FMO DATABASE

FMODB ID: VQ5N1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4813793.558681
FMO2-HF: Nuclear repulsion	4684252.412907
FMO2-HF: Total energy	-129541.145774
FMO2-MP2: Total energy	-129915.892875

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.
-16.621	-13.335	10.772	-6.793	-7.265	-0.053

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 : 0.017 / q_NPA : 0.004

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	0.026	0.004	2.878	-3.773	-1.196	0.094	-1.225	-1.447	0.005
4	A	9	GLU	-1	-0.863	-0.913	1.870	-10.404	-12.344	9.708	-4.056	-3.712	-0.043
5	A	10	ASP	-1	-0.831	-0.917	2.815	-6.301	-3.751	0.971	-1.506	-2.015	-0.015
6	A	11	LYS	1	0.875	0.927	4.965	0.823	0.922	-0.001	-0.006	-0.091	0.000
7	A	12	LYS	1	0.811	0.875	5.473	2.058	2.058	0.000	0.000	0.000	0.000
8	A	13	PHE	0	0.017	0.011	7.798	0.241	0.241	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.034	0.019	9.270	0.216	0.216	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.806	-0.889	11.282	-0.206	-0.206	0.000	0.000	0.000	0.000
11	A	16	VAL	0	-0.013	0.002	12.704	0.088	0.088	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.859	-0.930	11.988	-0.554	-0.554	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.827	0.899	14.768	0.368	0.368	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.037	0.024	17.190	0.044	0.044	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.013	-0.009	16.274	0.037	0.037	0.000	0.000	0.000	0.000
16	A	21	LYS	1	0.862	0.917	15.679	0.445	0.445	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.813	-0.881	21.009	-0.151	-0.151	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.035	-0.025	22.692	0.024	0.024	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.022	-0.014	23.721	0.018	0.018	0.000	0.000	0.000	0.000
20	A	25	LEU	0	0.031	0.010	24.548	0.016	0.016	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.007	0.025	26.672	0.023	0.023	0.000	0.000	0.000	0.000
22	A	27	PRO	0	-0.012	0.002	29.078	0.013	0.013	0.000	0.000	0.000	0.000
23	A	28	LEU	0	0.029	0.019	30.990	0.009	0.009	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.844	0.899	25.510	0.163	0.163	0.000	0.000	0.000	0.000
25	A	30	HIS	0	-0.023	-0.013	30.858	0.011	0.011	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.024	0.010	34.916	0.007	0.007	0.000	0.000	0.000	0.000
27	A	32	THR	0	-0.052	-0.039	35.129	0.006	0.006	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.810	-0.904	36.264	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.839	-0.884	38.059	-0.071	-0.071	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.045	-0.018	40.750	0.004	0.004	0.000	0.000	0.000	0.000
31	A	36	PHE	0	0.027	-0.017	40.280	0.004	0.004	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.069	0.055	39.131	0.002	0.002	0.000	0.000	0.000	0.000
33	A	38	ASP	-1	-0.855	-0.924	40.095	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	39	PHE	0	-0.017	-0.012	43.129	0.003	0.003	0.000	0.000	0.000	0.000
35	A	40	LEU	0	-0.006	-0.016	37.291	0.002	0.002	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.778	0.886	38.803	0.057	0.057	0.000	0.000	0.000	0.000
37	A	42	MET	0	-0.075	-0.009	40.556	0.004	0.004	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.868	-0.929	42.349	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	44	ASN	0	-0.104	-0.057	43.387	0.000	0.000	0.000	0.000	0.000	0.000
40	A	45	ILE	0	-0.003	0.019	42.200	0.001	0.001	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.075	-0.047	42.733	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.841	-0.934	42.971	-0.056	-0.056	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.015	-0.002	41.748	0.003	0.003	0.000	0.000	0.000	0.000
44	A	49	CYS	0	-0.022	-0.011	44.757	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	50	TYR	0	0.002	0.006	47.175	0.002	0.002	0.000	0.000	0.000	0.000
46	A	51	ASN	0	0.029	0.004	48.774	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.036	0.022	51.025	0.001	0.001	0.000	0.000	0.000	0.000
48	A	53	ASN	0	-0.006	-0.009	52.485	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	54	LYS	1	0.806	0.906	51.176	0.049	0.049	0.000	0.000	0.000	0.000
50	A	55	VAL	0	-0.005	0.008	53.169	0.001	0.001	0.000	0.000	0.000	0.000
51	A	56	VAL	0	-0.028	0.000	46.922	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	57	TRP	0	-0.017	-0.015	49.317	0.004	0.004	0.000	0.000	0.000	0.000
53	A	58	VAL	0	0.015	0.002	46.165	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	59	LEU	0	-0.006	0.017	47.549	0.002	0.002	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.907	0.924	47.121	0.026	0.026	0.000	0.000	0.000	0.000
56	A	61	ASN	0	-0.007	-0.028	44.121	0.000	0.000	0.000	0.000	0.000	0.000
57	A	62	ASN	0	-0.020	-0.019	47.966	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	63	GLY	0	-0.011	0.000	51.041	0.001	0.001	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.855	-0.898	52.548	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	65	TRP	0	0.015	-0.001	48.802	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	66	GLN	0	0.019	0.016	51.860	0.002	0.002	0.000	0.000	0.000	0.000
62	A	67	PRO	0	-0.012	0.001	51.985	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	68	PHE	0	0.014	-0.014	50.111	0.001	0.001	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.818	-0.886	52.363	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	70	VAL	0	0.018	0.016	48.813	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.875	0.910	51.705	0.031	0.031	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.846	-0.940	51.704	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.839	0.919	45.553	0.046	0.046	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.958	0.971	46.780	0.058	0.058	0.000	0.000	0.000	0.000
70	A	75	ALA	0	0.026	0.018	44.317	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	76	PHE	0	0.005	0.010	45.626	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	77	SER	0	0.005	0.002	47.470	0.004	0.004	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.066	0.039	47.239	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	79	SER	0	0.004	-0.005	45.988	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.717	0.821	39.362	0.077	0.077	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.055	0.030	42.408	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	82	MET	0	0.042	0.018	42.914	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	83	HIS	0	-0.015	0.011	36.348	0.000	0.000	0.000	0.000	0.000	0.000
79	A	84	PHE	0	0.104	0.039	38.317	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.060	0.034	38.119	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.971	0.984	38.159	0.078	0.078	0.000	0.000	0.000	0.000
82	A	87	CYS	0	-0.073	-0.017	34.263	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	88	CYS	0	0.004	0.000	33.807	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.007	0.021	34.937	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	90	SER	0	0.016	-0.005	32.131	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	91	PHE	0	0.012	0.012	27.276	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.782	0.895	28.574	0.132	0.132	0.000	0.000	0.000	0.000
88	A	93	LYS	1	0.908	0.951	26.112	0.189	0.189	0.000	0.000	0.000	0.000
89	A	94	LYS	1	0.918	0.975	32.195	0.105	0.105	0.000	0.000	0.000	0.000
90	A	95	THR	0	0.007	-0.004	36.026	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.001	-0.008	38.852	0.002	0.002	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.861	-0.914	41.984	-0.076	-0.076	0.000	0.000	0.000	0.000
93	A	98	ASN	0	-0.026	-0.027	45.269	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	99	TYR	0	-0.037	-0.018	47.917	0.002	0.002	0.000	0.000	0.000	0.000
95	A	100	GLU	-1	-0.893	-0.946	46.120	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.112	-0.061	42.594	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.022	0.015	44.599	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.010	-0.015	44.806	0.002	0.002	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.025	0.000	37.735	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	105	SER	0	0.009	-0.015	39.601	0.003	0.003	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.099	-0.082	34.923	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	107	ASN	0	-0.039	-0.022	32.379	0.000	0.000	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.024	0.019	33.745	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.029	-0.030	29.125	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	110	ASN	0	-0.065	-0.036	28.757	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	111	GLY	0	0.029	0.020	30.663	0.002	0.002	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.822	-0.895	31.881	-0.084	-0.084	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.840	0.905	35.676	0.065	0.065	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.014	-0.010	37.129	0.004	0.004	0.000	0.000	0.000	0.000
110	A	115	GLN	0	0.030	0.043	39.455	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.023	-0.016	40.329	0.001	0.001	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.001	0.000	44.093	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	118	LEU	0	-0.010	-0.002	45.147	0.001	0.001	0.000	0.000	0.000	0.000
114	A	119	SER	0	0.015	0.029	49.207	0.001	0.001	0.000	0.000	0.000	0.000
115	A	120	PRO	0	0.031	0.002	50.901	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	121	VAL	0	-0.015	-0.017	50.438	0.002	0.002	0.000	0.000	0.000	0.000
117	A	122	THR	0	-0.070	-0.056	51.017	0.002	0.002	0.000	0.000	0.000	0.000
118	A	123	VAL	0	0.006	-0.009	53.797	0.000	0.000	0.000	0.000	0.000	0.000
119	A	124	ASN	0	0.041	0.028	55.845	0.000	0.000	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.826	-0.912	53.478	-0.050	-0.050	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.967	-0.976	52.440	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	127	THR	0	-0.059	-0.032	52.613	0.000	0.000	0.000	0.000	0.000	0.000
123	A	128	ILE	0	-0.032	-0.003	46.312	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	129	SER	0	-0.034	-0.007	48.653	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.018	-0.028	42.851	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	131	SER	0	0.023	0.016	44.181	0.004	0.004	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.002	0.003	39.073	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.882	0.952	38.842	0.058	0.058	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.021	-0.022	38.591	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.039	0.018	34.577	0.004	0.004	0.000	0.000	0.000	0.000
131	A	136	SER	0	-0.028	-0.024	37.460	0.004	0.004	0.000	0.000	0.000	0.000
132	A	137	LYS	1	0.936	0.962	36.262	0.049	0.049	0.000	0.000	0.000	0.000
133	A	138	THR	0	0.018	0.005	37.174	0.001	0.001	0.000	0.000	0.000	0.000
134	A	139	THR	0	-0.019	-0.018	37.090	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	140	TYR	0	-0.004	0.004	39.654	0.002	0.002	0.000	0.000	0.000	0.000
136	A	141	PRO	0	0.039	0.024	42.410	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	142	HIS	0	0.016	-0.026	43.768	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.036	-0.029	46.207	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	144	PHE	0	0.028	0.024	47.269	0.000	0.000	0.000	0.000	0.000	0.000
140	A	145	PHE	0	0.008	-0.008	45.085	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.810	-0.888	50.344	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.896	-0.942	50.544	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	148	GLN	0	-0.070	-0.031	51.864	0.000	0.000	0.000	0.000	0.000	0.000
144	A	149	GLY	0	0.018	0.013	54.367	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	150	PHE	0	-0.004	0.006	49.384	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	151	TYR	0	0.069	-0.003	49.558	0.000	0.000	0.000	0.000	0.000	0.000
147	A	152	ASN	0	-0.003	0.000	55.703	0.001	0.001	0.000	0.000	0.000	0.000
148	A	153	LEU	0	-0.026	0.001	57.931	0.000	0.000	0.000	0.000	0.000	0.000
149	A	154	LEU	0	-0.007	0.002	55.508	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.868	-0.927	60.106	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.017	-0.013	59.554	0.001	0.001	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.861	0.937	56.390	0.006	0.006	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.838	-0.941	56.768	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	159	GLN	0	-0.052	-0.008	56.391	0.001	0.001	0.000	0.000	0.000	0.000
155	A	160	ALA	0	0.018	0.017	54.875	0.000	0.000	0.000	0.000	0.000	0.000
156	A	161	ILE	0	-0.013	-0.011	51.911	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	162	SER	0	-0.023	-0.022	51.461	0.001	0.001	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.006	0.007	51.506	0.000	0.000	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.028	-0.019	46.442	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.834	0.923	47.256	0.002	0.002	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.854	-0.935	46.852	0.001	0.001	0.000	0.000	0.000	0.000
162	A	167	GLY	0	-0.028	-0.011	47.755	0.000	0.000	0.000	0.000	0.000	0.000
163	A	168	ILE	0	-0.029	-0.013	41.996	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.043	0.033	42.930	0.000	0.000	0.000	0.000	0.000	0.000
165	A	170	ILE	0	-0.040	-0.017	43.255	0.001	0.001	0.000	0.000	0.000	0.000
166	A	171	GLY	0	-0.002	0.000	42.303	0.000	0.000	0.000	0.000	0.000	0.000
167	A	172	LYS	1	0.870	0.917	43.095	0.009	0.009	0.000	0.000	0.000	0.000
168	A	173	ASN	0	0.004	0.028	42.420	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	174	VAL	0	-0.003	-0.004	43.513	0.000	0.000	0.000	0.000	0.000	0.000
170	A	175	ILE	0	0.006	-0.002	43.545	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	176	VAL	0	0.002	0.014	44.325	0.002	0.002	0.000	0.000	0.000	0.000
172	A	177	CYS	0	-0.049	-0.023	45.547	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	178	GLY	0	0.115	0.057	48.041	0.002	0.002	0.000	0.000	0.000	0.000
174	A	179	GLY	0	0.020	0.012	48.400	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.024	0.009	45.190	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.036	0.027	46.219	0.001	0.001	0.000	0.000	0.000	0.000
177	A	182	SER	0	-0.049	-0.026	47.774	0.002	0.002	0.000	0.000	0.000	0.000
178	A	183	GLY	0	0.074	0.025	45.504	0.002	0.002	0.000	0.000	0.000	0.000
179	A	184	LYS	1	0.785	0.899	42.911	0.043	0.043	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.051	-0.010	37.397	0.003	0.003	0.000	0.000	0.000	0.000
181	A	186	THR	0	-0.036	-0.013	40.148	0.001	0.001	0.000	0.000	0.000	0.000
182	A	187	TYR	0	0.082	0.064	41.987	0.003	0.003	0.000	0.000	0.000	0.000
183	A	188	ILE	0	0.018	0.020	38.344	0.002	0.002	0.000	0.000	0.000	0.000
184	A	189	LYS	1	0.780	0.879	36.267	0.038	0.038	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.030	-0.003	39.192	0.003	0.003	0.000	0.000	0.000	0.000
186	A	191	ILE	0	0.037	0.008	42.089	0.003	0.003	0.000	0.000	0.000	0.000
187	A	192	MET	0	-0.039	-0.019	34.205	0.000	0.000	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.885	-0.925	39.180	0.000	0.000	0.000	0.000	0.000	0.000
189	A	194	PHE	0	0.003	-0.002	41.156	0.003	0.003	0.000	0.000	0.000	0.000
190	A	195	ILE	0	-0.002	0.009	36.938	0.000	0.000	0.000	0.000	0.000	0.000
191	A	196	PRO	0	0.021	0.011	38.618	0.002	0.002	0.000	0.000	0.000	0.000
192	A	197	LYS	1	0.873	0.916	35.605	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	198	GLU	-1	-0.883	-0.932	34.014	0.023	0.023	0.000	0.000	0.000	0.000
194	A	199	GLU	-1	-0.838	-0.881	33.540	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	200	ARG	1	0.760	0.878	25.101	0.022	0.022	0.000	0.000	0.000	0.000
196	A	201	ILE	0	0.014	0.017	31.394	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	202	ILE	0	-0.032	-0.025	27.239	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	203	SER	0	-0.046	-0.031	29.553	0.002	0.002	0.000	0.000	0.000	0.000
199	A	204	ILE	0	-0.013	-0.013	29.467	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	205	GLU	-1	-0.776	-0.874	30.479	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	206	ASP	-1	-0.763	-0.849	30.614	-0.084	-0.084	0.000	0.000	0.000	0.000
202	A	207	THR	0	-0.025	-0.018	30.420	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.892	-0.931	27.919	-0.065	-0.065	0.000	0.000	0.000	0.000
204	A	209	GLU	-1	-0.787	-0.851	30.744	-0.049	-0.049	0.000	0.000	0.000	0.000
205	A	210	ILE	0	-0.013	-0.012	32.748	0.007	0.007	0.000	0.000	0.000	0.000
206	A	211	VAL	0	-0.014	-0.010	32.182	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	212	PHE	0	0.038	0.012	30.048	0.003	0.003	0.000	0.000	0.000	0.000
208	A	213	LYS	1	0.920	0.957	32.263	0.012	0.012	0.000	0.000	0.000	0.000
209	A	214	HIS	0	-0.025	-0.012	34.747	0.007	0.007	0.000	0.000	0.000	0.000
210	A	215	HIS	0	-0.033	-0.001	32.077	0.002	0.002	0.000	0.000	0.000	0.000
211	A	216	LYS	1	0.915	0.940	28.568	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	217	ASN	0	0.045	0.035	27.143	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	218	TYR	0	0.048	0.030	26.855	0.002	0.002	0.000	0.000	0.000	0.000
214	A	219	THR	0	-0.072	-0.044	23.231	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	220	GLN	0	0.004	0.000	24.900	0.007	0.007	0.000	0.000	0.000	0.000
216	A	221	LEU	0	-0.035	-0.014	24.257	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	222	PHE	0	0.036	0.009	24.764	0.006	0.006	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.022	-0.011	26.501	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	224	GLY	0	0.019	-0.003	28.835	0.004	0.004	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.040	-0.021	27.964	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	226	ASN	0	-0.031	-0.018	26.183	0.011	0.011	0.000	0.000	0.000	0.000
222	A	227	ILE	0	0.002	0.020	23.934	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	THR	0	0.040	-0.014	27.791	0.008	0.008	0.000	0.000	0.000	0.000
224	A	229	SER	0	0.053	0.012	30.260	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	230	ALA	0	0.105	0.046	32.156	0.002	0.002	0.000	0.000	0.000	0.000
226	A	231	ASP	-1	-0.859	-0.887	27.534	-0.108	-0.108	0.000	0.000	0.000	0.000
227	A	232	CYS	0	-0.003	0.016	27.676	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	233	LEU	0	0.037	0.015	28.743	0.004	0.004	0.000	0.000	0.000	0.000
229	A	234	LYS	1	0.857	0.914	28.475	0.099	0.099	0.000	0.000	0.000	0.000
230	A	235	SER	0	-0.025	-0.024	24.779	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	236	CYS	0	-0.012	0.000	27.029	0.007	0.007	0.000	0.000	0.000	0.000
232	A	237	LEU	0	0.042	0.021	28.923	0.006	0.006	0.000	0.000	0.000	0.000
233	A	238	ARG	1	0.870	0.944	25.888	0.084	0.084	0.000	0.000	0.000	0.000
234	A	239	MET	0	-0.030	0.007	23.076	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.965	0.977	26.358	0.010	0.010	0.000	0.000	0.000	0.000
236	A	241	PRO	0	0.035	0.024	29.374	0.005	0.005	0.000	0.000	0.000	0.000
237	A	242	ASP	-1	-0.829	-0.904	31.294	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.688	0.824	33.766	0.007	0.007	0.000	0.000	0.000	0.000
239	A	244	ILE	0	0.012	0.000	33.201	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	245	ILE	0	0.016	0.001	33.853	0.002	0.002	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.006	0.016	34.183	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	GLY	0	0.050	0.030	34.981	0.003	0.003	0.000	0.000	0.000	0.000
243	A	248	GLU	-1	-0.829	-0.886	36.673	-0.051	-0.051	0.000	0.000	0.000	0.000
244	A	249	LEU	0	-0.030	0.012	38.076	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	250	ARG	1	0.743	0.815	36.022	0.070	0.070	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.030	-0.054	39.194	0.001	0.001	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.081	0.042	38.224	0.001	0.001	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.766	-0.850	36.582	-0.061	-0.061	0.000	0.000	0.000	0.000
249	A	254	ALA	0	-0.001	0.000	38.308	0.002	0.002	0.000	0.000	0.000	0.000
250	A	255	TYR	0	0.058	0.021	41.512	0.003	0.003	0.000	0.000	0.000	0.000
251	A	256	ASP	-1	-0.854	-0.922	36.455	-0.060	-0.060	0.000	0.000	0.000	0.000
252	A	257	PHE	0	0.009	-0.013	38.442	0.002	0.002	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.026	0.019	39.355	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	ASN	0	-0.014	-0.018	39.514	0.004	0.004	0.000	0.000	0.000	0.000
255	A	260	VAL	0	-0.045	-0.005	35.843	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.010	-0.008	38.689	0.003	0.003	0.000	0.000	0.000	0.000
257	A	262	CYS	0	-0.025	-0.012	42.027	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	SER	0	-0.121	-0.063	38.509	0.001	0.001	0.000	0.000	0.000	0.000
259	A	264	GLY	0	-0.012	-0.001	40.084	0.002	0.002	0.000	0.000	0.000	0.000
260	A	265	HIS	0	-0.093	-0.039	35.001	0.001	0.001	0.000	0.000	0.000	0.000
261	A	266	LYS	1	0.907	0.945	39.587	0.005	0.005	0.000	0.000	0.000	0.000
262	A	267	GLY	0	0.003	-0.003	39.314	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	268	THR	0	-0.090	-0.049	38.094	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	269	LEU	0	0.020	0.008	38.697	0.002	0.002	0.000	0.000	0.000	0.000
265	A	270	THR	0	-0.024	-0.025	38.606	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	271	THR	0	-0.017	-0.033	40.577	0.003	0.003	0.000	0.000	0.000	0.000
267	A	272	LEU	0	0.014	0.002	42.189	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	273	HIS	0	-0.024	-0.018	43.818	0.002	0.002	0.000	0.000	0.000	0.000
269	A	274	ALA	0	0.013	0.001	47.645	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	275	GLY	0	-0.005	0.002	51.110	0.000	0.000	0.000	0.000	0.000	0.000
271	A	276	SER	0	0.000	-0.023	54.208	0.001	0.001	0.000	0.000	0.000	0.000
272	A	277	SER	0	-0.011	-0.057	52.713	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	278	GLU	-1	-0.836	-0.918	53.177	-0.024	-0.024	0.000	0.000	0.000	0.000
274	A	279	GLU	-1	-0.837	-0.891	53.685	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	280	ALA	0	-0.014	-0.005	49.289	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	281	PHE	0	0.039	0.018	49.642	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	282	ILE	0	0.035	0.023	51.095	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	283	ARG	1	0.867	0.942	45.191	0.042	0.042	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.020	0.003	44.944	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	285	ALA	0	0.042	0.040	46.841	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	286	ASN	0	-0.042	-0.027	48.836	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	287	MET	0	-0.104	-0.023	43.860	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	288	SER	0	0.011	-0.005	44.063	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	289	SER	0	0.012	-0.009	44.912	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	290	SER	0	-0.064	-0.031	43.269	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	291	ASN	0	-0.033	-0.030	39.216	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	292	SER	0	-0.017	-0.020	39.538	0.002	0.002	0.000	0.000	0.000	0.000
288	A	293	ALA	0	0.000	0.005	41.788	0.002	0.002	0.000	0.000	0.000	0.000
289	A	294	ALA	0	0.020	0.014	43.516	0.003	0.003	0.000	0.000	0.000	0.000
290	A	295	ARG	1	0.826	0.908	43.221	0.057	0.057	0.000	0.000	0.000	0.000
291	A	296	ASN	0	-0.019	-0.002	47.973	0.001	0.001	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.033	-0.001	47.109	0.002	0.002	0.000	0.000	0.000	0.000
293	A	298	LYS	1	0.963	0.986	51.167	0.024	0.024	0.000	0.000	0.000	0.000
294	A	299	PHE	0	0.067	0.027	52.389	0.000	0.000	0.000	0.000	0.000	0.000
295	A	300	GLU	-1	-0.839	-0.940	53.594	-0.027	-0.027	0.000	0.000	0.000	0.000
296	A	301	SER	0	-0.025	-0.022	53.187	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	LEU	0	-0.032	0.000	47.798	0.000	0.000	0.000	0.000	0.000	0.000
298	A	303	ILE	0	0.001	0.002	50.592	0.000	0.000	0.000	0.000	0.000	0.000
299	A	304	GLU	-1	-0.852	-0.934	52.614	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	305	GLY	0	-0.004	0.006	50.362	0.001	0.001	0.000	0.000	0.000	0.000
301	A	306	PHE	0	-0.019	-0.030	44.512	0.000	0.000	0.000	0.000	0.000	0.000
302	A	307	LYS	1	0.815	0.911	49.369	0.023	0.023	0.000	0.000	0.000	0.000
303	A	308	ASP	-1	-0.861	-0.914	51.426	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	309	LEU	0	-0.021	-0.003	45.689	0.001	0.001	0.000	0.000	0.000	0.000
305	A	310	ILE	0	-0.050	-0.019	45.135	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	311	ASP	-1	-0.794	-0.881	47.605	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	312	MET	0	-0.034	-0.024	48.569	0.001	0.001	0.000	0.000	0.000	0.000
308	A	313	ILE	0	-0.031	-0.011	48.330	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	314	VAL	0	-0.004	0.011	48.561	0.001	0.001	0.000	0.000	0.000	0.000
310	A	315	HIS	1	0.805	0.868	49.482	0.022	0.022	0.000	0.000	0.000	0.000
311	A	316	ILE	0	0.004	0.001	47.592	0.001	0.001	0.000	0.000	0.000	0.000
312	A	317	ASN	0	0.011	0.012	51.755	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	318	HIS	0	0.033	-0.012	52.621	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	319	HIS	0	-0.023	-0.006	53.294	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	320	LYS	1	0.842	0.927	49.444	0.027	0.027	0.000	0.000	0.000	0.000
316	A	321	GLN	0	-0.031	-0.015	51.961	0.001	0.001	0.000	0.000	0.000	0.000
317	A	322	CYS	0	-0.086	-0.028	52.523	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.821	-0.904	54.090	-0.020	-0.020	0.000	0.000	0.000	0.000
319	A	324	GLU	-1	-0.777	-0.847	55.451	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	325	PHE	0	0.006	-0.018	51.401	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	326	TYR	0	0.020	0.026	52.152	0.001	0.001	0.000	0.000	0.000	0.000
322	A	327	ILE	0	0.000	-0.018	52.902	0.000	0.000	0.000	0.000	0.000	0.000
323	A	328	LYS	1	0.765	0.882	51.863	0.016	0.016	0.000	0.000	0.000	0.000

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