FMO DATABASE

FMODB ID: 3QRML

Calculation Name: 2PBE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PBE

Chain ID: A

ChEMBL ID:

UniProt ID: P17585

Base Structure: X-ray

Registration Date: 2023-06-20

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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3907085.61049
FMO2-HF: Nuclear repulsion	3791925.977686
FMO2-HF: Total energy	-115159.632804
FMO2-MP2: Total energy	-115489.969267

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.
-5.122	-4.799	8.199	-4.03	-4.489	-0.02

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 : -0.069 / 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	3	SER	0	0.009	-0.010	3.235	-3.158	-0.913	0.285	-0.842	-1.687	-0.002
4	A	4	GLU	-1	-0.837	-0.930	3.870	-0.928	-0.816	0.010	0.001	-0.122	0.000
5	A	5	GLN	0	-0.068	-0.033	7.080	0.198	0.198	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.826	-0.895	3.905	0.275	0.522	0.002	-0.102	-0.147	-0.001
7	A	7	MET	0	-0.023	0.007	6.463	0.299	0.299	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.001	0.004	9.019	0.135	0.135	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.830	-0.902	11.037	0.075	0.075	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.010	0.012	9.474	0.050	0.050	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.045	0.020	11.382	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.001	0.013	15.498	0.023	0.023	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.854	-0.936	16.081	0.125	0.125	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.014	0.001	17.068	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.026	0.013	18.914	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.039	-0.013	20.192	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.091	-0.044	20.686	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.754	-0.852	23.109	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.965	-0.995	24.945	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.832	0.897	24.605	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.030	0.007	22.076	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.803	0.898	26.389	0.023	0.023	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.016	0.003	25.889	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.008	0.009	19.905	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.005	-0.010	22.343	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.012	-0.002	15.403	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.933	-0.972	17.679	-0.303	-0.303	0.000	0.000	0.000	0.000
28	A	40	PHE	0	-0.065	-0.049	13.481	0.018	0.018	0.000	0.000	0.000	0.000
29	A	41	GLN	0	0.018	-0.006	7.606	0.061	0.061	0.000	0.000	0.000	0.000
30	A	42	ASP	-1	-0.901	-0.936	10.477	-0.779	-0.779	0.000	0.000	0.000	0.000
31	A	43	TYR	0	-0.032	-0.026	6.906	0.205	0.205	0.000	0.000	0.000	0.000
32	A	44	ASP	-1	-0.827	-0.915	13.580	-0.331	-0.331	0.000	0.000	0.000	0.000
33	A	45	ILE	0	-0.037	-0.021	15.098	0.023	0.023	0.000	0.000	0.000	0.000
34	A	46	SER	0	0.041	0.023	18.589	0.015	0.015	0.000	0.000	0.000	0.000
35	A	47	TYR	0	-0.048	-0.042	18.026	0.003	0.003	0.000	0.000	0.000	0.000
36	A	48	PHE	0	0.032	0.007	23.678	0.003	0.003	0.000	0.000	0.000	0.000
37	A	49	VAL	0	0.026	-0.004	25.624	0.009	0.009	0.000	0.000	0.000	0.000
38	A	50	THR	0	-0.025	-0.013	28.551	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	51	ASP	-1	-0.882	-0.951	30.649	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	52	VAL	0	0.038	0.012	27.777	0.002	0.002	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.816	-0.921	28.390	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.038	0.011	29.209	0.005	0.005	0.000	0.000	0.000	0.000
43	A	55	PHE	0	-0.053	-0.041	23.023	0.006	0.006	0.000	0.000	0.000	0.000
44	A	56	LYS	1	0.855	0.934	25.060	0.050	0.050	0.000	0.000	0.000	0.000
45	A	57	GLU	-1	-0.931	-0.935	27.170	0.010	0.010	0.000	0.000	0.000	0.000
46	A	58	ASN	0	-0.052	-0.044	24.422	0.011	0.011	0.000	0.000	0.000	0.000
47	A	59	ASP	-1	-0.773	-0.891	20.176	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	60	GLN	0	-0.021	-0.012	19.593	0.020	0.020	0.000	0.000	0.000	0.000
49	A	61	TRP	0	-0.014	-0.010	19.077	0.026	0.026	0.000	0.000	0.000	0.000
50	A	62	LEU	0	0.028	0.018	16.383	0.009	0.009	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.818	-0.876	14.422	0.136	0.136	0.000	0.000	0.000	0.000
52	A	64	ILE	0	-0.056	-0.021	13.697	0.079	0.079	0.000	0.000	0.000	0.000
53	A	65	PHE	0	-0.008	0.008	11.637	0.066	0.066	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.000	0.006	8.966	0.036	0.036	0.000	0.000	0.000	0.000
55	A	67	LYS	1	0.801	0.895	8.935	-0.445	-0.445	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.882	0.923	8.543	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	69	ILE	0	-0.013	0.007	8.908	0.068	0.068	0.000	0.000	0.000	0.000
58	A	70	MET	0	-0.038	-0.027	12.069	0.060	0.060	0.000	0.000	0.000	0.000
59	A	71	MET	0	-0.009	-0.004	14.201	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	72	GLN	0	-0.011	0.000	16.911	0.022	0.022	0.000	0.000	0.000	0.000
61	A	73	LYS	1	0.896	0.947	20.120	0.051	0.051	0.000	0.000	0.000	0.000
62	A	74	PRO	0	0.010	-0.004	21.924	0.014	0.014	0.000	0.000	0.000	0.000
63	A	75	GLU	-1	-0.816	-0.894	25.097	-0.126	-0.126	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.920	-0.971	26.069	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	77	MET	0	-0.067	-0.020	24.859	0.001	0.001	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.963	-0.974	28.693	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	79	LEU	0	-0.077	-0.039	29.442	0.001	0.001	0.000	0.000	0.000	0.000
68	A	80	PHE	0	-0.030	-0.031	27.352	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	81	PRO	0	0.012	0.019	30.719	0.001	0.001	0.000	0.000	0.000	0.000
70	A	82	PRO	0	0.034	0.021	30.563	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.974	-1.000	30.865	-0.087	-0.087	0.000	0.000	0.000	0.000
72	A	84	LEU	0	0.003	0.018	26.266	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	85	GLY	0	-0.019	-0.010	30.619	0.001	0.001	0.000	0.000	0.000	0.000
74	A	86	ASN	0	-0.088	-0.052	32.527	0.005	0.005	0.000	0.000	0.000	0.000
75	A	87	TRP	0	-0.035	-0.018	27.129	0.006	0.006	0.000	0.000	0.000	0.000
76	A	88	PHE	0	0.018	0.000	24.438	0.005	0.005	0.000	0.000	0.000	0.000
77	A	89	SER	0	-0.041	-0.028	21.803	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	90	TYR	0	-0.007	-0.018	18.148	0.018	0.018	0.000	0.000	0.000	0.000
79	A	91	ILE	0	0.015	0.026	16.473	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	92	ILE	0	-0.042	-0.036	11.425	0.043	0.043	0.000	0.000	0.000	0.000
81	A	93	LEU	0	0.026	0.023	10.237	-0.078	-0.078	0.000	0.000	0.000	0.000
82	A	94	PHE	0	0.014	-0.029	6.839	0.176	0.176	0.000	0.000	0.000	0.000
83	A	95	GLU	-1	-0.899	-0.960	6.857	0.028	0.028	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.884	-0.916	1.622	-0.358	-3.637	7.874	-2.773	-1.821	-0.011
85	A	97	GLY	0	0.005	-0.007	3.165	-2.366	-1.482	0.029	-0.291	-0.622	-0.006
86	A	98	ASN	0	-0.051	-0.024	4.599	0.818	0.932	-0.001	-0.023	-0.090	0.000
87	A	99	LYS	1	0.865	0.938	7.275	0.824	0.824	0.000	0.000	0.000	0.000
88	A	100	LEU	0	-0.046	-0.018	10.955	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	101	ASP	-1	-0.803	-0.889	13.317	-0.302	-0.302	0.000	0.000	0.000	0.000
90	A	102	LEU	0	-0.048	-0.017	17.090	0.007	0.007	0.000	0.000	0.000	0.000
91	A	103	THR	0	0.017	0.003	18.826	0.021	0.021	0.000	0.000	0.000	0.000
92	A	104	LEU	0	-0.057	-0.028	21.965	0.005	0.005	0.000	0.000	0.000	0.000
93	A	105	ILE	0	0.017	0.015	24.971	0.004	0.004	0.000	0.000	0.000	0.000
94	A	106	PRO	0	0.033	0.020	28.197	0.006	0.006	0.000	0.000	0.000	0.000
95	A	107	ILE	0	0.000	-0.011	30.159	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.873	0.934	32.060	0.040	0.040	0.000	0.000	0.000	0.000
97	A	109	GLU	-1	-0.801	-0.906	33.072	-0.067	-0.067	0.000	0.000	0.000	0.000
98	A	110	ALA	0	0.011	0.020	31.361	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.896	-0.967	32.373	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	112	ASP	-1	-0.922	-0.959	35.316	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	113	TYR	0	-0.009	-0.007	25.617	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	114	PHE	0	-0.045	-0.038	27.939	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	115	ALA	0	-0.014	-0.011	32.089	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	116	ASN	0	-0.052	0.000	33.369	0.003	0.003	0.000	0.000	0.000	0.000
105	A	117	ASN	0	-0.065	-0.036	28.965	0.003	0.003	0.000	0.000	0.000	0.000
106	A	118	ASP	-1	-0.874	-0.949	27.140	-0.163	-0.163	0.000	0.000	0.000	0.000
107	A	119	GLY	0	0.044	0.031	25.074	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.034	-0.021	20.733	0.021	0.021	0.000	0.000	0.000	0.000
109	A	121	VAL	0	-0.065	-0.028	23.762	0.008	0.008	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.840	0.924	20.149	0.207	0.207	0.000	0.000	0.000	0.000
111	A	123	VAL	0	0.041	0.031	21.995	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	124	LEU	0	-0.062	-0.038	17.698	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	125	LEU	0	-0.037	-0.034	21.894	0.014	0.014	0.000	0.000	0.000	0.000
114	A	126	ASP	-1	-0.740	-0.843	24.221	-0.061	-0.061	0.000	0.000	0.000	0.000
115	A	127	LYS	1	0.801	0.896	25.576	0.019	0.019	0.000	0.000	0.000	0.000
116	A	128	ASP	-1	-0.827	-0.917	29.641	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.081	-0.025	32.009	0.001	0.001	0.000	0.000	0.000	0.000
118	A	130	PHE	0	-0.011	0.002	32.843	0.002	0.002	0.000	0.000	0.000	0.000
119	A	131	ILE	0	-0.023	0.004	32.843	0.001	0.001	0.000	0.000	0.000	0.000
120	A	132	ASN	0	-0.064	-0.032	34.374	0.001	0.001	0.000	0.000	0.000	0.000
121	A	133	TYR	0	-0.046	-0.070	28.928	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	134	LYS	1	0.761	0.816	29.129	0.104	0.104	0.000	0.000	0.000	0.000
123	A	135	VAL	0	0.067	-0.050	29.156	0.004	0.004	0.000	0.000	0.000	0.000
124	A	136	THR	0	0.174	0.259	28.004	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	137	PRO	0	0.017	0.009	26.096	0.008	0.008	0.000	0.000	0.000	0.000
126	A	138	ASN	0	-0.005	-0.024	24.279	0.008	0.008	0.000	0.000	0.000	0.000
127	A	139	ASP	-1	-0.769	-0.878	22.532	-0.165	-0.165	0.000	0.000	0.000	0.000
128	A	140	ARG	1	0.908	0.958	25.264	0.091	0.091	0.000	0.000	0.000	0.000
129	A	141	GLN	0	-0.040	-0.012	24.614	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	142	TYR	0	0.029	0.003	21.484	0.000	0.000	0.000	0.000	0.000	0.000
131	A	143	TRP	0	0.007	0.020	24.676	0.002	0.002	0.000	0.000	0.000	0.000
132	A	144	ILE	0	-0.025	-0.006	26.048	0.008	0.008	0.000	0.000	0.000	0.000
133	A	145	LYS	1	0.937	0.969	28.328	0.039	0.039	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.978	0.980	31.406	0.021	0.021	0.000	0.000	0.000	0.000
135	A	147	PRO	0	-0.025	0.018	34.059	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	148	THR	0	0.009	-0.003	36.228	0.004	0.004	0.000	0.000	0.000	0.000
137	A	149	ALA	0	0.041	-0.001	39.498	0.000	0.000	0.000	0.000	0.000	0.000
138	A	150	ARG	1	0.942	0.969	41.185	0.032	0.032	0.000	0.000	0.000	0.000
139	A	151	GLU	-1	-0.742	-0.829	35.295	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	152	PHE	0	-0.007	-0.014	36.919	0.000	0.000	0.000	0.000	0.000	0.000
141	A	153	ASP	-1	-0.841	-0.898	38.048	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.856	-0.941	37.457	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	155	CYS	0	-0.083	-0.023	32.827	0.001	0.001	0.000	0.000	0.000	0.000
144	A	156	CYS	0	-0.049	-0.025	35.511	0.003	0.003	0.000	0.000	0.000	0.000
145	A	157	ASN	0	-0.068	-0.031	37.877	0.001	0.001	0.000	0.000	0.000	0.000
146	A	158	GLU	-1	-0.819	-0.929	33.687	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	159	PHE	0	-0.040	-0.018	32.013	0.002	0.002	0.000	0.000	0.000	0.000
148	A	160	TRP	0	-0.007	-0.016	35.317	0.002	0.002	0.000	0.000	0.000	0.000
149	A	161	MET	0	0.004	0.015	38.533	0.002	0.002	0.000	0.000	0.000	0.000
150	A	162	VAL	0	0.039	0.020	33.383	0.002	0.002	0.000	0.000	0.000	0.000
151	A	163	SER	0	0.044	0.014	35.560	0.001	0.001	0.000	0.000	0.000	0.000
152	A	164	THR	0	-0.076	-0.049	36.538	0.002	0.002	0.000	0.000	0.000	0.000
153	A	165	TYR	0	-0.052	-0.026	35.964	0.001	0.001	0.000	0.000	0.000	0.000
154	A	166	VAL	0	0.040	0.023	33.257	0.001	0.001	0.000	0.000	0.000	0.000
155	A	167	VAL	0	-0.027	-0.003	35.873	0.002	0.002	0.000	0.000	0.000	0.000
156	A	168	LYS	1	0.887	0.935	39.163	0.012	0.012	0.000	0.000	0.000	0.000
157	A	169	GLY	0	0.041	0.022	36.892	0.000	0.000	0.000	0.000	0.000	0.000
158	A	170	LEU	0	-0.031	-0.011	34.378	0.001	0.001	0.000	0.000	0.000	0.000
159	A	171	ALA	0	-0.038	-0.014	38.227	0.002	0.002	0.000	0.000	0.000	0.000
160	A	172	ARG	1	0.899	0.945	41.046	0.009	0.009	0.000	0.000	0.000	0.000
161	A	173	ASN	0	-0.067	-0.029	39.158	0.000	0.000	0.000	0.000	0.000	0.000
162	A	174	GLU	-1	-0.869	-0.921	36.793	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	175	ILE	0	-0.023	-0.019	32.019	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	176	LEU	0	0.048	0.012	29.685	0.001	0.001	0.000	0.000	0.000	0.000
165	A	177	PHE	0	0.039	0.033	30.894	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	178	ALA	0	-0.024	-0.023	32.695	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	179	ILE	0	-0.012	-0.026	27.053	0.000	0.000	0.000	0.000	0.000	0.000
168	A	180	ASP	-1	-0.863	-0.922	27.633	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	181	HIS	0	0.042	0.022	28.403	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	182	LEU	0	-0.046	-0.020	28.255	0.000	0.000	0.000	0.000	0.000	0.000
171	A	183	ASN	0	-0.029	-0.035	24.250	0.006	0.006	0.000	0.000	0.000	0.000
172	A	184	GLU	-1	-0.957	-0.972	24.999	-0.068	-0.068	0.000	0.000	0.000	0.000
173	A	185	ILE	0	-0.022	-0.002	26.719	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	186	VAL	0	-0.020	0.003	29.593	0.002	0.002	0.000	0.000	0.000	0.000
175	A	187	ARG	1	0.903	0.921	24.373	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	188	PRO	0	-0.006	-0.002	24.824	0.002	0.002	0.000	0.000	0.000	0.000
177	A	189	ASN	0	0.010	0.004	26.638	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	190	LEU	0	-0.013	0.012	28.525	0.002	0.002	0.000	0.000	0.000	0.000
179	A	191	LEU	0	0.006	-0.004	22.739	0.004	0.004	0.000	0.000	0.000	0.000
180	A	192	ARG	1	0.911	0.969	26.643	0.052	0.052	0.000	0.000	0.000	0.000
181	A	193	MET	0	0.001	0.019	28.492	0.001	0.001	0.000	0.000	0.000	0.000
182	A	194	MET	0	-0.039	-0.022	26.323	0.002	0.002	0.000	0.000	0.000	0.000
183	A	195	ALA	0	0.010	0.004	26.024	0.003	0.003	0.000	0.000	0.000	0.000
184	A	196	TRP	0	0.011	-0.021	27.556	0.001	0.001	0.000	0.000	0.000	0.000
185	A	197	HIS	0	0.006	0.007	30.807	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	198	ILE	0	-0.010	-0.003	25.912	0.001	0.001	0.000	0.000	0.000	0.000
187	A	199	ALA	0	-0.037	-0.034	29.262	0.001	0.001	0.000	0.000	0.000	0.000
188	A	200	SER	0	-0.050	-0.005	30.500	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	201	GLN	0	-0.060	-0.028	30.926	0.005	0.005	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.856	0.941	28.235	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	203	GLY	0	0.055	0.039	31.630	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	204	TYR	0	-0.014	-0.008	26.573	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	205	SER	0	-0.059	-0.034	28.712	0.003	0.003	0.000	0.000	0.000	0.000
194	A	206	PHE	0	-0.005	-0.005	23.359	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	207	SER	0	0.041	0.028	21.261	0.002	0.002	0.000	0.000	0.000	0.000
196	A	208	MET	0	-0.012	-0.003	21.205	0.003	0.003	0.000	0.000	0.000	0.000
197	A	209	GLY	0	0.032	0.020	17.788	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	210	LYS	1	0.925	0.952	16.177	0.189	0.189	0.000	0.000	0.000	0.000
199	A	211	ASN	0	-0.017	-0.025	16.560	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	212	TYR	0	0.014	-0.012	17.921	0.010	0.010	0.000	0.000	0.000	0.000
201	A	213	LYS	1	0.863	0.957	11.673	0.342	0.342	0.000	0.000	0.000	0.000
202	A	214	PHE	0	0.068	0.023	13.995	0.007	0.007	0.000	0.000	0.000	0.000
203	A	215	MET	0	0.008	0.018	17.160	0.018	0.018	0.000	0.000	0.000	0.000
204	A	216	LYS	1	0.894	0.949	15.290	-0.137	-0.137	0.000	0.000	0.000	0.000
205	A	217	ARG	1	0.744	0.851	13.309	-0.065	-0.065	0.000	0.000	0.000	0.000
206	A	218	TYR	0	0.039	0.016	18.361	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	219	LEU	0	-0.077	-0.020	21.687	0.003	0.003	0.000	0.000	0.000	0.000
208	A	220	SER	0	-0.006	-0.033	22.109	0.015	0.015	0.000	0.000	0.000	0.000
209	A	221	ASN	0	0.027	-0.021	21.082	0.000	0.000	0.000	0.000	0.000	0.000
210	A	222	LYS	1	0.979	1.002	23.438	-0.059	-0.059	0.000	0.000	0.000	0.000
211	A	223	GLU	-1	-0.803	-0.875	25.445	0.041	0.041	0.000	0.000	0.000	0.000
212	A	224	TRP	0	0.060	0.014	16.769	0.005	0.005	0.000	0.000	0.000	0.000
213	A	225	GLU	-1	-0.918	-0.956	22.834	0.113	0.113	0.000	0.000	0.000	0.000
214	A	226	GLU	-1	-0.800	-0.885	24.562	0.039	0.039	0.000	0.000	0.000	0.000
215	A	227	LEU	0	0.046	0.044	21.487	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	228	MET	0	-0.016	0.001	19.729	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	229	SER	0	-0.074	-0.044	23.343	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	230	THR	0	-0.058	-0.041	25.670	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	231	TYR	0	-0.022	0.001	21.457	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	232	SER	0	-0.025	-0.022	25.459	0.008	0.008	0.000	0.000	0.000	0.000
221	A	233	VAL	0	-0.014	0.002	25.642	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	234	ASN	0	0.031	0.020	27.500	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	235	GLY	0	0.057	0.010	29.238	0.004	0.004	0.000	0.000	0.000	0.000
224	A	236	TYR	0	0.059	0.026	32.989	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	237	GLN	0	0.013	-0.005	35.684	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	238	GLU	-1	-0.774	-0.861	31.030	0.046	0.046	0.000	0.000	0.000	0.000
227	A	239	MET	0	0.022	0.017	30.590	0.001	0.001	0.000	0.000	0.000	0.000
228	A	240	TRP	0	0.039	0.017	32.754	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	241	LYS	1	0.840	0.920	31.238	-0.047	-0.047	0.000	0.000	0.000	0.000
230	A	242	SER	0	0.002	0.012	29.516	0.002	0.002	0.000	0.000	0.000	0.000
231	A	243	LEU	0	0.029	0.018	31.212	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	244	PHE	0	-0.006	-0.013	33.598	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	245	THR	0	-0.034	-0.021	30.428	0.001	0.001	0.000	0.000	0.000	0.000
234	A	246	CYS	0	-0.019	-0.015	30.180	0.000	0.000	0.000	0.000	0.000	0.000
235	A	247	TYR	0	-0.002	0.014	32.137	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	248	ALA	0	-0.038	-0.018	34.850	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	249	LEU	0	-0.002	-0.008	29.206	0.000	0.000	0.000	0.000	0.000	0.000
238	A	250	PHE	0	0.069	0.026	32.709	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	251	ARG	1	0.826	0.925	34.404	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	252	LYS	1	0.811	0.918	31.627	-0.038	-0.038	0.000	0.000	0.000	0.000
241	A	253	TYR	0	0.034	-0.009	29.901	0.000	0.000	0.000	0.000	0.000	0.000
242	A	254	SER	0	0.013	-0.016	34.505	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	255	LYS	1	0.839	0.937	36.924	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	256	ALA	0	0.021	0.021	35.797	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	257	VAL	0	0.008	0.004	34.143	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	258	SER	0	-0.070	-0.063	37.301	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	259	GLU	-1	-0.962	-0.977	40.697	0.011	0.011	0.000	0.000	0.000	0.000
248	A	260	GLY	0	-0.006	0.000	39.636	0.000	0.000	0.000	0.000	0.000	0.000
249	A	261	LEU	0	-0.072	-0.036	37.181	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	262	ALA	0	-0.016	0.008	41.521	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	263	TYR	0	-0.093	-0.075	39.287	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	264	LYS	1	0.909	0.954	44.108	0.009	0.009	0.000	0.000	0.000	0.000
253	A	265	TYR	0	0.002	-0.032	40.158	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	266	PRO	0	-0.022	-0.018	41.358	0.000	0.000	0.000	0.000	0.000	0.000
255	A	267	ASP	-1	-0.866	-0.935	44.475	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	268	TYR	0	-0.061	-0.061	41.177	0.001	0.001	0.000	0.000	0.000	0.000
257	A	269	ASP	-1	-0.727	-0.825	41.388	0.007	0.007	0.000	0.000	0.000	0.000
258	A	270	GLU	-1	-0.795	-0.874	42.505	0.004	0.004	0.000	0.000	0.000	0.000
259	A	271	GLY	0	0.040	0.019	45.974	0.001	0.001	0.000	0.000	0.000	0.000
260	A	272	ILE	0	-0.024	-0.030	40.852	0.000	0.000	0.000	0.000	0.000	0.000
261	A	273	THR	0	0.005	0.000	42.937	0.002	0.002	0.000	0.000	0.000	0.000
262	A	274	LYS	1	0.833	0.903	43.919	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	275	TYR	0	0.008	0.007	42.956	0.000	0.000	0.000	0.000	0.000	0.000
264	A	276	THR	0	0.004	-0.017	40.476	0.000	0.000	0.000	0.000	0.000	0.000
265	A	277	GLU	-1	-0.977	-0.966	43.601	0.013	0.013	0.000	0.000	0.000	0.000
266	A	278	GLY	0	0.006	-0.001	45.507	0.001	0.001	0.000	0.000	0.000	0.000
267	A	279	ILE	0	-0.092	-0.052	44.032	0.000	0.000	0.000	0.000	0.000	0.000
268	A	280	TYR	0	-0.031	-0.005	40.419	0.001	0.001	0.000	0.000	0.000	0.000
269	A	281	CYS	0	-0.065	-0.016	44.335	0.002	0.002	0.000	0.000	0.000	0.000
270	A	282	SER	0	-0.016	-0.007	47.586	0.000	0.000	0.000	0.000	0.000	0.000

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