FMO DATABASE

FMODB ID: JQ649

Calculation Name: 2BSZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BSZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q98D42

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3732638.381817
FMO2-HF: Nuclear repulsion	3629501.403117
FMO2-HF: Total energy	-103136.9787
FMO2-MP2: Total energy	-103444.932144

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:6:PRO)

Summations of interaction energy for fragment #1(A:6:PRO)

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.
-2.377	0.575	-0.002	-1.246	-1.704	0.001

Interaction energy analysis for fragmet #1(A:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.019

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	8	ASP	-1	-0.814	-0.900	3.866	-1.939	-0.130	-0.020	-0.815	-0.974	0.000
4	A	9	LEU	0	0.011	-0.010	6.404	0.277	0.277	0.000	0.000	0.000	0.000
5	A	10	ASP	-1	-0.823	-0.870	9.052	-0.071	-0.071	0.000	0.000	0.000	0.000
6	A	11	ALA	0	0.016	0.012	9.489	0.072	0.072	0.000	0.000	0.000	0.000
7	A	12	TYR	0	-0.014	-0.039	10.378	0.095	0.095	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.029	-0.028	12.082	0.046	0.046	0.000	0.000	0.000	0.000
9	A	14	ALA	0	-0.003	0.002	14.463	0.019	0.019	0.000	0.000	0.000	0.000
10	A	15	ARG	1	0.764	0.877	14.523	0.075	0.075	0.000	0.000	0.000	0.000
11	A	16	ILE	0	-0.067	-0.037	16.140	0.020	0.020	0.000	0.000	0.000	0.000
12	A	17	GLY	0	0.000	0.008	18.462	0.014	0.014	0.000	0.000	0.000	0.000
13	A	18	TYR	0	-0.056	-0.048	17.251	0.007	0.007	0.000	0.000	0.000	0.000
14	A	19	THR	0	-0.006	-0.013	18.372	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.004	0.017	20.511	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.006	-0.018	19.372	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.860	0.906	13.475	0.058	0.058	0.000	0.000	0.000	0.000
18	A	23	ASN	0	0.018	0.004	16.442	0.009	0.009	0.000	0.000	0.000	0.000
19	A	24	ALA	0	0.112	0.054	16.971	0.000	0.000	0.000	0.000	0.000	0.000
20	A	25	SER	0	-0.040	-0.006	18.197	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	26	LEU	0	0.068	0.016	21.329	0.008	0.008	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.820	-0.910	23.875	0.092	0.092	0.000	0.000	0.000	0.000
23	A	28	THR	0	0.009	0.016	18.038	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	29	LEU	0	0.017	0.017	18.914	0.000	0.000	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.787	0.870	20.864	-0.097	-0.097	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.003	0.009	22.194	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.023	0.012	16.181	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	33	HIS	0	-0.022	-0.006	19.834	0.011	0.011	0.000	0.000	0.000	0.000
29	A	34	PHE	0	0.040	0.022	21.705	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.007	0.018	20.736	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	36	HIS	0	0.059	0.040	15.103	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	37	PRO	0	0.011	-0.003	19.934	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	38	GLN	0	-0.070	-0.032	22.664	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.028	0.032	20.219	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	40	ILE	0	-0.030	-0.002	15.784	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	41	PRO	0	0.007	0.020	19.951	0.016	0.016	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.020	0.005	20.831	0.009	0.009	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.786	-0.898	20.538	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	44	ASN	0	-0.005	-0.020	21.745	0.010	0.010	0.000	0.000	0.000	0.000
40	A	45	ILE	0	0.019	0.018	22.679	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	46	ASP	-1	-0.792	-0.860	18.962	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	47	PRO	0	0.031	0.003	20.709	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	48	PHE	0	0.001	0.011	23.626	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.050	-0.027	24.124	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.019	0.004	25.851	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	51	ARG	1	0.793	0.880	21.124	0.035	0.035	0.000	0.000	0.000	0.000
47	A	52	PRO	0	0.002	-0.011	17.872	0.010	0.010	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.049	0.040	15.907	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.881	0.940	11.871	0.007	0.007	0.000	0.000	0.000	0.000
50	A	55	LEU	0	0.029	0.002	11.615	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	56	ASP	-1	-0.832	-0.904	7.215	0.159	0.159	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.034	0.004	3.739	-0.997	-0.334	0.019	-0.225	-0.457	0.001
53	A	58	ALA	0	-0.011	0.015	4.438	-0.586	-0.509	-0.001	-0.014	-0.062	0.000
54	A	59	ALA	0	0.045	0.012	5.330	-0.067	-0.039	-0.001	0.000	-0.026	0.000
55	A	60	LEU	0	-0.041	-0.007	8.299	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	61	GLN	0	-0.011	-0.024	3.559	-0.269	0.106	0.001	-0.192	-0.185	0.000
57	A	62	ASP	-1	-0.924	-0.955	8.556	-0.358	-0.358	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.819	0.895	10.580	0.016	0.016	0.000	0.000	0.000	0.000
59	A	64	ILE	0	-0.037	-0.017	12.464	0.013	0.013	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.043	-0.023	10.443	0.027	0.027	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.031	-0.013	9.115	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	67	GLY	0	0.018	0.012	13.243	0.027	0.027	0.000	0.000	0.000	0.000
63	A	68	GLY	0	-0.036	-0.020	15.714	0.031	0.031	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.744	0.844	16.844	0.069	0.069	0.000	0.000	0.000	0.000
65	A	70	GLY	0	0.043	0.017	17.694	0.005	0.005	0.000	0.000	0.000	0.000
66	A	71	GLY	0	0.002	-0.009	17.346	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	72	TYR	0	-0.014	-0.021	18.289	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	73	CYS	0	-0.023	-0.008	18.133	0.021	0.021	0.000	0.000	0.000	0.000
69	A	74	PHE	0	0.037	0.002	16.102	0.026	0.026	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.769	-0.872	13.647	0.141	0.141	0.000	0.000	0.000	0.000
71	A	76	HIS	0	-0.019	0.000	13.538	0.059	0.059	0.000	0.000	0.000	0.000
72	A	77	ASN	0	-0.026	-0.038	15.000	0.033	0.033	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.019	0.004	11.075	0.051	0.051	0.000	0.000	0.000	0.000
74	A	79	LEU	0	0.000	0.010	9.288	0.190	0.190	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.012	-0.007	11.307	0.058	0.058	0.000	0.000	0.000	0.000
76	A	81	MET	0	0.020	0.013	10.689	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	82	HIS	0	-0.027	-0.031	7.355	0.452	0.452	0.000	0.000	0.000	0.000
78	A	83	ALA	0	0.024	0.020	8.794	0.041	0.041	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.034	-0.018	10.665	-0.052	-0.052	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.926	0.954	9.331	-1.278	-1.278	0.000	0.000	0.000	0.000
81	A	86	ALA	0	-0.024	-0.004	7.244	-0.058	-0.058	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.060	-0.021	8.950	-0.151	-0.151	0.000	0.000	0.000	0.000
83	A	88	GLY	0	-0.012	-0.001	12.133	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	89	PHE	0	-0.066	-0.032	13.821	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.923	-0.945	14.754	0.378	0.378	0.000	0.000	0.000	0.000
86	A	91	VAL	0	-0.043	-0.029	13.941	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	92	GLY	0	-0.005	0.001	15.361	0.078	0.078	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.023	0.017	17.027	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	94	LEU	0	0.001	0.009	18.101	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.041	0.016	21.100	0.014	0.014	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.030	-0.014	23.503	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.879	0.940	26.711	-0.106	-0.106	0.000	0.000	0.000	0.000
93	A	98	VAL	0	0.027	0.005	27.889	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.034	-0.010	30.331	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	100	TRP	0	-0.006	0.008	31.771	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	101	GLY	0	-0.035	-0.015	33.747	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	102	GLN	0	-0.049	-0.026	36.552	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.031	-0.043	35.317	0.000	0.000	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.906	-0.943	37.496	0.038	0.038	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.913	-0.927	34.904	0.066	0.066	0.000	0.000	0.000	0.000
101	A	106	ALA	0	-0.009	-0.007	37.865	0.000	0.000	0.000	0.000	0.000	0.000
102	A	107	ILE	0	-0.057	-0.038	34.279	0.003	0.003	0.000	0.000	0.000	0.000
103	A	108	THR	0	0.033	0.018	31.694	0.002	0.002	0.000	0.000	0.000	0.000
104	A	109	ALA	0	0.053	0.023	28.667	0.005	0.005	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.776	0.871	24.966	-0.171	-0.171	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.003	-0.008	24.834	0.014	0.014	0.000	0.000	0.000	0.000
107	A	112	HIS	0	-0.009	-0.028	22.519	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	113	MET	0	0.002	0.019	15.048	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.025	0.006	20.843	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.020	-0.009	15.961	0.032	0.032	0.000	0.000	0.000	0.000
111	A	116	ARG	1	0.855	0.913	19.643	-0.276	-0.276	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.005	-0.016	18.619	0.045	0.045	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.736	-0.810	20.341	0.195	0.195	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.035	-0.029	21.067	0.012	0.012	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.869	-0.937	23.251	0.111	0.111	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.025	0.014	25.815	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.794	0.904	26.618	-0.138	-0.138	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.006	-0.028	24.415	0.008	0.008	0.000	0.000	0.000	0.000
119	A	124	TYR	0	-0.014	-0.007	23.652	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	125	ILE	0	-0.005	-0.004	23.183	0.020	0.020	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.012	-0.016	20.077	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.724	-0.837	21.145	0.194	0.194	0.000	0.000	0.000	0.000
123	A	128	VAL	0	0.012	0.010	17.812	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.037	0.019	20.102	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	130	PHE	0	-0.047	-0.036	20.976	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	131	GLY	0	0.016	-0.012	24.480	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	132	GLY	0	-0.074	-0.022	25.920	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	133	LEU	0	-0.029	-0.023	28.243	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	134	THR	0	0.009	0.027	23.979	0.005	0.005	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.029	0.036	25.093	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.029	-0.041	24.809	0.007	0.007	0.000	0.000	0.000	0.000
132	A	137	ALA	0	0.003	-0.011	25.472	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	138	PRO	0	0.006	0.016	23.129	0.003	0.003	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.029	-0.007	25.037	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.011	-0.004	27.213	0.014	0.014	0.000	0.000	0.000	0.000
136	A	141	LEU	0	0.007	0.000	27.202	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.831	-0.910	29.931	0.090	0.090	0.000	0.000	0.000	0.000
138	A	143	PRO	0	0.005	0.002	33.739	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	144	GLY	0	-0.030	-0.013	36.167	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	145	ARG	1	0.811	0.901	34.880	-0.090	-0.090	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.842	-0.926	35.767	0.066	0.066	0.000	0.000	0.000	0.000
142	A	147	GLN	0	-0.052	-0.021	31.365	0.004	0.004	0.000	0.000	0.000	0.000
143	A	148	LYS	1	0.866	0.927	33.850	-0.061	-0.061	0.000	0.000	0.000	0.000
144	A	149	THR	0	0.002	0.009	29.981	0.003	0.003	0.000	0.000	0.000	0.000
145	A	150	PRO	0	-0.007	-0.017	28.642	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	151	HIS	0	0.046	0.044	29.308	0.001	0.001	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.759	-0.859	32.698	0.061	0.061	0.000	0.000	0.000	0.000
148	A	153	PRO	0	-0.032	-0.010	34.127	0.005	0.005	0.000	0.000	0.000	0.000
149	A	154	PHE	0	0.029	-0.004	30.223	0.001	0.001	0.000	0.000	0.000	0.000
150	A	155	ARG	1	0.836	0.907	33.955	-0.069	-0.069	0.000	0.000	0.000	0.000
151	A	156	ILE	0	0.029	0.025	29.302	0.003	0.003	0.000	0.000	0.000	0.000
152	A	157	VAL	0	-0.021	-0.008	33.589	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.885	-0.958	34.958	0.103	0.103	0.000	0.000	0.000	0.000
154	A	159	ALA	0	-0.025	-0.016	36.817	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.842	-0.910	37.369	0.087	0.087	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.872	-0.925	35.072	0.092	0.092	0.000	0.000	0.000	0.000
157	A	162	HIS	0	-0.179	-0.116	32.879	0.004	0.004	0.000	0.000	0.000	0.000
158	A	163	PHE	0	0.077	0.052	30.405	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	164	ARG	1	0.868	0.923	32.331	-0.077	-0.077	0.000	0.000	0.000	0.000
160	A	165	LEU	0	0.023	0.036	27.867	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	166	GLN	0	-0.001	-0.016	31.730	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	167	ALA	0	0.052	0.026	33.257	0.003	0.003	0.000	0.000	0.000	0.000
163	A	168	ALA	0	-0.017	-0.001	35.258	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	169	ILE	0	-0.002	-0.017	34.819	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	170	GLY	0	-0.013	-0.011	39.409	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.000	0.000	42.593	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.846	-0.890	41.801	0.045	0.045	0.000	0.000	0.000	0.000
168	A	173	TRP	0	-0.027	-0.008	36.074	0.003	0.003	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.856	0.928	37.022	-0.048	-0.048	0.000	0.000	0.000	0.000
170	A	175	SER	0	0.034	0.005	35.330	0.005	0.005	0.000	0.000	0.000	0.000
171	A	176	LEU	0	-0.002	0.015	29.036	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	177	TYR	0	-0.010	-0.053	25.293	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.867	0.955	31.067	-0.094	-0.094	0.000	0.000	0.000	0.000
174	A	179	PHE	0	-0.014	-0.013	26.982	0.004	0.004	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.766	-0.872	27.535	0.150	0.150	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.021	-0.009	25.872	0.013	0.013	0.000	0.000	0.000	0.000
177	A	182	GLN	0	0.045	0.047	24.316	0.008	0.008	0.000	0.000	0.000	0.000
178	A	183	PRO	0	-0.011	0.010	19.915	0.004	0.004	0.000	0.000	0.000	0.000
179	A	184	GLN	0	-0.080	-0.050	19.467	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	185	TYR	0	-0.014	-0.018	15.175	0.067	0.067	0.000	0.000	0.000	0.000
181	A	186	GLU	-1	-0.854	-0.941	9.347	1.282	1.282	0.000	0.000	0.000	0.000
182	A	187	VAL	0	0.016	0.018	13.624	-0.050	-0.050	0.000	0.000	0.000	0.000
183	A	188	ASP	-1	-0.773	-0.872	15.809	0.238	0.238	0.000	0.000	0.000	0.000
184	A	189	TYR	0	0.018	-0.018	15.283	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.071	-0.040	14.889	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	191	VAL	0	0.018	0.006	16.795	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	192	THR	0	-0.030	-0.025	20.470	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	193	ASN	0	0.043	0.029	17.278	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	194	TYR	0	-0.001	0.024	19.815	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	195	PHE	0	0.034	0.031	21.140	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	196	LEU	0	-0.015	-0.015	22.635	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	197	SER	0	-0.026	-0.014	20.731	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	198	THR	0	-0.039	-0.035	22.726	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	199	SER	0	0.003	0.016	25.374	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	200	PRO	0	0.019	-0.008	28.450	0.001	0.001	0.000	0.000	0.000	0.000
196	A	201	THR	0	-0.038	-0.016	31.250	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	SER	0	-0.011	-0.006	26.167	0.004	0.004	0.000	0.000	0.000	0.000
198	A	203	HIS	0	0.023	0.003	27.214	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	204	PHE	0	-0.040	-0.028	24.806	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	205	LEU	0	-0.001	0.012	25.353	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	206	SER	0	-0.013	-0.009	28.627	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	207	SER	0	0.007	-0.010	30.605	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	208	VAL	0	0.020	0.036	28.734	0.001	0.001	0.000	0.000	0.000	0.000
204	A	209	ILE	0	-0.057	-0.042	27.303	0.003	0.003	0.000	0.000	0.000	0.000
205	A	210	ALA	0	-0.002	0.001	26.239	0.003	0.003	0.000	0.000	0.000	0.000
206	A	211	ALA	0	0.001	0.001	26.012	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	ARG	1	0.786	0.889	22.941	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	213	ALA	0	-0.008	0.009	26.140	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.034	0.006	27.749	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	215	PRO	0	0.013	0.002	29.813	0.005	0.005	0.000	0.000	0.000	0.000
211	A	216	ASP	-1	-0.802	-0.863	31.692	0.023	0.023	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.805	0.880	33.237	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	218	ARG	1	0.772	0.856	28.365	-0.068	-0.068	0.000	0.000	0.000	0.000
214	A	219	TYR	0	0.017	0.006	30.197	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	220	ALA	0	0.011	-0.002	30.089	0.005	0.005	0.000	0.000	0.000	0.000
216	A	221	LEU	0	-0.006	0.003	30.537	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	222	ARG	1	0.953	0.974	30.522	-0.048	-0.048	0.000	0.000	0.000	0.000
218	A	223	GLY	0	0.030	0.018	32.837	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	224	ASN	0	0.000	-0.001	34.342	0.000	0.000	0.000	0.000	0.000	0.000
220	A	225	ARG	1	0.894	0.947	36.710	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	226	LEU	0	0.032	0.006	33.993	0.004	0.004	0.000	0.000	0.000	0.000
222	A	227	SER	0	-0.029	-0.017	35.152	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	ILE	0	-0.023	-0.012	34.823	0.001	0.001	0.000	0.000	0.000	0.000
224	A	229	HIS	0	0.009	0.006	34.572	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	230	HIS	0	-0.019	-0.026	35.810	0.003	0.003	0.000	0.000	0.000	0.000
226	A	231	LEU	0	-0.003	-0.005	35.400	0.002	0.002	0.000	0.000	0.000	0.000
227	A	232	GLY	0	-0.010	0.010	37.839	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	233	GLY	0	-0.006	-0.013	40.687	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	234	ARG	1	0.835	0.882	42.004	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	235	THR	0	-0.026	0.006	39.036	0.001	0.001	0.000	0.000	0.000	0.000
231	A	236	GLU	-1	-0.783	-0.854	39.608	0.014	0.014	0.000	0.000	0.000	0.000
232	A	237	GLN	0	0.030	0.004	39.533	0.005	0.005	0.000	0.000	0.000	0.000
233	A	238	THR	0	-0.056	-0.031	39.447	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	239	GLU	-1	-0.940	-0.947	39.482	0.014	0.014	0.000	0.000	0.000	0.000
235	A	240	ILE	0	-0.036	-0.020	35.584	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	241	ALA	0	0.038	0.018	39.711	0.001	0.001	0.000	0.000	0.000	0.000
237	A	242	THR	0	-0.047	-0.055	40.217	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	243	ALA	0	0.044	0.001	36.009	0.001	0.001	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.023	0.023	35.245	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	245	ASP	-1	-0.760	-0.852	35.670	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.011	0.008	32.523	0.001	0.001	0.000	0.000	0.000	0.000
242	A	247	ALA	0	0.016	0.004	31.231	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	ASP	-1	-0.781	-0.870	31.130	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	249	THR	0	-0.054	-0.034	32.694	0.000	0.000	0.000	0.000	0.000	0.000
245	A	250	LEU	0	-0.029	-0.024	27.384	0.002	0.002	0.000	0.000	0.000	0.000
246	A	251	GLN	0	0.022	0.010	27.711	0.001	0.001	0.000	0.000	0.000	0.000
247	A	252	GLY	0	-0.020	-0.001	28.728	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	253	LEU	0	-0.055	-0.019	31.136	0.000	0.000	0.000	0.000	0.000	0.000
249	A	254	LEU	0	-0.015	-0.008	27.893	0.004	0.004	0.000	0.000	0.000	0.000
250	A	255	GLY	0	0.048	0.047	26.156	0.004	0.004	0.000	0.000	0.000	0.000
251	A	256	ILE	0	-0.056	-0.039	23.362	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	257	ILE	0	0.025	0.005	21.108	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	258	ILE	0	0.022	0.013	23.656	0.007	0.007	0.000	0.000	0.000	0.000
254	A	259	PRO	0	-0.042	-0.026	21.308	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	260	ASP	-1	-0.769	-0.857	23.858	-0.049	-0.049	0.000	0.000	0.000	0.000
256	A	261	ARG	1	0.773	0.850	27.218	0.032	0.032	0.000	0.000	0.000	0.000
257	A	262	THR	0	-0.039	-0.023	30.339	0.005	0.005	0.000	0.000	0.000	0.000
258	A	263	ALA	0	0.020	-0.001	28.727	0.004	0.004	0.000	0.000	0.000	0.000
259	A	264	PHE	0	0.033	0.011	28.167	0.005	0.005	0.000	0.000	0.000	0.000
260	A	265	GLU	-1	-0.802	-0.912	30.505	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	266	ALA	0	-0.057	0.000	33.398	0.002	0.002	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.877	0.923	29.488	0.006	0.006	0.000	0.000	0.000	0.000
263	A	268	VAL	0	-0.017	0.007	33.038	0.004	0.004	0.000	0.000	0.000	0.000
264	A	269	ARG	1	0.902	0.951	35.056	0.013	0.013	0.000	0.000	0.000	0.000
265	A	270	GLU	-1	-0.849	-0.896	33.628	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	271	THR	0	-0.019	-0.037	33.062	0.002	0.002	0.000	0.000	0.000	0.000
267	A	272	LYS	1	0.830	0.919	36.371	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	273	ILE	0	-0.045	-0.002	32.778	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	VAL	0	-0.044	-0.020	37.152	0.002	0.002	0.000	0.000	0.000	0.000
270	A	275	GLU	-1	-0.929	-0.959	39.652	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)