FMO DATABASE

FMODB ID: LJ4V9

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	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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3910536.680238
FMO2-HF: Nuclear repulsion	3795375.182581
FMO2-HF: Total energy	-115161.497657
FMO2-MP2: Total energy	-115491.668482

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.
-11.188	-7.547	5.96	-4.354	-5.243	-0.039

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 : -0.078 / 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	0.033	-0.008	3.409	-2.612	-0.796	0.055	-0.640	-1.230	0.000
4	A	4	GLU	-1	-0.827	-0.915	4.115	-0.882	-0.750	0.003	-0.020	-0.115	0.000
5	A	5	GLN	0	-0.072	-0.041	7.211	0.198	0.198	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.817	-0.887	4.191	0.392	0.508	0.000	-0.040	-0.075	0.000
7	A	7	MET	0	-0.027	0.007	6.781	0.262	0.262	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.010	0.010	9.368	0.117	0.117	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.799	-0.882	11.277	0.042	0.042	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.017	-0.005	10.075	0.059	0.059	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.025	0.012	11.433	0.027	0.027	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.009	0.022	15.771	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.846	-0.926	16.447	0.098	0.098	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.005	0.010	17.678	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.018	0.014	19.546	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.045	-0.024	20.492	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.091	-0.050	20.950	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.772	-0.866	23.444	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.898	-0.964	25.252	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.813	0.899	24.948	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.018	0.007	22.376	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.750	0.865	26.692	0.033	0.033	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.029	-0.005	26.226	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.003	0.007	20.273	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.003	-0.007	22.744	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.008	0.009	15.572	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.918	-0.973	18.299	-0.304	-0.304	0.000	0.000	0.000	0.000
28	A	40	PHE	0	-0.078	-0.051	13.075	0.008	0.008	0.000	0.000	0.000	0.000
29	A	41	GLN	0	0.000	0.003	7.393	0.093	0.093	0.000	0.000	0.000	0.000
30	A	42	ASP	-1	-0.861	-0.937	10.416	-0.894	-0.894	0.000	0.000	0.000	0.000
31	A	43	TYR	0	0.008	0.008	6.825	0.287	0.287	0.000	0.000	0.000	0.000
32	A	44	ASP	-1	-0.796	-0.897	13.575	-0.402	-0.402	0.000	0.000	0.000	0.000
33	A	45	ILE	0	-0.041	-0.033	15.313	0.026	0.026	0.000	0.000	0.000	0.000
34	A	46	SER	0	0.027	0.010	18.926	0.016	0.016	0.000	0.000	0.000	0.000
35	A	47	TYR	0	-0.053	-0.038	18.190	0.006	0.006	0.000	0.000	0.000	0.000
36	A	48	PHE	0	0.029	0.007	23.511	0.003	0.003	0.000	0.000	0.000	0.000
37	A	49	VAL	0	0.012	-0.007	26.080	0.008	0.008	0.000	0.000	0.000	0.000
38	A	50	THR	0	-0.031	-0.022	28.849	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	51	ASP	-1	-0.827	-0.916	30.909	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	52	VAL	0	0.030	0.008	27.521	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.838	-0.913	28.821	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.006	-0.019	29.742	0.003	0.003	0.000	0.000	0.000	0.000
43	A	55	PHE	0	-0.085	-0.048	23.396	0.005	0.005	0.000	0.000	0.000	0.000
44	A	56	LYS	1	0.844	0.922	25.209	0.055	0.055	0.000	0.000	0.000	0.000
45	A	57	GLU	-1	-0.904	-0.906	27.615	0.004	0.004	0.000	0.000	0.000	0.000
46	A	58	ASN	0	-0.040	-0.040	25.142	0.013	0.013	0.000	0.000	0.000	0.000
47	A	59	ASP	-1	-0.758	-0.866	20.535	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	60	GLN	0	-0.030	-0.015	20.059	0.016	0.016	0.000	0.000	0.000	0.000
49	A	61	TRP	0	-0.014	-0.014	19.665	0.024	0.024	0.000	0.000	0.000	0.000
50	A	62	LEU	0	0.027	0.018	16.506	0.004	0.004	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.840	-0.871	15.200	0.113	0.113	0.000	0.000	0.000	0.000
52	A	64	ILE	0	-0.036	-0.020	14.414	0.071	0.071	0.000	0.000	0.000	0.000
53	A	65	PHE	0	-0.002	0.014	12.284	0.062	0.062	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.036	0.031	9.194	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	67	LYS	1	0.761	0.879	8.972	-0.373	-0.373	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.872	0.908	8.896	-0.058	-0.058	0.000	0.000	0.000	0.000
57	A	69	ILE	0	0.010	0.027	8.568	0.062	0.062	0.000	0.000	0.000	0.000
58	A	70	MET	0	-0.038	-0.021	12.115	0.055	0.055	0.000	0.000	0.000	0.000
59	A	71	MET	0	0.003	-0.002	13.983	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	72	GLN	0	-0.031	-0.010	16.738	0.023	0.023	0.000	0.000	0.000	0.000
61	A	73	LYS	1	0.860	0.922	19.853	0.060	0.060	0.000	0.000	0.000	0.000
62	A	74	PRO	0	0.010	0.009	21.844	0.015	0.015	0.000	0.000	0.000	0.000
63	A	75	GLU	-1	-0.803	-0.883	25.031	-0.134	-0.134	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.880	-0.948	25.911	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	77	MET	0	-0.078	-0.027	24.736	0.000	0.000	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.946	-0.966	28.792	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	79	LEU	0	-0.080	-0.043	29.119	0.001	0.001	0.000	0.000	0.000	0.000
68	A	80	PHE	0	-0.014	-0.026	26.996	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	81	PRO	0	0.006	0.019	30.755	0.002	0.002	0.000	0.000	0.000	0.000
70	A	82	PRO	0	0.031	0.015	30.324	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.946	-0.972	30.849	-0.098	-0.098	0.000	0.000	0.000	0.000
72	A	84	LEU	0	-0.030	0.007	25.859	0.000	0.000	0.000	0.000	0.000	0.000
73	A	85	GLY	0	-0.021	-0.019	30.275	0.000	0.000	0.000	0.000	0.000	0.000
74	A	86	ASN	0	-0.077	-0.057	32.611	0.004	0.004	0.000	0.000	0.000	0.000
75	A	87	TRP	0	-0.037	-0.014	27.111	0.006	0.006	0.000	0.000	0.000	0.000
76	A	88	PHE	0	-0.012	-0.009	24.468	0.005	0.005	0.000	0.000	0.000	0.000
77	A	89	SER	0	-0.047	-0.045	22.085	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	90	TYR	0	-0.024	-0.036	18.037	0.016	0.016	0.000	0.000	0.000	0.000
79	A	91	ILE	0	0.029	0.029	16.383	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	92	ILE	0	-0.038	-0.037	11.366	0.056	0.056	0.000	0.000	0.000	0.000
81	A	93	LEU	0	0.009	0.014	9.374	-0.078	-0.078	0.000	0.000	0.000	0.000
82	A	94	PHE	0	0.040	-0.012	6.767	0.208	0.208	0.000	0.000	0.000	0.000
83	A	95	GLU	-1	-0.917	-0.980	6.857	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.869	-0.908	1.960	-0.347	-0.830	3.067	-1.163	-1.420	0.002
85	A	97	GLY	0	0.017	-0.004	2.225	-8.794	-6.861	2.836	-2.454	-2.314	-0.041
86	A	98	ASN	0	-0.058	-0.032	4.389	0.604	0.731	-0.001	-0.037	-0.089	0.000
87	A	99	LYS	1	0.812	0.897	6.746	0.915	0.915	0.000	0.000	0.000	0.000
88	A	100	LEU	0	-0.055	-0.037	10.569	-0.037	-0.037	0.000	0.000	0.000	0.000
89	A	101	ASP	-1	-0.832	-0.888	13.047	-0.331	-0.331	0.000	0.000	0.000	0.000
90	A	102	LEU	0	-0.030	-0.024	16.832	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	103	THR	0	-0.007	-0.009	18.601	0.024	0.024	0.000	0.000	0.000	0.000
92	A	104	LEU	0	-0.049	-0.017	22.192	0.004	0.004	0.000	0.000	0.000	0.000
93	A	105	ILE	0	0.031	0.013	24.927	0.002	0.002	0.000	0.000	0.000	0.000
94	A	106	PRO	0	0.045	0.025	28.223	0.006	0.006	0.000	0.000	0.000	0.000
95	A	107	ILE	0	-0.015	-0.015	30.203	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.787	0.884	32.148	0.052	0.052	0.000	0.000	0.000	0.000
97	A	109	GLU	-1	-0.794	-0.888	33.316	-0.074	-0.074	0.000	0.000	0.000	0.000
98	A	110	ALA	0	0.004	0.004	31.512	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.850	-0.931	32.617	-0.066	-0.066	0.000	0.000	0.000	0.000
100	A	112	ASP	-1	-0.881	-0.946	35.551	-0.075	-0.075	0.000	0.000	0.000	0.000
101	A	113	TYR	0	0.000	0.010	25.670	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	114	PHE	0	-0.012	-0.023	28.108	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	115	ALA	0	-0.085	-0.037	32.401	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	116	ASN	0	-0.078	-0.046	33.715	0.006	0.006	0.000	0.000	0.000	0.000
105	A	117	ASN	0	-0.026	-0.005	28.848	0.005	0.005	0.000	0.000	0.000	0.000
106	A	118	ASP	-1	-0.874	-0.945	26.738	-0.182	-0.182	0.000	0.000	0.000	0.000
107	A	119	GLY	0	0.043	0.027	24.945	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.049	-0.025	20.942	0.023	0.023	0.000	0.000	0.000	0.000
109	A	121	VAL	0	-0.048	-0.016	23.760	0.010	0.010	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.855	0.930	19.740	0.226	0.226	0.000	0.000	0.000	0.000
111	A	123	VAL	0	0.030	0.021	21.881	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	124	LEU	0	-0.056	-0.035	17.767	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	125	LEU	0	-0.013	-0.017	21.806	0.014	0.014	0.000	0.000	0.000	0.000
114	A	126	ASP	-1	-0.731	-0.828	24.177	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	127	LYS	1	0.832	0.926	25.928	0.032	0.032	0.000	0.000	0.000	0.000
116	A	128	ASP	-1	-0.826	-0.918	29.920	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.110	-0.063	31.663	0.004	0.004	0.000	0.000	0.000	0.000
118	A	130	PHE	0	-0.024	-0.003	33.296	0.002	0.002	0.000	0.000	0.000	0.000
119	A	131	ILE	0	-0.012	0.013	33.216	0.000	0.000	0.000	0.000	0.000	0.000
120	A	132	ASN	0	-0.068	-0.033	34.320	0.001	0.001	0.000	0.000	0.000	0.000
121	A	133	TYR	0	0.004	-0.040	28.850	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	134	LYS	1	0.865	0.955	29.144	0.112	0.112	0.000	0.000	0.000	0.000
123	A	135	VAL	0	0.024	0.014	29.202	0.004	0.004	0.000	0.000	0.000	0.000
124	A	136	THR	0	0.035	0.014	27.803	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	137	PRO	0	0.043	0.021	26.246	0.010	0.010	0.000	0.000	0.000	0.000
126	A	138	ASN	0	0.007	-0.018	24.177	0.008	0.008	0.000	0.000	0.000	0.000
127	A	139	ASP	-1	-0.746	-0.848	22.623	-0.174	-0.174	0.000	0.000	0.000	0.000
128	A	140	ARG	1	0.888	0.939	25.069	0.100	0.100	0.000	0.000	0.000	0.000
129	A	141	GLN	0	-0.037	-0.004	24.388	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	142	TYR	0	0.027	0.010	21.612	0.000	0.000	0.000	0.000	0.000	0.000
131	A	143	TRP	0	0.020	0.033	24.322	0.001	0.001	0.000	0.000	0.000	0.000
132	A	144	ILE	0	-0.042	-0.017	26.179	0.009	0.009	0.000	0.000	0.000	0.000
133	A	145	LYS	1	0.898	0.937	28.317	0.044	0.044	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.998	0.990	31.512	0.027	0.027	0.000	0.000	0.000	0.000
135	A	147	PRO	0	-0.016	0.029	34.143	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	148	THR	0	-0.012	-0.031	36.316	0.004	0.004	0.000	0.000	0.000	0.000
137	A	149	ALA	0	0.029	-0.003	39.634	0.000	0.000	0.000	0.000	0.000	0.000
138	A	150	ARG	1	0.796	0.872	41.069	0.036	0.036	0.000	0.000	0.000	0.000
139	A	151	GLU	-1	-0.724	-0.820	35.192	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	152	PHE	0	0.020	0.015	37.027	0.000	0.000	0.000	0.000	0.000	0.000
141	A	153	ASP	-1	-0.788	-0.861	38.187	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.759	-0.861	37.894	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	155	CYS	0	-0.067	-0.023	33.009	0.000	0.000	0.000	0.000	0.000	0.000
144	A	156	CYS	0	-0.042	-0.020	35.643	0.003	0.003	0.000	0.000	0.000	0.000
145	A	157	ASN	0	-0.068	-0.033	37.968	0.001	0.001	0.000	0.000	0.000	0.000
146	A	158	GLU	-1	-0.830	-0.927	33.676	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	159	PHE	0	-0.032	-0.013	32.206	0.002	0.002	0.000	0.000	0.000	0.000
148	A	160	TRP	0	-0.010	-0.016	35.235	0.003	0.003	0.000	0.000	0.000	0.000
149	A	161	MET	0	0.015	0.019	38.532	0.002	0.002	0.000	0.000	0.000	0.000
150	A	162	VAL	0	0.049	0.036	33.243	0.002	0.002	0.000	0.000	0.000	0.000
151	A	163	SER	0	0.040	0.037	35.282	0.002	0.002	0.000	0.000	0.000	0.000
152	A	164	THR	0	-0.067	-0.050	36.194	0.003	0.003	0.000	0.000	0.000	0.000
153	A	165	TYR	0	-0.048	-0.031	35.977	0.001	0.001	0.000	0.000	0.000	0.000
154	A	166	VAL	0	0.020	0.020	32.939	0.001	0.001	0.000	0.000	0.000	0.000
155	A	167	VAL	0	-0.005	0.003	35.538	0.002	0.002	0.000	0.000	0.000	0.000
156	A	168	LYS	1	0.863	0.925	38.908	0.013	0.013	0.000	0.000	0.000	0.000
157	A	169	GLY	0	0.042	0.026	36.778	0.000	0.000	0.000	0.000	0.000	0.000
158	A	170	LEU	0	-0.020	-0.014	34.111	0.001	0.001	0.000	0.000	0.000	0.000
159	A	171	ALA	0	-0.026	-0.014	37.951	0.002	0.002	0.000	0.000	0.000	0.000
160	A	172	ARG	1	0.903	0.949	40.474	0.009	0.009	0.000	0.000	0.000	0.000
161	A	173	ASN	0	-0.029	-0.016	38.693	0.001	0.001	0.000	0.000	0.000	0.000
162	A	174	GLU	-1	-0.890	-0.916	36.650	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	175	ILE	0	-0.033	-0.033	31.912	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	176	LEU	0	0.033	0.014	29.464	0.001	0.001	0.000	0.000	0.000	0.000
165	A	177	PHE	0	0.064	0.039	30.574	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	178	ALA	0	-0.011	-0.011	32.461	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	179	ILE	0	-0.006	-0.020	26.729	0.001	0.001	0.000	0.000	0.000	0.000
168	A	180	ASP	-1	-0.875	-0.933	27.183	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	181	HIS	0	0.023	0.003	28.179	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	182	LEU	0	-0.034	-0.023	28.061	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	183	ASN	0	-0.014	-0.015	24.133	0.006	0.006	0.000	0.000	0.000	0.000
172	A	184	GLU	-1	-0.943	-0.965	24.767	-0.074	-0.074	0.000	0.000	0.000	0.000
173	A	185	ILE	0	-0.014	0.002	26.407	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	186	VAL	0	-0.035	-0.003	29.460	0.002	0.002	0.000	0.000	0.000	0.000
175	A	187	ARG	1	0.895	0.922	24.377	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	188	PRO	0	0.000	0.002	24.593	0.002	0.002	0.000	0.000	0.000	0.000
177	A	189	ASN	0	0.018	0.010	26.573	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	190	LEU	0	-0.014	0.006	28.453	0.002	0.002	0.000	0.000	0.000	0.000
179	A	191	LEU	0	0.005	-0.004	22.695	0.003	0.003	0.000	0.000	0.000	0.000
180	A	192	ARG	1	0.901	0.950	26.498	0.060	0.060	0.000	0.000	0.000	0.000
181	A	193	MET	0	0.006	0.024	28.612	0.001	0.001	0.000	0.000	0.000	0.000
182	A	194	MET	0	-0.056	-0.023	26.196	0.002	0.002	0.000	0.000	0.000	0.000
183	A	195	ALA	0	0.025	0.013	25.916	0.003	0.003	0.000	0.000	0.000	0.000
184	A	196	TRP	0	0.016	-0.014	27.551	0.001	0.001	0.000	0.000	0.000	0.000
185	A	197	HIS	0	0.018	0.009	30.683	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	198	ILE	0	-0.003	-0.003	26.030	0.001	0.001	0.000	0.000	0.000	0.000
187	A	199	ALA	0	-0.002	0.000	29.379	0.001	0.001	0.000	0.000	0.000	0.000
188	A	200	SER	0	-0.050	-0.027	30.610	0.000	0.000	0.000	0.000	0.000	0.000
189	A	201	GLN	0	-0.075	-0.029	31.073	0.005	0.005	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.832	0.927	28.702	0.004	0.004	0.000	0.000	0.000	0.000
191	A	203	GLY	0	0.014	0.014	31.924	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	204	TYR	0	-0.002	0.004	26.749	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	205	SER	0	-0.048	-0.026	28.972	0.004	0.004	0.000	0.000	0.000	0.000
194	A	206	PHE	0	-0.014	-0.018	23.578	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	207	SER	0	0.033	0.023	21.166	0.002	0.002	0.000	0.000	0.000	0.000
196	A	208	MET	0	-0.042	-0.024	21.136	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	209	GLY	0	0.053	0.030	17.672	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	210	LYS	1	0.917	0.951	16.380	0.194	0.194	0.000	0.000	0.000	0.000
199	A	211	ASN	0	-0.031	-0.041	16.805	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	212	TYR	0	0.023	-0.001	18.068	0.012	0.012	0.000	0.000	0.000	0.000
201	A	213	LYS	1	0.829	0.932	11.204	0.382	0.382	0.000	0.000	0.000	0.000
202	A	214	PHE	0	0.077	0.044	13.737	0.003	0.003	0.000	0.000	0.000	0.000
203	A	215	MET	0	0.002	0.009	17.094	0.021	0.021	0.000	0.000	0.000	0.000
204	A	216	LYS	1	0.843	0.931	16.016	-0.115	-0.115	0.000	0.000	0.000	0.000
205	A	217	ARG	1	0.784	0.857	13.473	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	218	TYR	0	0.023	0.016	18.940	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	219	LEU	0	-0.057	-0.019	22.144	0.004	0.004	0.000	0.000	0.000	0.000
208	A	220	SER	0	-0.012	-0.036	22.238	0.014	0.014	0.000	0.000	0.000	0.000
209	A	221	ASN	0	0.001	-0.021	20.776	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	222	LYS	1	1.019	1.019	23.275	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	223	GLU	-1	-0.802	-0.872	25.748	0.031	0.031	0.000	0.000	0.000	0.000
212	A	224	TRP	0	0.059	0.018	17.007	0.003	0.003	0.000	0.000	0.000	0.000
213	A	225	GLU	-1	-0.926	-0.970	23.061	0.104	0.104	0.000	0.000	0.000	0.000
214	A	226	GLU	-1	-0.786	-0.879	24.671	0.034	0.034	0.000	0.000	0.000	0.000
215	A	227	LEU	0	0.042	0.037	21.573	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	228	MET	0	-0.026	0.000	20.010	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	229	SER	0	-0.064	-0.045	23.665	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	230	THR	0	-0.060	-0.040	25.981	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	231	TYR	0	0.010	0.016	21.615	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	232	SER	0	-0.042	-0.034	25.804	0.007	0.007	0.000	0.000	0.000	0.000
221	A	233	VAL	0	0.000	0.016	25.893	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	234	ASN	0	0.018	-0.001	27.457	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	235	GLY	0	0.030	0.008	28.992	0.001	0.001	0.000	0.000	0.000	0.000
224	A	236	TYR	0	0.042	0.023	32.704	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	237	GLN	0	0.020	0.000	35.374	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	238	GLU	-1	-0.768	-0.864	30.598	0.047	0.047	0.000	0.000	0.000	0.000
227	A	239	MET	0	0.009	0.027	30.169	0.001	0.001	0.000	0.000	0.000	0.000
228	A	240	TRP	0	0.041	0.011	32.383	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	241	LYS	1	0.849	0.925	30.809	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	242	SER	0	-0.008	-0.001	29.430	0.002	0.002	0.000	0.000	0.000	0.000
231	A	243	LEU	0	0.016	0.016	31.188	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	244	PHE	0	0.001	-0.012	33.502	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	245	THR	0	-0.029	-0.019	30.615	0.001	0.001	0.000	0.000	0.000	0.000
234	A	246	CYS	0	-0.025	-0.018	30.278	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	247	TYR	0	-0.011	-0.018	32.304	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	248	ALA	0	-0.034	-0.012	34.833	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	249	LEU	0	0.003	0.002	29.265	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	250	PHE	0	0.062	0.021	32.688	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	251	ARG	1	0.828	0.923	34.292	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	252	LYS	1	0.794	0.904	31.386	-0.032	-0.032	0.000	0.000	0.000	0.000
241	A	253	TYR	0	0.020	-0.011	29.789	0.000	0.000	0.000	0.000	0.000	0.000
242	A	254	SER	0	0.007	-0.034	34.393	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	255	LYS	1	0.848	0.939	36.900	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	256	ALA	0	0.029	0.028	35.952	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	257	VAL	0	-0.001	-0.003	34.350	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	258	SER	0	-0.058	-0.052	37.468	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	259	GLU	-1	-0.958	-0.981	41.067	0.008	0.008	0.000	0.000	0.000	0.000
248	A	260	GLY	0	0.002	-0.002	39.674	0.000	0.000	0.000	0.000	0.000	0.000
249	A	261	LEU	0	-0.060	-0.030	37.422	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	262	ALA	0	-0.021	0.002	41.807	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	263	TYR	0	-0.073	-0.056	39.483	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	264	LYS	1	0.825	0.908	44.455	0.014	0.014	0.000	0.000	0.000	0.000
253	A	265	TYR	0	0.021	-0.027	40.170	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	266	PRO	0	-0.033	-0.029	41.092	0.000	0.000	0.000	0.000	0.000	0.000
255	A	267	ASP	-1	-0.839	-0.916	44.199	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	268	TYR	0	-0.062	-0.059	41.385	0.001	0.001	0.000	0.000	0.000	0.000
257	A	269	ASP	-1	-0.718	-0.814	41.701	0.004	0.004	0.000	0.000	0.000	0.000
258	A	270	GLU	-1	-0.807	-0.861	42.864	0.002	0.002	0.000	0.000	0.000	0.000
259	A	271	GLY	0	0.041	0.018	46.411	0.001	0.001	0.000	0.000	0.000	0.000
260	A	272	ILE	0	-0.013	-0.017	40.782	0.000	0.000	0.000	0.000	0.000	0.000
261	A	273	THR	0	0.001	-0.009	43.134	0.002	0.002	0.000	0.000	0.000	0.000
262	A	274	LYS	1	0.837	0.906	44.056	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	275	TYR	0	-0.025	-0.005	42.896	0.000	0.000	0.000	0.000	0.000	0.000
264	A	276	THR	0	-0.037	-0.036	40.511	0.001	0.001	0.000	0.000	0.000	0.000
265	A	277	GLU	-1	-0.920	-0.952	43.418	0.012	0.012	0.000	0.000	0.000	0.000
266	A	278	GLY	0	0.030	0.014	45.058	0.001	0.001	0.000	0.000	0.000	0.000
267	A	279	ILE	0	-0.051	-0.023	43.650	0.000	0.000	0.000	0.000	0.000	0.000
268	A	280	TYR	0	-0.044	-0.020	40.035	0.001	0.001	0.000	0.000	0.000	0.000
269	A	281	CYS	0	-0.056	-0.025	44.060	0.002	0.002	0.000	0.000	0.000	0.000
270	A	282	SER	0	-0.082	-0.034	47.403	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)