	-2.593	0.059	2.329	-0.536	-0.001
42	A	42	GLY	0	0.047	0.025	3.892	1.614	1.870	0.003	-0.082	-0.176	0.000
43	A	43	GLU	-1	-0.903	-0.965	6.497	-0.054	-0.054	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.906	0.948	9.471	-1.093	-1.093	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.045	0.020	8.534	-0.160	-0.160	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.029	0.023	7.395	-0.116	-0.116	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.017	0.017	11.793	-0.087	-0.087	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.002	-0.004	13.529	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.019	0.005	8.551	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.837	-0.896	13.222	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.802	0.883	16.044	-0.259	-0.259	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.037	0.002	12.701	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.009	-0.014	17.351	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.103	-0.038	18.347	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.042	0.024	13.858	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.025	-0.006	15.150	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.790	-0.875	12.114	-0.489	-0.489	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.018	-0.023	9.015	0.050	0.050	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.037	0.001	8.167	0.201	0.201	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.021	0.024	4.708	-0.454	-0.343	-0.001	-0.021	-0.089	0.000
61	A	61	LEU	0	-0.022	-0.018	2.213	-0.172	0.950	2.280	-0.876	-2.526	0.002
62	A	62	LEU	0	-0.030	-0.023	2.750	-3.531	-1.754	0.525	-1.143	-1.159	-0.014
63	A	63	VAL	0	0.012	0.015	5.396	0.238	0.317	-0.001	-0.002	-0.076	0.000
64	A	64	GLU	-1	-0.831	-0.896	4.985	-0.554	-0.449	-0.001	-0.001	-0.103	0.000
65	A	65	ALA	0	-0.043	-0.017	7.911	0.025	0.025	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.797	-0.874	11.454	-0.252	-0.252	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.040	0.012	14.367	0.051	0.051	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.048	0.013	15.813	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.957	-0.968	17.318	-0.293	-0.293	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.806	-0.904	12.797	-0.496	-0.496	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.019	-0.022	11.077	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.051	-0.040	13.521	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.007	0.019	16.257	0.018	0.018	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.890	0.936	9.203	0.773	0.773	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.018	-0.006	11.873	-0.087	-0.087	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.007	0.004	12.876	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.933	-0.958	13.432	-0.427	-0.427	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.060	-0.010	9.133	-0.082	-0.082	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.918	-0.940	11.037	-0.312	-0.312	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.041	-0.044	10.321	-0.158	-0.158	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.014	0.005	8.739	0.141	0.141	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.056	-0.034	12.011	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.949	0.977	12.663	0.330	0.330	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.020	-0.002	17.208	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.070	-0.036	20.019	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.024	0.020	17.228	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.892	0.937	18.467	0.285	0.285	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.022	0.020	15.606	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.975	-0.991	16.269	-0.256	-0.256	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.029	-0.024	15.782	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.883	-0.936	14.838	-0.202	-0.202	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.026	-0.027	16.068	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.015	0.034	12.684	0.033	0.033	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.000	-0.011	17.960	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.024	-0.016	15.289	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.110	-0.021	12.371	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.867	0.925	15.983	0.174	0.174	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.065	-0.055	15.388	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.874	-0.933	19.662	-0.192	-0.192	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.005	-0.010	17.586	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.034	0.021	20.658	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.943	-0.980	23.681	-0.200	-0.200	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.003	-0.002	15.962	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.021	-0.004	18.825	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.933	0.979	19.880	0.206	0.206	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.919	0.963	20.176	0.257	0.257	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.062	0.031	13.298	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.009	0.001	17.667	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.010	-0.007	19.539	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.013	0.009	16.473	0.018	0.018	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.023	0.006	14.053	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.071	-0.037	17.709	0.033	0.033	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.014	-0.004	20.970	0.024	0.024	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.046	-0.035	14.528	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.004	0.016	19.527	0.012	0.012	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.024	0.009	16.134	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.989	0.979	20.772	0.188	0.188	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.055	0.018	21.561	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.019	-0.013	22.883	0.030	0.030	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.043	0.012	23.322	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.031	-0.004	24.863	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.947	0.955	25.167	0.135	0.135	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.042	0.004	19.871	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.860	-0.922	20.079	-0.172	-0.172	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.006	-0.011	13.907	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.038	-0.029	15.490	0.014	0.014	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.021	0.013	12.219	-0.070	-0.070	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.793	0.902	11.152	0.549	0.549	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.018	-0.002	11.137	-0.146	-0.146	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.004	-0.024	10.723	0.062	0.062	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.027	0.009	13.816	0.038	0.038	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.918	-0.970	13.904	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.767	0.867	7.941	0.292	0.292	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.021	-0.002	11.792	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.036	-0.053	6.344	-0.063	-0.063	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.009	0.005	8.042	0.170	0.170	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.047	0.018	7.184	-0.485	-0.485	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.009	0.006	8.170	0.381	0.381	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.891	0.959	9.401	0.226	0.226	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.068	-0.025	7.934	0.057	0.057	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.874	0.930	12.016	0.111	0.111	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.000	0.004	14.443	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	144	PHE	0	-0.031	-0.018	14.016	0.032	0.032	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.824	-0.917	18.926	-0.084	-0.084	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.008	-0.006	21.760	0.023	0.023	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.949	0.977	24.161	0.073	0.073	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.913	-0.959	24.406	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	149	PHE	0	-0.031	-0.028	21.329	0.013	0.013	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.807	-0.892	26.872	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.924	0.955	29.727	0.022	0.022	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.833	0.928	25.212	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.826	0.903	30.404	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.005	-0.009	33.204	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	HIS	0	-0.013	-0.016	35.537	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	HIS	0	-0.002	0.008	34.551	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.820	0.930	32.963	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.027	0.025	38.243	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.006	0.022	40.959	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.054	0.023	39.755	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.929	0.942	40.346	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.033	-0.001	39.175	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.014	-0.012	38.407	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.037	0.005	33.337	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.064	0.054	29.528	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	HIS	0	-0.030	-0.028	26.555	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.043	0.013	27.390	0.008	0.008	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.920	0.947	19.371	0.023	0.023	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.001	0.005	23.357	0.011	0.011	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.023	-0.011	25.385	0.012	0.012	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.901	0.948	21.393	-0.067	-0.067	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.022	0.017	21.151	0.016	0.016	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.041	-0.022	22.097	0.021	0.021	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.026	0.017	23.977	0.012	0.012	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.012	-0.016	19.192	0.026	0.026	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.008	0.014	19.658	0.030	0.030	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.085	-0.057	21.638	0.015	0.015	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.821	0.893	18.199	-0.402	-0.402	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.021	0.039	21.371	0.010	0.010	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.053	-0.040	20.658	0.007	0.007	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.854	0.931	23.350	-0.187	-0.187	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.765	-0.874	26.995	0.112	0.112	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.002	0.000	27.032	0.009	0.009	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.002	0.005	30.256	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.775	-0.889	32.978	0.083	0.083	0.000	0.000	0.000	0.000
185	A	186	PRO	0	-0.012	-0.023	34.821	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.022	-0.031	37.208	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	188	MET	0	0.012	0.056	36.501	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.024	0.020	37.141	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.022	-0.040	38.254	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.055	0.028	36.001	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.052	-0.027	32.996	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.037	0.022	29.247	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.034	0.012	29.759	0.005	0.005	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.005	0.002	30.350	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.788	-0.878	26.023	0.056	0.056	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.025	0.010	26.455	0.006	0.006	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.037	0.012	27.096	0.007	0.007	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.071	-0.039	26.542	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.098	-0.036	21.593	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.018	0.003	23.733	0.015	0.015	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.078	-0.018	24.152	0.007	0.007	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.885	0.950	27.634	-0.132	-0.132	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.049	-0.019	30.685	0.006	0.006	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.026	-0.001	32.951	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.036	0.001	35.439	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.038	-0.003	37.918	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.748	-0.876	40.550	0.049	0.049	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.018	0.020	43.170	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.842	0.900	42.328	-0.046	-0.046	0.000	0.000	0.000	0.000
210	A	211	PRO	0	0.076	0.033	46.381	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.865	-0.937	47.563	0.033	0.033	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.124	-0.042	42.640	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.013	-0.006	42.750	0.001	0.001	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.885	-0.928	43.410	0.035	0.035	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.001	-0.028	43.413	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.015	-0.028	38.722	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.810	-0.899	38.879	0.046	0.046	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.055	-0.018	40.173	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.045	-0.042	37.022	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.001	0.001	34.143	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.946	0.977	35.762	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	223	HIS	0	-0.056	-0.014	36.197	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.040	-0.035	32.137	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.012	0.011	32.325	0.003	0.003	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.027	-0.001	31.276	0.005	0.005	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.968	0.959	33.444	-0.071	-0.071	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.922	-0.946	32.786	0.092	0.092	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.027	-0.026	34.129	0.006	0.006	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.044	-0.020	36.524	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.006	-0.001	37.822	0.004	0.004	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.902	0.957	40.984	-0.069	-0.069	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.023	0.020	43.702	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	GLY	0	-0.005	-0.020	46.023	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.799	-0.879	45.783	0.055	0.055	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.051	0.031	40.804	0.002	0.002	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.152	-0.107	41.956	0.003	0.003	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.863	0.930	44.361	-0.054	-0.054	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.051	0.018	38.621	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.798	-0.902	42.496	0.079	0.079	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.864	-0.929	43.615	0.059	0.059	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.088	-0.033	43.047	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	PHE	0	-0.100	-0.067	40.241	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	244	PRO	0	0.045	0.029	41.896	0.004	0.004	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.913	-0.941	42.518	0.078	0.078	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.781	0.879	34.143	-0.109	-0.109	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.885	0.950	35.083	-0.110	-0.110	0.000	0.000	0.000	0.000
247	A	248	PHE	0	-0.005	-0.019	32.876	0.003	0.003	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.731	-0.857	25.223	0.207	0.207	0.000	0.000	0.000	0.000
249	A	250	ALA	0	-0.007	-0.006	26.984	0.011	0.011	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.018	-0.007	29.141	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.016	0.006	28.171	0.009	0.009	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.059	-0.058	30.239	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.798	-0.892	32.552	0.067	0.067	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.032	0.015	34.313	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	256	PRO	0	-0.005	0.007	37.820	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.031	-0.027	34.716	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	266	ARG	1	0.924	0.941	47.522	-0.052	-0.052	0.000	0.000	0.000	0.000
258	A	267	LYS	1	0.972	1.006	49.174	-0.042	-0.042	0.000	0.000	0.000	0.000
259	A	268	ARG	1	0.865	0.922	42.002	-0.050	-0.050	0.000	0.000	0.000	0.000
260	A	269	ASP	-1	-0.780	-0.893	43.502	0.057	0.057	0.000	0.000	0.000	0.000
261	A	270	GLU	-1	-0.974	-0.998	44.093	0.049	0.049	0.000	0.000	0.000	0.000
262	A	271	LEU	0	-0.023	-0.010	42.803	0.002	0.002	0.000	0.000	0.000	0.000
263	A	272	TYR	0	0.004	-0.031	39.945	0.003	0.003	0.000	0.000	0.000	0.000
264	A	273	ARG	1	0.941	0.983	40.448	-0.056	-0.056	0.000	0.000	0.000	0.000
265	A	274	LYS	1	0.920	0.957	42.033	-0.051	-0.051	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.037	0.021	39.748	0.002	0.002	0.000	0.000	0.000	0.000
267	A	276	LEU	0	0.005	0.010	35.673	0.004	0.004	0.000	0.000	0.000	0.000
268	A	277	ARG	1	0.936	0.970	38.297	-0.075	-0.075	0.000	0.000	0.000	0.000
269	A	278	SER	0	-0.017	-0.010	40.555	0.003	0.003	0.000	0.000	0.000	0.000
270	A	279	ILE	0	0.031	0.000	34.526	0.002	0.002	0.000	0.000	0.000	0.000
271	A	280	TYR	0	0.015	0.012	34.674	0.004	0.004	0.000	0.000	0.000	0.000
272	A	281	ASN	0	-0.028	-0.002	36.878	0.008	0.008	0.000	0.000	0.000	0.000
273	A	282	VAL	0	-0.004	0.010	36.646	0.001	0.001	0.000	0.000	0.000	0.000
274	A	283	LEU	0	-0.049	-0.005	31.113	0.003	0.003	0.000	0.000	0.000	0.000
275	A	284	GLU	-1	-0.841	-0.923	29.964	0.159	0.159	0.000	0.000	0.000	0.000
276	A	285	ASP	-1	-0.894	-0.945	31.766	0.140	0.140	0.000	0.000	0.000	0.000
277	A	286	GLY	0	-0.021	-0.006	28.045	0.008	0.008	0.000	0.000	0.000	0.000
278	A	287	GLY	0	0.022	0.017	26.907	0.015	0.015	0.000	0.000	0.000	0.000
279	A	288	ARG	1	0.879	0.935	20.611	-0.287	-0.287	0.000	0.000	0.000	0.000
280	A	289	LEU	0	-0.010	-0.005	27.881	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	290	ALA	0	-0.019	0.006	26.292	0.005	0.005	0.000	0.000	0.000	0.000
282	A	291	ILE	0	0.016	0.012	28.297	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	292	ALA	0	-0.020	-0.012	30.660	0.003	0.003	0.000	0.000	0.000	0.000
284	A	293	PHE	0	-0.004	-0.012	32.390	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	294	PRO	0	0.010	0.001	34.831	0.001	0.001	0.000	0.000	0.000	0.000
286	A	295	THR	0	0.005	-0.006	34.389	0.002	0.002	0.000	0.000	0.000	0.000
287	A	296	ASP	-1	-0.844	-0.903	36.833	0.052	0.052	0.000	0.000	0.000	0.000
288	A	297	PHE	0	-0.008	0.008	37.747	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	298	ASN	0	0.013	0.003	37.781	0.003	0.003	0.000	0.000	0.000	0.000
290	A	299	GLY	0	0.017	-0.007	35.269	0.002	0.002	0.000	0.000	0.000	0.000
291	A	300	LYS	1	0.840	0.904	30.665	-0.123	-0.123	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.024	0.009	34.258	0.003	0.003	0.000	0.000	0.000	0.000
293	A	302	GLU	-1	-0.865	-0.943	37.566	0.071	0.071	0.000	0.000	0.000	0.000
294	A	303	ALA	0	-0.010	-0.002	34.273	0.000	0.000	0.000	0.000	0.000	0.000
295	A	304	GLU	-1	-0.791	-0.877	32.382	0.125	0.125	0.000	0.000	0.000	0.000
296	A	305	ALA	0	-0.027	0.003	35.801	0.000	0.000	0.000	0.000	0.000	0.000
297	A	306	VAL	0	-0.139	-0.070	37.242	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	307	GLY	0	0.035	0.026	36.582	0.000	0.000	0.000	0.000	0.000	0.000
299	A	308	PHE	0	-0.073	-0.023	31.804	0.006	0.006	0.000	0.000	0.000	0.000
300	A	309	ARG	1	0.934	0.966	24.489	-0.220	-0.220	0.000	0.000	0.000	0.000
301	A	310	THR	0	-0.046	-0.055	27.959	0.001	0.001	0.000	0.000	0.000	0.000
302	A	311	LEU	0	-0.058	-0.028	23.006	0.007	0.007	0.000	0.000	0.000	0.000
303	A	312	GLY	0	0.044	0.035	23.462	0.016	0.016	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.912	0.950	24.825	-0.119	-0.119	0.000	0.000	0.000	0.000
305	A	314	TYR	0	-0.041	-0.054	21.065	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	315	TYR	0	-0.055	-0.062	26.394	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	316	GLN	0	0.079	0.036	28.063	0.000	0.000	0.000	0.000	0.000	0.000
308	A	317	ARG	1	0.912	0.965	30.261	-0.034	-0.034	0.000	0.000	0.000	0.000
309	A	318	VAL	0	-0.046	-0.015	32.986	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	319	HIS	0	0.069	0.019	35.047	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	320	LYS	1	0.956	0.971	38.093	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	321	SER	0	-0.022	-0.004	40.624	0.000	0.000	0.000	0.000	0.000	0.000
313	A	322	LEU	0	0.004	0.012	37.476	0.001	0.001	0.000	0.000	0.000	0.000
314	A	323	GLU	-1	-0.858	-0.893	35.053	0.042	0.042	0.000	0.000	0.000	0.000
315	A	324	ARG	1	0.883	0.919	31.549	-0.056	-0.056	0.000	0.000	0.000	0.000
316	A	325	TYR	0	-0.004	-0.005	30.157	0.000	0.000	0.000	0.000	0.000	0.000
317	A	326	PHE	0	0.002	-0.002	26.814	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	327	TYR	0	-0.003	-0.015	27.769	0.005	0.005	0.000	0.000	0.000	0.000
319	A	328	VAL	0	0.032	0.018	23.431	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	329	PHE	0	-0.036	-0.021	26.620	0.003	0.003	0.000	0.000	0.000	0.000
321	A	330	GLU	-1	-0.845	-0.921	25.334	0.243	0.243	0.000	0.000	0.000	0.000
322	A	331	LYS	1	0.820	0.906	28.525	-0.128	-0.128	0.000	0.000	0.000	0.000

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