FMO DATABASE

FMODB ID: 5J25Z

Calculation Name: 2PT7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PT7

Chain ID: A

ChEMBL ID:

UniProt ID: Q7BK04

Base Structure: X-ray

Registration Date: 2023-09-21

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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4795141.802731
FMO2-HF: Nuclear repulsion	4665602.854578
FMO2-HF: Total energy	-129538.948153
FMO2-MP2: Total energy	-129913.506643

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:LEU)

Summations of interaction energy for fragment #1(A:6: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.
-15.73	-8.44	1.334	-3.76	-4.865	-0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.013

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	ALA	0	0.018	-0.010	2.902	-4.617	-2.022	0.083	-1.276	-1.402	0.006
4	A	9	GLU	-1	-0.865	-0.939	2.555	-8.182	-5.170	1.048	-1.649	-2.411	-0.017
5	A	10	ASP	-1	-0.859	-0.917	2.980	-5.454	-3.771	0.203	-0.835	-1.052	-0.008
6	A	11	LYS	1	0.899	0.939	5.530	0.343	0.343	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.851	0.928	6.072	1.577	1.577	0.000	0.000	0.000	0.000
8	A	13	PHE	0	0.011	-0.003	8.190	0.177	0.177	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.034	0.028	9.782	0.171	0.171	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.875	-0.946	11.651	-0.117	-0.117	0.000	0.000	0.000	0.000
11	A	16	VAL	0	-0.030	0.000	12.714	0.062	0.062	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.904	-0.961	12.227	-0.577	-0.577	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.825	0.893	15.395	0.246	0.246	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.062	0.045	17.651	0.037	0.037	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.003	-0.006	17.505	0.029	0.029	0.000	0.000	0.000	0.000
16	A	21	LYS	1	0.918	0.959	16.370	0.325	0.325	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.962	-0.973	21.371	-0.114	-0.114	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.012	-0.008	23.132	0.018	0.018	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.022	-0.009	24.230	0.014	0.014	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.001	-0.009	24.798	0.014	0.014	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.031	0.021	27.001	0.018	0.018	0.000	0.000	0.000	0.000
22	A	27	PRO	0	-0.015	0.001	29.515	0.012	0.012	0.000	0.000	0.000	0.000
23	A	28	LEU	0	0.023	0.016	31.518	0.008	0.008	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.979	0.991	25.234	0.122	0.122	0.000	0.000	0.000	0.000
25	A	30	HIS	0	-0.023	-0.010	31.352	0.010	0.010	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.015	0.009	35.119	0.006	0.006	0.000	0.000	0.000	0.000
27	A	32	THR	0	-0.031	-0.045	35.545	0.005	0.005	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.927	-0.960	36.493	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.929	-0.974	38.353	-0.055	-0.055	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.045	-0.019	41.014	0.004	0.004	0.000	0.000	0.000	0.000
31	A	36	PHE	0	0.011	-0.031	40.724	0.004	0.004	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.078	0.054	39.760	0.002	0.002	0.000	0.000	0.000	0.000
33	A	38	ASP	-1	-0.902	-0.958	40.744	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	39	PHE	0	-0.040	-0.033	43.681	0.002	0.002	0.000	0.000	0.000	0.000
35	A	40	LEU	0	0.000	-0.012	37.687	0.002	0.002	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.909	0.966	38.566	0.037	0.037	0.000	0.000	0.000	0.000
37	A	42	MET	0	-0.077	-0.003	41.076	0.003	0.003	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.916	-0.959	42.930	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	44	ASN	0	-0.062	-0.029	43.715	0.000	0.000	0.000	0.000	0.000	0.000
40	A	45	ILE	0	-0.002	0.016	41.795	0.000	0.000	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.081	-0.063	43.148	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.860	-0.937	43.433	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.010	0.006	42.142	0.002	0.002	0.000	0.000	0.000	0.000
44	A	49	CYS	0	-0.003	-0.002	45.355	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	50	TYR	0	-0.006	0.007	47.611	0.002	0.002	0.000	0.000	0.000	0.000
46	A	51	ASN	0	0.044	0.004	49.161	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.020	0.012	51.527	0.000	0.000	0.000	0.000	0.000	0.000
48	A	53	ASN	0	-0.008	-0.011	52.823	0.000	0.000	0.000	0.000	0.000	0.000
49	A	54	LYS	1	0.889	0.946	51.865	0.038	0.038	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.042	0.037	53.681	0.001	0.001	0.000	0.000	0.000	0.000
51	A	56	VAL	0	-0.047	-0.015	47.383	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	57	TRP	0	-0.002	-0.012	50.154	0.003	0.003	0.000	0.000	0.000	0.000
53	A	58	VAL	0	0.025	0.012	46.901	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.007	0.023	48.114	0.002	0.002	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.926	0.964	47.604	0.016	0.016	0.000	0.000	0.000	0.000
56	A	61	ASN	0	-0.007	-0.018	44.562	0.001	0.001	0.000	0.000	0.000	0.000
57	A	62	ASN	0	-0.037	-0.029	48.350	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	63	GLY	0	0.006	0.011	51.372	0.001	0.001	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.905	-0.936	52.992	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	65	TRP	0	0.020	0.002	49.537	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	66	GLN	0	0.027	-0.007	52.453	0.001	0.001	0.000	0.000	0.000	0.000
62	A	67	PRO	0	-0.012	0.009	52.458	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	68	PHE	0	0.010	-0.004	50.552	0.001	0.001	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.903	-0.951	52.930	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	70	VAL	0	0.007	0.000	49.357	0.000	0.000	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.916	0.952	52.293	0.024	0.024	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.902	-0.950	52.867	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.895	0.969	46.462	0.032	0.032	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.955	0.967	47.581	0.046	0.046	0.000	0.000	0.000	0.000
70	A	75	ALA	0	0.028	0.005	44.657	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	76	PHE	0	0.041	0.024	46.033	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	77	SER	0	-0.057	-0.022	48.540	0.001	0.001	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.129	0.060	48.100	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	79	SER	0	-0.017	-0.007	46.607	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.856	0.929	40.168	0.060	0.060	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.066	0.044	43.132	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	82	MET	0	0.012	0.006	43.650	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	83	HIS	0	-0.052	-0.018	37.103	0.000	0.000	0.000	0.000	0.000	0.000
79	A	84	PHE	0	0.089	0.038	38.144	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.056	0.030	38.658	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.981	0.985	38.582	0.069	0.069	0.000	0.000	0.000	0.000
82	A	87	CYS	0	-0.057	-0.013	34.857	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	88	CYS	0	0.024	0.016	34.245	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.015	0.012	35.013	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	90	SER	0	-0.012	-0.002	33.193	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	91	PHE	0	-0.004	0.007	27.441	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.864	0.940	28.866	0.108	0.108	0.000	0.000	0.000	0.000
88	A	93	LYS	1	0.892	0.947	25.905	0.172	0.172	0.000	0.000	0.000	0.000
89	A	94	LYS	1	0.940	0.980	32.493	0.088	0.088	0.000	0.000	0.000	0.000
90	A	95	THR	0	-0.016	-0.013	36.261	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	96	ILE	0	-0.009	-0.006	39.191	0.002	0.002	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.859	-0.929	42.204	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	98	ASN	0	-0.054	-0.049	45.450	0.000	0.000	0.000	0.000	0.000	0.000
94	A	99	TYR	0	-0.029	-0.019	48.158	0.002	0.002	0.000	0.000	0.000	0.000
95	A	100	GLU	-1	-0.876	-0.933	46.700	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.123	-0.054	42.943	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.063	0.035	44.711	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.027	-0.012	44.641	0.002	0.002	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.008	-0.002	37.908	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	105	SER	0	-0.023	-0.023	39.598	0.003	0.003	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.082	-0.080	35.319	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	107	ASN	0	-0.034	-0.031	32.636	0.001	0.001	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.044	0.027	34.013	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.022	-0.020	29.215	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	110	ASN	0	-0.057	-0.019	29.122	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	111	GLY	0	0.030	0.007	30.929	0.004	0.004	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.849	-0.920	31.970	-0.059	-0.059	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.924	0.961	35.763	0.048	0.048	0.000	0.000	0.000	0.000
109	A	114	VAL	0	0.020	0.010	37.136	0.004	0.004	0.000	0.000	0.000	0.000
110	A	115	GLN	0	0.037	0.047	39.777	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.020	-0.023	40.431	0.002	0.002	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.002	0.008	44.214	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	118	LEU	0	-0.029	-0.016	45.337	0.001	0.001	0.000	0.000	0.000	0.000
114	A	119	SER	0	0.066	0.062	49.085	0.001	0.001	0.000	0.000	0.000	0.000
115	A	120	PRO	0	0.045	0.008	50.894	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	121	VAL	0	-0.016	-0.009	50.389	0.001	0.001	0.000	0.000	0.000	0.000
117	A	122	THR	0	-0.073	-0.051	51.121	0.002	0.002	0.000	0.000	0.000	0.000
118	A	123	VAL	0	0.011	-0.001	53.946	0.000	0.000	0.000	0.000	0.000	0.000
119	A	124	ASN	0	0.031	0.031	56.146	0.000	0.000	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.863	-0.947	54.119	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-1.011	-0.996	53.235	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	127	THR	0	-0.055	-0.033	53.033	0.001	0.001	0.000	0.000	0.000	0.000
123	A	128	ILE	0	-0.034	-0.015	46.517	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	129	SER	0	-0.038	-0.005	48.844	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.003	-0.019	43.030	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	131	SER	0	-0.015	0.005	44.446	0.004	0.004	0.000	0.000	0.000	0.000
127	A	132	ILE	0	0.003	0.004	39.382	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.968	0.999	39.338	0.042	0.042	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.037	-0.038	39.037	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	135	PRO	0	-0.009	0.003	35.203	0.003	0.003	0.000	0.000	0.000	0.000
131	A	136	SER	0	-0.093	-0.045	38.002	0.004	0.004	0.000	0.000	0.000	0.000
132	A	137	LYS	1	1.021	1.008	37.036	0.026	0.026	0.000	0.000	0.000	0.000
133	A	138	THR	0	0.009	-0.007	37.746	0.002	0.002	0.000	0.000	0.000	0.000
134	A	139	THR	0	-0.028	-0.020	37.639	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.007	0.004	40.215	0.002	0.002	0.000	0.000	0.000	0.000
136	A	141	PRO	0	0.032	0.024	43.225	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	142	HIS	0	0.123	0.074	44.602	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	143	SER	0	0.050	0.024	46.934	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	144	PHE	0	0.027	0.021	47.782	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	145	PHE	0	-0.016	-0.016	45.645	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.856	-0.934	50.856	0.005	0.005	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.986	-0.993	51.908	0.007	0.007	0.000	0.000	0.000	0.000
143	A	148	GLN	0	-0.053	-0.023	52.587	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	149	GLY	0	-0.005	0.011	54.988	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	150	PHE	0	0.010	0.015	50.389	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	151	TYR	0	0.034	-0.026	50.124	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	ASN	0	-0.028	-0.021	56.394	0.001	0.001	0.000	0.000	0.000	0.000
148	A	153	LEU	0	-0.005	0.011	58.760	0.000	0.000	0.000	0.000	0.000	0.000
149	A	154	LEU	0	-0.005	0.008	55.977	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.904	-0.948	60.672	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.007	-0.006	59.617	0.001	0.001	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.972	0.986	58.073	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.886	-0.966	57.424	0.005	0.005	0.000	0.000	0.000	0.000
154	A	159	GLN	0	-0.052	-0.017	57.139	0.001	0.001	0.000	0.000	0.000	0.000
155	A	160	ALA	0	0.017	0.016	55.592	0.000	0.000	0.000	0.000	0.000	0.000
156	A	161	ILE	0	-0.010	-0.012	52.214	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	162	SER	0	0.008	0.001	51.960	0.001	0.001	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.010	0.021	52.130	0.000	0.000	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.018	-0.013	47.304	0.000	0.000	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.846	0.928	47.633	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.859	-0.934	47.290	0.008	0.008	0.000	0.000	0.000	0.000
162	A	167	GLY	0	-0.061	-0.036	48.262	0.000	0.000	0.000	0.000	0.000	0.000
163	A	168	ILE	0	-0.017	-0.008	42.488	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.051	0.039	43.229	0.000	0.000	0.000	0.000	0.000	0.000
165	A	170	ILE	0	-0.044	-0.013	43.728	0.001	0.001	0.000	0.000	0.000	0.000
166	A	171	GLY	0	-0.033	-0.023	42.627	0.000	0.000	0.000	0.000	0.000	0.000
167	A	172	LYS	1	0.905	0.959	43.407	0.002	0.002	0.000	0.000	0.000	0.000
168	A	173	ASN	0	0.000	0.003	42.943	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	174	VAL	0	0.002	0.002	43.838	0.000	0.000	0.000	0.000	0.000	0.000
170	A	175	ILE	0	0.011	0.001	43.900	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	176	VAL	0	0.001	0.015	44.801	0.002	0.002	0.000	0.000	0.000	0.000
172	A	177	CYS	0	-0.039	-0.021	45.832	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	178	GLY	0	0.104	0.043	48.382	0.002	0.002	0.000	0.000	0.000	0.000
174	A	179	GLY	0	0.039	0.030	48.949	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.009	-0.031	45.316	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.029	0.023	46.362	0.001	0.001	0.000	0.000	0.000	0.000
177	A	182	SER	0	-0.011	-0.004	47.777	0.002	0.002	0.000	0.000	0.000	0.000
178	A	183	GLY	0	0.001	-0.004	45.557	0.002	0.002	0.000	0.000	0.000	0.000
179	A	184	LYS	1	0.863	0.953	44.079	0.029	0.029	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.101	0.034	38.340	0.002	0.002	0.000	0.000	0.000	0.000
181	A	186	THR	0	-0.036	-0.026	41.005	0.001	0.001	0.000	0.000	0.000	0.000
182	A	187	TYR	0	0.039	0.007	42.605	0.002	0.002	0.000	0.000	0.000	0.000
183	A	188	ILE	0	0.041	0.028	39.579	0.002	0.002	0.000	0.000	0.000	0.000
184	A	189	LYS	1	0.880	0.936	36.912	0.018	0.018	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.076	-0.025	39.953	0.003	0.003	0.000	0.000	0.000	0.000
186	A	191	ILE	0	0.040	0.014	42.799	0.003	0.003	0.000	0.000	0.000	0.000
187	A	192	MET	0	-0.037	-0.012	34.670	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-1.002	-0.992	39.499	0.014	0.014	0.000	0.000	0.000	0.000
189	A	194	PHE	0	0.000	0.001	41.478	0.002	0.002	0.000	0.000	0.000	0.000
190	A	195	ILE	0	-0.028	0.003	37.291	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	196	PRO	0	0.022	0.014	39.260	0.002	0.002	0.000	0.000	0.000	0.000
192	A	197	LYS	1	0.955	0.968	36.292	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	198	GLU	-1	-0.970	-0.994	34.709	0.033	0.033	0.000	0.000	0.000	0.000
194	A	199	GLU	-1	-0.860	-0.906	34.155	0.007	0.007	0.000	0.000	0.000	0.000
195	A	200	ARG	1	0.795	0.893	24.562	0.006	0.006	0.000	0.000	0.000	0.000
196	A	201	ILE	0	-0.010	0.006	31.122	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	202	ILE	0	-0.017	-0.018	27.359	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	203	SER	0	-0.013	0.005	29.840	0.001	0.001	0.000	0.000	0.000	0.000
199	A	204	ILE	0	-0.007	-0.004	29.754	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	205	GLU	-1	-0.782	-0.903	30.696	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	206	ASP	-1	-0.883	-0.936	30.643	-0.072	-0.072	0.000	0.000	0.000	0.000
202	A	207	THR	0	-0.035	-0.017	30.208	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.910	-0.956	27.968	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	209	GLU	-1	-0.893	-0.937	30.811	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	210	ILE	0	-0.059	-0.042	33.284	0.007	0.007	0.000	0.000	0.000	0.000
206	A	211	VAL	0	-0.032	-0.011	32.516	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	PHE	0	0.029	0.001	30.332	0.001	0.001	0.000	0.000	0.000	0.000
208	A	213	LYS	1	0.904	0.945	32.604	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	214	HIS	0	0.021	0.021	35.354	0.007	0.007	0.000	0.000	0.000	0.000
210	A	215	HIS	0	0.046	0.021	32.664	0.004	0.004	0.000	0.000	0.000	0.000
211	A	216	LYS	1	0.940	0.957	29.088	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	217	ASN	0	0.026	0.028	27.173	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	218	TYR	0	0.038	0.017	27.043	0.000	0.000	0.000	0.000	0.000	0.000
214	A	219	THR	0	-0.062	-0.034	23.529	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	GLN	0	-0.005	0.009	25.555	0.002	0.002	0.000	0.000	0.000	0.000
216	A	221	LEU	0	-0.038	-0.020	24.683	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	222	PHE	0	0.034	0.009	25.236	0.005	0.005	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.034	-0.014	26.517	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	224	GLY	0	0.017	-0.006	28.826	0.004	0.004	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.060	-0.028	27.851	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	226	ASN	0	-0.025	-0.026	26.720	0.014	0.014	0.000	0.000	0.000	0.000
222	A	227	ILE	0	0.007	0.034	24.028	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	228	THR	0	0.040	0.015	27.906	0.009	0.009	0.000	0.000	0.000	0.000
224	A	229	SER	0	0.059	0.008	30.409	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	230	ALA	0	0.091	0.042	32.317	0.003	0.003	0.000	0.000	0.000	0.000
226	A	231	ASP	-1	-0.861	-0.926	27.848	-0.104	-0.104	0.000	0.000	0.000	0.000
227	A	232	CYS	0	-0.060	-0.024	27.802	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	233	LEU	0	0.048	0.022	28.870	0.004	0.004	0.000	0.000	0.000	0.000
229	A	234	LYS	1	0.963	0.979	27.889	0.096	0.096	0.000	0.000	0.000	0.000
230	A	235	SER	0	-0.054	-0.039	24.976	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	236	CYS	0	0.011	0.006	27.071	0.007	0.007	0.000	0.000	0.000	0.000
232	A	237	LEU	0	0.027	0.020	28.938	0.007	0.007	0.000	0.000	0.000	0.000
233	A	238	ARG	1	0.862	0.939	26.352	0.076	0.076	0.000	0.000	0.000	0.000
234	A	239	MET	0	-0.038	0.011	23.396	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.956	0.973	26.617	0.005	0.005	0.000	0.000	0.000	0.000
236	A	241	PRO	0	0.010	0.012	29.526	0.006	0.006	0.000	0.000	0.000	0.000
237	A	242	ASP	-1	-0.809	-0.886	31.385	0.010	0.010	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.712	0.844	33.998	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	244	ILE	0	0.011	0.002	33.253	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	245	ILE	0	-0.007	-0.011	34.057	0.001	0.001	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.003	0.002	34.326	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	GLY	0	0.038	0.020	35.263	0.003	0.003	0.000	0.000	0.000	0.000
243	A	248	GLU	-1	-0.931	-0.946	36.884	-0.040	-0.040	0.000	0.000	0.000	0.000
244	A	249	LEU	0	-0.021	0.007	38.501	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	250	ARG	1	0.748	0.826	36.054	0.057	0.057	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.035	-0.034	40.064	0.000	0.000	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.042	0.025	39.209	0.002	0.002	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.767	-0.878	36.856	-0.052	-0.052	0.000	0.000	0.000	0.000
249	A	254	ALA	0	-0.008	-0.010	38.711	0.002	0.002	0.000	0.000	0.000	0.000
250	A	255	TYR	0	0.016	0.004	41.734	0.002	0.002	0.000	0.000	0.000	0.000
251	A	256	ASP	-1	-0.896	-0.951	36.649	-0.056	-0.056	0.000	0.000	0.000	0.000
252	A	257	PHE	0	0.015	-0.011	38.557	0.002	0.002	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.004	0.005	39.719	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	ASN	0	0.004	-0.012	39.744	0.004	0.004	0.000	0.000	0.000	0.000
255	A	260	VAL	0	-0.039	0.007	36.118	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.015	-0.006	38.931	0.003	0.003	0.000	0.000	0.000	0.000
257	A	262	CYS	0	-0.025	0.001	42.264	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	SER	0	-0.110	-0.056	38.472	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	GLY	0	-0.017	-0.004	39.920	0.001	0.001	0.000	0.000	0.000	0.000
260	A	265	HIS	0	-0.051	-0.016	34.263	0.000	0.000	0.000	0.000	0.000	0.000
261	A	266	LYS	1	0.906	0.966	39.635	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	267	GLY	0	0.003	-0.002	39.612	0.000	0.000	0.000	0.000	0.000	0.000
263	A	268	THR	0	-0.042	-0.023	38.194	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	269	LEU	0	0.015	0.005	38.898	0.002	0.002	0.000	0.000	0.000	0.000
265	A	270	THR	0	-0.008	-0.019	38.949	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	271	THR	0	-0.026	-0.016	40.955	0.003	0.003	0.000	0.000	0.000	0.000
267	A	272	LEU	0	0.037	0.023	42.436	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	273	HIS	0	0.002	-0.012	43.969	0.004	0.004	0.000	0.000	0.000	0.000
269	A	274	ALA	0	0.009	-0.009	47.636	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	275	GLY	0	-0.002	-0.008	51.085	0.001	0.001	0.000	0.000	0.000	0.000
271	A	276	SER	0	0.030	0.012	54.138	0.001	0.001	0.000	0.000	0.000	0.000
272	A	277	SER	0	-0.001	-0.041	53.164	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	278	GLU	-1	-0.838	-0.916	53.656	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	279	GLU	-1	-0.914	-0.965	54.190	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	280	ALA	0	-0.019	-0.020	49.719	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	281	PHE	0	0.054	0.025	49.934	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	282	ILE	0	0.031	0.025	51.371	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	283	ARG	1	0.898	0.955	46.688	0.033	0.033	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.023	0.004	45.419	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	285	ALA	0	0.029	0.037	47.083	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	286	ASN	0	0.018	-0.015	49.157	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	287	MET	0	-0.129	-0.033	44.237	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	288	SER	0	0.016	-0.018	44.328	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	289	SER	0	0.041	0.018	45.265	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	290	SER	0	-0.110	-0.039	43.969	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	291	ASN	0	0.050	0.004	40.396	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	292	SER	0	-0.016	-0.011	39.752	0.002	0.002	0.000	0.000	0.000	0.000
288	A	293	ALA	0	-0.014	-0.008	42.125	0.002	0.002	0.000	0.000	0.000	0.000
289	A	294	ALA	0	0.021	0.003	43.877	0.002	0.002	0.000	0.000	0.000	0.000
290	A	295	ARG	1	0.875	0.948	44.447	0.051	0.051	0.000	0.000	0.000	0.000
291	A	296	ASN	0	-0.033	-0.006	48.232	0.001	0.001	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.028	0.006	47.537	0.002	0.002	0.000	0.000	0.000	0.000
293	A	298	LYS	1	0.973	0.990	51.609	0.022	0.022	0.000	0.000	0.000	0.000
294	A	299	PHE	0	0.060	0.027	53.281	0.000	0.000	0.000	0.000	0.000	0.000
295	A	300	GLU	-1	-0.851	-0.949	54.063	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	301	SER	0	-0.041	-0.023	53.458	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	LEU	0	-0.041	-0.016	48.068	0.000	0.000	0.000	0.000	0.000	0.000
298	A	303	ILE	0	0.001	0.000	50.688	0.000	0.000	0.000	0.000	0.000	0.000
299	A	304	GLU	-1	-0.927	-0.973	52.879	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.033	0.039	50.272	0.001	0.001	0.000	0.000	0.000	0.000
301	A	306	PHE	0	-0.022	-0.033	44.742	0.000	0.000	0.000	0.000	0.000	0.000
302	A	307	LYS	1	0.885	0.944	49.523	0.018	0.018	0.000	0.000	0.000	0.000
303	A	308	ASP	-1	-0.881	-0.921	51.585	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	309	LEU	0	-0.077	-0.052	45.749	0.001	0.001	0.000	0.000	0.000	0.000
305	A	310	ILE	0	-0.054	-0.016	45.870	0.000	0.000	0.000	0.000	0.000	0.000
306	A	311	ASP	-1	-0.874	-0.923	47.480	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	312	MET	0	-0.025	-0.022	48.770	0.001	0.001	0.000	0.000	0.000	0.000
308	A	313	ILE	0	-0.024	-0.001	48.710	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	314	VAL	0	0.012	0.015	49.081	0.001	0.001	0.000	0.000	0.000	0.000
310	A	315	HIS	1	0.846	0.894	49.953	0.015	0.015	0.000	0.000	0.000	0.000
311	A	316	ILE	0	-0.032	-0.007	48.229	0.001	0.001	0.000	0.000	0.000	0.000
312	A	317	ASN	0	0.020	0.010	52.334	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	318	HIS	0	0.006	-0.029	53.271	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	319	HIS	0	-0.032	-0.010	54.383	0.000	0.000	0.000	0.000	0.000	0.000
315	A	320	LYS	1	0.877	0.945	48.888	0.017	0.017	0.000	0.000	0.000	0.000
316	A	321	GLN	0	-0.011	-0.012	52.705	0.001	0.001	0.000	0.000	0.000	0.000
317	A	322	CYS	0	-0.079	-0.015	53.294	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.832	-0.899	54.834	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	324	GLU	-1	-0.791	-0.863	55.973	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	325	PHE	0	0.013	-0.013	51.639	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	326	TYR	0	0.010	0.014	52.702	0.001	0.001	0.000	0.000	0.000	0.000
322	A	327	ILE	0	0.008	-0.008	53.377	0.000	0.000	0.000	0.000	0.000	0.000
323	A	328	LYS	1	0.872	0.958	51.401	0.011	0.011	0.000	0.000	0.000	0.000

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