FMO DATABASE

FMODB ID: KGLL3

Calculation Name: 2PKF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PKF

Chain ID: A

ChEMBL ID:

UniProt ID: P9WID5

Base Structure: X-ray

Registration Date: 2023-09-23

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	332
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4676962.042386
FMO2-HF: Nuclear repulsion	4551980.199919
FMO2-HF: Total energy	-124981.842467
FMO2-MP2: Total energy	-125345.649898

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:-7:GLU)

Summations of interaction energy for fragment #1(A:-7:GLU)

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.
137.023	143.918	2.276	-3.618	-5.551	0.007

Interaction energy analysis for fragmet #1(A:-7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.001 / q_NPA : -1.013

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	-5	LEU	0	-0.021	-0.009	2.577	-5.265	-1.354	1.715	-2.054	-3.571	0.020
4	A	-4	TYR	0	-0.102	-0.062	4.478	-4.201	-4.023	-0.001	-0.020	-0.158	0.000
5	A	-3	PHE	0	-0.083	-0.039	7.453	-3.381	-3.381	0.000	0.000	0.000	0.000
6	A	-2	GLN	0	-0.012	0.006	4.643	-3.964	-3.904	-0.001	-0.002	-0.056	0.000
7	A	-1	SER	0	-0.035	-0.015	8.966	-2.754	-2.754	0.000	0.000	0.000	0.000
8	A	0	HIS	1	0.884	0.918	12.151	-18.594	-18.594	0.000	0.000	0.000	0.000
9	A	1	MET	0	0.010	0.009	14.923	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	2	THR	0	0.054	0.042	13.947	-0.908	-0.908	0.000	0.000	0.000	0.000
11	A	3	ILE	0	0.027	0.022	16.005	0.648	0.648	0.000	0.000	0.000	0.000
12	A	4	ALA	0	0.002	-0.009	14.641	-0.074	-0.074	0.000	0.000	0.000	0.000
13	A	5	VAL	0	-0.009	-0.009	16.760	-0.325	-0.325	0.000	0.000	0.000	0.000
14	A	6	THR	0	-0.007	-0.016	17.824	0.005	0.005	0.000	0.000	0.000	0.000
15	A	7	GLY	0	0.007	-0.025	20.465	-0.502	-0.502	0.000	0.000	0.000	0.000
16	A	8	SER	0	-0.013	-0.020	23.576	0.097	0.097	0.000	0.000	0.000	0.000
17	A	9	ILE	0	-0.028	0.011	21.908	-0.122	-0.122	0.000	0.000	0.000	0.000
18	A	10	ALA	0	-0.010	-0.020	26.451	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	11	THR	0	-0.019	-0.013	30.043	0.099	0.099	0.000	0.000	0.000	0.000
20	A	12	ASP	-1	-0.852	-0.930	33.042	8.646	8.646	0.000	0.000	0.000	0.000
21	A	13	HIS	0	-0.063	-0.030	36.437	0.105	0.105	0.000	0.000	0.000	0.000
22	A	14	LEU	0	0.040	0.012	39.557	-0.095	-0.095	0.000	0.000	0.000	0.000
23	A	15	MET	0	-0.005	-0.004	42.732	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	16	ARG	1	0.928	0.962	46.165	-6.055	-6.055	0.000	0.000	0.000	0.000
25	A	17	PHE	0	-0.024	-0.031	49.649	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	18	PRO	0	0.006	0.009	52.711	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	19	GLY	0	0.018	0.023	55.833	-0.100	-0.100	0.000	0.000	0.000	0.000
28	A	20	ARG	1	0.966	0.998	56.758	-5.060	-5.060	0.000	0.000	0.000	0.000
29	A	21	PHE	0	0.023	-0.012	50.356	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	22	SER	0	-0.048	-0.052	56.256	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	23	GLU	-1	-0.942	-0.959	59.342	4.959	4.959	0.000	0.000	0.000	0.000
32	A	24	GLN	0	0.006	-0.018	56.762	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	25	LEU	0	-0.009	-0.012	54.795	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	26	LEU	0	-0.055	-0.021	58.933	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	27	PRO	0	-0.038	-0.015	62.061	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	28	GLU	-1	-0.799	-0.870	57.609	5.373	5.373	0.000	0.000	0.000	0.000
37	A	29	HIS	1	0.837	0.917	59.132	-5.314	-5.314	0.000	0.000	0.000	0.000
38	A	30	LEU	0	0.052	-0.017	56.816	0.075	0.075	0.000	0.000	0.000	0.000
39	A	31	HIS	0	-0.010	0.002	56.083	0.140	0.140	0.000	0.000	0.000	0.000
40	A	32	LYS	1	0.911	0.952	55.027	-5.567	-5.567	0.000	0.000	0.000	0.000
41	A	33	VAL	0	-0.013	0.018	53.038	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	34	SER	0	-0.080	-0.051	54.652	0.094	0.094	0.000	0.000	0.000	0.000
43	A	35	LEU	0	0.006	0.021	52.863	-0.082	-0.082	0.000	0.000	0.000	0.000
44	A	36	SER	0	-0.027	-0.015	52.847	0.098	0.098	0.000	0.000	0.000	0.000
45	A	37	PHE	0	0.005	0.010	51.376	-0.124	-0.124	0.000	0.000	0.000	0.000
46	A	38	LEU	0	0.006	0.012	51.962	0.094	0.094	0.000	0.000	0.000	0.000
47	A	39	VAL	0	-0.006	-0.019	48.216	-0.073	-0.073	0.000	0.000	0.000	0.000
48	A	40	ASP	-1	-0.879	-0.941	51.501	5.817	5.817	0.000	0.000	0.000	0.000
49	A	41	ASP	-1	-0.923	-0.961	47.228	6.498	6.498	0.000	0.000	0.000	0.000
50	A	42	LEU	0	-0.047	-0.034	41.502	0.029	0.029	0.000	0.000	0.000	0.000
51	A	43	VAL	0	0.038	0.041	40.574	0.017	0.017	0.000	0.000	0.000	0.000
52	A	44	MET	0	-0.080	-0.046	36.943	0.091	0.091	0.000	0.000	0.000	0.000
53	A	45	HIS	0	0.018	0.002	35.756	-0.093	-0.093	0.000	0.000	0.000	0.000
54	A	46	ARG	1	0.925	0.963	29.823	-9.255	-9.255	0.000	0.000	0.000	0.000
55	A	47	GLY	0	0.093	0.055	30.829	-0.095	-0.095	0.000	0.000	0.000	0.000
56	A	48	GLY	0	-0.009	0.013	28.411	0.370	0.370	0.000	0.000	0.000	0.000
57	A	49	VAL	0	0.036	0.012	26.545	0.053	0.053	0.000	0.000	0.000	0.000
58	A	50	ALA	0	-0.002	0.011	22.675	0.094	0.094	0.000	0.000	0.000	0.000
59	A	51	GLY	0	0.012	0.012	24.314	0.259	0.259	0.000	0.000	0.000	0.000
60	A	52	ASN	0	0.007	0.002	25.858	-0.061	-0.061	0.000	0.000	0.000	0.000
61	A	53	MET	0	-0.030	-0.006	25.041	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	54	ALA	0	0.022	0.010	22.012	0.103	0.103	0.000	0.000	0.000	0.000
63	A	55	PHE	0	0.007	-0.003	23.643	0.055	0.055	0.000	0.000	0.000	0.000
64	A	56	ALA	0	0.006	-0.010	26.478	-0.104	-0.104	0.000	0.000	0.000	0.000
65	A	57	ILE	0	0.011	0.011	22.209	-0.123	-0.123	0.000	0.000	0.000	0.000
66	A	58	GLY	0	0.009	0.014	23.692	0.061	0.061	0.000	0.000	0.000	0.000
67	A	59	VAL	0	-0.051	-0.032	24.526	-0.200	-0.200	0.000	0.000	0.000	0.000
68	A	60	LEU	0	-0.082	-0.038	27.469	-0.291	-0.291	0.000	0.000	0.000	0.000
69	A	61	GLY	0	-0.026	0.001	25.478	-0.111	-0.111	0.000	0.000	0.000	0.000
70	A	62	GLY	0	-0.018	-0.005	23.033	0.278	0.278	0.000	0.000	0.000	0.000
71	A	63	GLU	-1	-0.948	-0.961	17.328	15.383	15.383	0.000	0.000	0.000	0.000
72	A	64	VAL	0	-0.007	-0.004	18.313	0.297	0.297	0.000	0.000	0.000	0.000
73	A	65	ALA	0	-0.013	-0.005	14.701	0.100	0.100	0.000	0.000	0.000	0.000
74	A	66	LEU	0	-0.028	-0.002	16.669	-0.164	-0.164	0.000	0.000	0.000	0.000
75	A	67	VAL	0	-0.036	-0.017	14.757	0.529	0.529	0.000	0.000	0.000	0.000
76	A	68	GLY	0	0.060	0.013	17.504	-0.378	-0.378	0.000	0.000	0.000	0.000
77	A	69	ALA	0	-0.023	-0.002	19.806	0.394	0.394	0.000	0.000	0.000	0.000
78	A	70	ALA	0	-0.028	-0.009	22.029	-0.551	-0.551	0.000	0.000	0.000	0.000
79	A	71	GLY	0	0.088	0.037	24.120	0.233	0.233	0.000	0.000	0.000	0.000
80	A	72	ALA	0	0.030	-0.001	25.710	0.164	0.164	0.000	0.000	0.000	0.000
81	A	73	ASP	-1	-0.877	-0.922	26.722	9.828	9.828	0.000	0.000	0.000	0.000
82	A	74	PHE	0	0.034	0.013	21.776	-0.157	-0.157	0.000	0.000	0.000	0.000
83	A	75	ALA	0	-0.056	-0.021	25.474	0.166	0.166	0.000	0.000	0.000	0.000
84	A	76	ASP	-1	-0.813	-0.914	26.543	9.447	9.447	0.000	0.000	0.000	0.000
85	A	77	TYR	0	-0.126	-0.081	27.014	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	78	ARG	1	0.969	0.980	19.582	-12.930	-12.930	0.000	0.000	0.000	0.000
87	A	79	ASP	-1	-0.925	-0.961	24.037	11.160	11.160	0.000	0.000	0.000	0.000
88	A	80	TRP	0	-0.108	-0.058	26.063	-0.109	-0.109	0.000	0.000	0.000	0.000
89	A	81	LEU	0	0.014	-0.003	23.193	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	82	LYS	1	0.962	0.984	20.234	-12.653	-12.653	0.000	0.000	0.000	0.000
91	A	83	ALA	0	-0.046	-0.010	23.075	0.112	0.112	0.000	0.000	0.000	0.000
92	A	84	ARG	1	0.863	0.939	25.618	-10.006	-10.006	0.000	0.000	0.000	0.000
93	A	85	GLY	0	0.036	0.027	22.281	0.036	0.036	0.000	0.000	0.000	0.000
94	A	86	VAL	0	-0.012	0.005	20.164	0.547	0.547	0.000	0.000	0.000	0.000
95	A	87	ASN	0	-0.026	-0.005	13.494	-0.117	-0.117	0.000	0.000	0.000	0.000
96	A	88	CYS	0	-0.016	-0.033	17.377	-0.211	-0.211	0.000	0.000	0.000	0.000
97	A	89	ASP	-1	-0.906	-0.954	12.773	17.880	17.880	0.000	0.000	0.000	0.000
98	A	90	HIS	0	-0.007	-0.006	9.246	0.282	0.282	0.000	0.000	0.000	0.000
99	A	91	VAL	0	-0.049	-0.011	14.285	-0.303	-0.303	0.000	0.000	0.000	0.000
100	A	92	LEU	0	-0.011	0.009	17.654	0.195	0.195	0.000	0.000	0.000	0.000
101	A	93	ILE	0	-0.045	-0.038	18.663	-0.697	-0.697	0.000	0.000	0.000	0.000
102	A	94	SER	0	-0.022	-0.036	21.595	0.047	0.047	0.000	0.000	0.000	0.000
103	A	95	GLU	-1	-0.951	-0.979	21.953	12.294	12.294	0.000	0.000	0.000	0.000
104	A	96	THR	0	-0.097	-0.054	25.429	-0.504	-0.504	0.000	0.000	0.000	0.000
105	A	97	ALA	0	-0.055	-0.011	27.939	-0.427	-0.427	0.000	0.000	0.000	0.000
106	A	98	HIS	0	-0.003	-0.011	28.285	0.367	0.367	0.000	0.000	0.000	0.000
107	A	99	THR	0	0.036	-0.015	27.628	0.369	0.369	0.000	0.000	0.000	0.000
108	A	100	ALA	0	-0.041	-0.006	28.822	-0.352	-0.352	0.000	0.000	0.000	0.000
109	A	101	ARG	1	0.949	0.971	30.828	-8.423	-8.423	0.000	0.000	0.000	0.000
110	A	102	PHE	0	-0.003	0.021	34.256	-0.134	-0.134	0.000	0.000	0.000	0.000
111	A	103	THR	0	-0.008	-0.009	37.088	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	104	CYS	0	-0.024	-0.001	40.431	-0.122	-0.122	0.000	0.000	0.000	0.000
113	A	105	THR	0	0.009	0.015	43.492	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	106	THR	0	0.020	0.009	46.978	0.001	0.001	0.000	0.000	0.000	0.000
115	A	107	ASP	-1	-0.791	-0.881	49.380	5.699	5.699	0.000	0.000	0.000	0.000
116	A	108	VAL	0	-0.011	-0.008	53.174	0.045	0.045	0.000	0.000	0.000	0.000
117	A	109	ASP	-1	-0.934	-0.969	55.809	5.300	5.300	0.000	0.000	0.000	0.000
118	A	110	MET	0	-0.072	-0.041	51.385	0.056	0.056	0.000	0.000	0.000	0.000
119	A	111	ALA	0	-0.011	0.017	51.273	0.103	0.103	0.000	0.000	0.000	0.000
120	A	112	GLN	0	-0.026	-0.038	45.839	0.101	0.101	0.000	0.000	0.000	0.000
121	A	113	ILE	0	-0.048	-0.015	47.131	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	114	ALA	0	0.022	0.002	42.264	0.034	0.034	0.000	0.000	0.000	0.000
123	A	115	SER	0	-0.077	-0.034	40.818	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	116	PHE	0	0.057	0.020	36.334	0.077	0.077	0.000	0.000	0.000	0.000
125	A	117	TYR	0	-0.029	0.004	32.179	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	118	PRO	0	0.047	0.015	31.034	0.154	0.154	0.000	0.000	0.000	0.000
127	A	119	GLY	0	0.006	-0.006	29.856	0.295	0.295	0.000	0.000	0.000	0.000
128	A	120	ALA	0	0.051	0.014	25.148	0.124	0.124	0.000	0.000	0.000	0.000
129	A	121	MET	0	-0.002	0.022	25.159	0.427	0.427	0.000	0.000	0.000	0.000
130	A	122	SER	0	-0.031	-0.024	25.245	0.306	0.306	0.000	0.000	0.000	0.000
131	A	123	GLU	-1	-0.865	-0.915	22.497	12.257	12.257	0.000	0.000	0.000	0.000
132	A	124	ALA	0	0.030	0.017	20.716	0.681	0.681	0.000	0.000	0.000	0.000
133	A	125	ARG	1	0.815	0.899	19.860	-11.106	-11.106	0.000	0.000	0.000	0.000
134	A	126	ASN	0	-0.049	-0.031	19.126	0.468	0.468	0.000	0.000	0.000	0.000
135	A	127	ILE	0	-0.013	0.009	14.813	0.741	0.741	0.000	0.000	0.000	0.000
136	A	128	LYS	1	0.898	0.961	12.031	-20.656	-20.656	0.000	0.000	0.000	0.000
137	A	129	LEU	0	0.060	0.010	11.696	0.907	0.907	0.000	0.000	0.000	0.000
138	A	130	ALA	0	-0.039	-0.030	8.011	1.674	1.674	0.000	0.000	0.000	0.000
139	A	131	ASP	-1	-0.914	-0.957	6.875	31.268	31.268	0.000	0.000	0.000	0.000
140	A	132	VAL	0	-0.010	0.002	7.183	0.962	0.962	0.000	0.000	0.000	0.000
141	A	133	VAL	0	-0.038	-0.021	4.918	0.738	0.738	0.000	0.000	0.000	0.000
142	A	134	SER	0	-0.056	-0.023	2.994	4.807	6.128	0.296	-0.610	-1.007	-0.004
143	A	135	ALA	0	-0.008	-0.004	2.999	0.785	2.210	0.267	-0.932	-0.759	-0.009
144	A	136	ILE	0	0.034	0.022	5.664	-1.311	-1.311	0.000	0.000	0.000	0.000
145	A	137	GLY	0	0.046	0.031	6.173	-1.746	-1.746	0.000	0.000	0.000	0.000
146	A	138	LYS	1	0.815	0.891	7.134	-30.261	-30.261	0.000	0.000	0.000	0.000
147	A	139	PRO	0	-0.006	0.005	9.526	-0.989	-0.989	0.000	0.000	0.000	0.000
148	A	140	GLU	-1	-0.864	-0.906	12.839	15.880	15.880	0.000	0.000	0.000	0.000
149	A	141	LEU	0	-0.050	-0.029	15.930	-0.634	-0.634	0.000	0.000	0.000	0.000
150	A	142	VAL	0	0.004	0.007	14.731	0.352	0.352	0.000	0.000	0.000	0.000
151	A	143	ILE	0	0.010	0.006	17.585	-0.558	-0.558	0.000	0.000	0.000	0.000
152	A	144	ILE	0	-0.011	0.006	18.925	0.317	0.317	0.000	0.000	0.000	0.000
153	A	145	GLY	0	0.067	0.037	22.313	-0.598	-0.598	0.000	0.000	0.000	0.000
154	A	146	ALA	0	-0.013	-0.014	25.256	0.138	0.138	0.000	0.000	0.000	0.000
155	A	147	ASN	0	0.029	0.001	22.317	-0.209	-0.209	0.000	0.000	0.000	0.000
156	A	148	ASP	-1	-0.749	-0.868	25.252	11.269	11.269	0.000	0.000	0.000	0.000
157	A	149	PRO	0	0.021	-0.008	25.919	0.388	0.388	0.000	0.000	0.000	0.000
158	A	150	GLU	-1	-0.916	-0.952	23.928	12.630	12.630	0.000	0.000	0.000	0.000
159	A	151	ALA	0	0.004	-0.002	21.799	0.534	0.534	0.000	0.000	0.000	0.000
160	A	152	MET	0	-0.048	0.015	21.453	0.361	0.361	0.000	0.000	0.000	0.000
161	A	153	PHE	0	0.011	0.008	22.502	0.352	0.352	0.000	0.000	0.000	0.000
162	A	154	LEU	0	0.016	0.000	19.231	0.521	0.521	0.000	0.000	0.000	0.000
163	A	155	HIS	0	0.024	0.009	17.338	0.522	0.522	0.000	0.000	0.000	0.000
164	A	156	THR	0	0.025	0.015	17.545	0.743	0.743	0.000	0.000	0.000	0.000
165	A	157	GLU	-1	-0.915	-0.957	18.785	15.332	15.332	0.000	0.000	0.000	0.000
166	A	158	GLU	-1	-0.826	-0.910	12.192	24.081	24.081	0.000	0.000	0.000	0.000
167	A	159	CYS	0	-0.026	-0.005	13.866	1.750	1.750	0.000	0.000	0.000	0.000
168	A	160	ARG	1	0.804	0.909	14.830	-13.413	-13.413	0.000	0.000	0.000	0.000
169	A	161	LYS	1	0.881	0.950	11.246	-24.796	-24.796	0.000	0.000	0.000	0.000
170	A	162	LEU	0	-0.054	-0.030	8.658	1.603	1.603	0.000	0.000	0.000	0.000
171	A	163	GLY	0	-0.012	0.005	10.446	2.012	2.012	0.000	0.000	0.000	0.000
172	A	164	LEU	0	-0.028	-0.017	10.320	0.998	0.998	0.000	0.000	0.000	0.000
173	A	165	ALA	0	0.069	0.039	14.131	-1.049	-1.049	0.000	0.000	0.000	0.000
174	A	166	PHE	0	0.018	0.005	17.371	0.357	0.357	0.000	0.000	0.000	0.000
175	A	167	ALA	0	0.017	0.012	19.707	-0.582	-0.582	0.000	0.000	0.000	0.000
176	A	168	ALA	0	0.005	0.006	23.126	0.158	0.158	0.000	0.000	0.000	0.000
177	A	169	ASP	-1	-0.798	-0.895	25.382	10.552	10.552	0.000	0.000	0.000	0.000
178	A	170	PRO	0	0.012	-0.001	27.260	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	171	SER	0	0.068	0.024	29.197	-0.292	-0.292	0.000	0.000	0.000	0.000
180	A	172	GLN	0	0.024	0.005	32.329	-0.369	-0.369	0.000	0.000	0.000	0.000
181	A	173	GLN	0	-0.012	-0.011	29.851	-0.526	-0.526	0.000	0.000	0.000	0.000
182	A	174	LEU	0	0.024	0.027	32.312	-0.047	-0.047	0.000	0.000	0.000	0.000
183	A	175	ALA	0	-0.037	-0.017	34.541	-0.205	-0.205	0.000	0.000	0.000	0.000
184	A	176	ARG	1	0.837	0.907	34.957	-8.351	-8.351	0.000	0.000	0.000	0.000
185	A	177	LEU	0	0.015	0.031	29.865	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	178	SER	0	-0.028	-0.030	34.078	-0.283	-0.283	0.000	0.000	0.000	0.000
187	A	179	GLY	0	0.085	0.027	34.153	0.217	0.217	0.000	0.000	0.000	0.000
188	A	180	GLU	-1	-0.981	-1.000	33.059	9.399	9.399	0.000	0.000	0.000	0.000
189	A	181	GLU	-1	-0.908	-0.953	30.280	10.177	10.177	0.000	0.000	0.000	0.000
190	A	182	ILE	0	0.015	0.006	29.358	0.391	0.391	0.000	0.000	0.000	0.000
191	A	183	ARG	1	0.899	0.956	29.761	-8.967	-8.967	0.000	0.000	0.000	0.000
192	A	184	ARG	1	0.899	0.965	26.040	-11.275	-11.275	0.000	0.000	0.000	0.000
193	A	185	LEU	0	-0.014	-0.012	25.057	0.571	0.571	0.000	0.000	0.000	0.000
194	A	186	VAL	0	-0.002	0.011	25.377	0.267	0.267	0.000	0.000	0.000	0.000
195	A	187	ASN	0	0.006	0.004	24.437	0.017	0.017	0.000	0.000	0.000	0.000
196	A	188	GLY	0	0.020	-0.006	22.249	0.641	0.641	0.000	0.000	0.000	0.000
197	A	189	ALA	0	-0.035	0.008	22.059	0.484	0.484	0.000	0.000	0.000	0.000
198	A	190	ALA	0	0.051	0.025	21.600	-0.338	-0.338	0.000	0.000	0.000	0.000
199	A	191	TYR	0	-0.005	-0.008	23.048	-0.694	-0.694	0.000	0.000	0.000	0.000
200	A	192	LEU	0	0.007	0.016	25.893	0.284	0.284	0.000	0.000	0.000	0.000
201	A	193	PHE	0	-0.005	-0.003	25.827	-0.354	-0.354	0.000	0.000	0.000	0.000
202	A	194	THR	0	-0.066	-0.049	30.392	0.099	0.099	0.000	0.000	0.000	0.000
203	A	195	ASN	0	0.004	0.015	33.603	-0.111	-0.111	0.000	0.000	0.000	0.000
204	A	196	ASP	-1	-0.799	-0.921	37.099	7.651	7.651	0.000	0.000	0.000	0.000
205	A	197	TYR	0	0.008	0.011	40.070	-0.064	-0.064	0.000	0.000	0.000	0.000
206	A	198	GLU	-1	-0.866	-0.957	35.190	8.971	8.971	0.000	0.000	0.000	0.000
207	A	199	TRP	0	0.034	0.019	34.122	0.290	0.290	0.000	0.000	0.000	0.000
208	A	200	ASP	-1	-0.869	-0.933	37.425	7.543	7.543	0.000	0.000	0.000	0.000
209	A	201	LEU	0	-0.081	-0.042	38.087	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	202	LEU	0	0.002	0.004	31.981	0.041	0.041	0.000	0.000	0.000	0.000
211	A	203	LEU	0	-0.001	0.013	36.372	0.081	0.081	0.000	0.000	0.000	0.000
212	A	204	SER	0	-0.049	-0.017	38.485	-0.065	-0.065	0.000	0.000	0.000	0.000
213	A	205	LYS	1	0.847	0.926	37.139	-8.504	-8.504	0.000	0.000	0.000	0.000
214	A	206	THR	0	-0.082	-0.054	33.828	0.023	0.023	0.000	0.000	0.000	0.000
215	A	207	GLY	0	0.000	0.007	36.540	0.059	0.059	0.000	0.000	0.000	0.000
216	A	208	TRP	0	-0.036	-0.002	30.118	0.001	0.001	0.000	0.000	0.000	0.000
217	A	209	SER	0	-0.008	-0.004	37.612	-0.142	-0.142	0.000	0.000	0.000	0.000
218	A	210	GLU	-1	-0.811	-0.920	37.161	8.413	8.413	0.000	0.000	0.000	0.000
219	A	211	ALA	0	-0.004	-0.009	36.117	0.238	0.238	0.000	0.000	0.000	0.000
220	A	212	ASP	-1	-0.838	-0.915	35.012	8.772	8.772	0.000	0.000	0.000	0.000
221	A	213	VAL	0	-0.032	-0.009	31.573	0.352	0.352	0.000	0.000	0.000	0.000
222	A	214	MET	0	0.004	-0.005	31.251	0.356	0.356	0.000	0.000	0.000	0.000
223	A	215	ALA	0	-0.029	-0.004	31.297	0.226	0.226	0.000	0.000	0.000	0.000
224	A	216	GLN	0	-0.098	-0.060	27.898	0.710	0.710	0.000	0.000	0.000	0.000
225	A	217	ILE	0	-0.046	-0.011	26.522	0.459	0.459	0.000	0.000	0.000	0.000
226	A	218	ASP	-1	-0.866	-0.931	23.719	12.652	12.652	0.000	0.000	0.000	0.000
227	A	219	LEU	0	-0.045	-0.031	27.258	-0.343	-0.343	0.000	0.000	0.000	0.000
228	A	220	ARG	1	0.852	0.924	29.359	-8.387	-8.387	0.000	0.000	0.000	0.000
229	A	221	VAL	0	-0.019	-0.007	30.149	-0.229	-0.229	0.000	0.000	0.000	0.000
230	A	222	THR	0	0.016	0.013	32.803	0.069	0.069	0.000	0.000	0.000	0.000
231	A	223	THR	0	0.004	-0.004	34.818	-0.141	-0.141	0.000	0.000	0.000	0.000
232	A	224	LEU	0	-0.019	-0.021	37.478	-0.086	-0.086	0.000	0.000	0.000	0.000
233	A	225	GLY	0	0.044	0.019	40.591	-0.223	-0.223	0.000	0.000	0.000	0.000
234	A	226	PRO	0	0.027	0.015	42.337	0.065	0.065	0.000	0.000	0.000	0.000
235	A	227	LYS	1	0.906	0.943	44.476	-6.640	-6.640	0.000	0.000	0.000	0.000
236	A	228	GLY	0	-0.008	0.002	41.101	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	229	VAL	0	-0.015	-0.005	35.081	0.110	0.110	0.000	0.000	0.000	0.000
238	A	230	ASP	-1	-0.830	-0.907	37.953	7.653	7.653	0.000	0.000	0.000	0.000
239	A	231	LEU	0	-0.042	-0.029	32.841	0.273	0.273	0.000	0.000	0.000	0.000
240	A	232	VAL	0	0.004	-0.003	34.374	-0.216	-0.216	0.000	0.000	0.000	0.000
241	A	233	GLU	-1	-0.863	-0.942	31.947	9.964	9.964	0.000	0.000	0.000	0.000
242	A	234	PRO	0	0.005	-0.004	29.833	-0.328	-0.328	0.000	0.000	0.000	0.000
243	A	235	ASP	-1	-0.901	-0.934	33.129	8.861	8.861	0.000	0.000	0.000	0.000
244	A	236	GLY	0	-0.049	-0.023	35.501	-0.284	-0.284	0.000	0.000	0.000	0.000
245	A	237	THR	0	-0.061	-0.023	36.318	-0.433	-0.433	0.000	0.000	0.000	0.000
246	A	238	THR	0	-0.030	-0.019	36.904	0.191	0.191	0.000	0.000	0.000	0.000
247	A	239	ILE	0	-0.016	-0.005	35.079	-0.206	-0.206	0.000	0.000	0.000	0.000
248	A	240	HIS	1	0.841	0.922	38.209	-7.394	-7.394	0.000	0.000	0.000	0.000
249	A	241	VAL	0	-0.010	-0.001	37.635	-0.131	-0.131	0.000	0.000	0.000	0.000
250	A	242	GLY	0	-0.023	-0.009	40.363	0.000	0.000	0.000	0.000	0.000	0.000
251	A	243	VAL	0	0.053	0.027	41.191	0.172	0.172	0.000	0.000	0.000	0.000
252	A	244	VAL	0	0.018	0.015	40.122	-0.111	-0.111	0.000	0.000	0.000	0.000
253	A	245	PRO	0	-0.041	-0.024	42.753	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	246	GLU	-1	-0.870	-0.930	44.726	6.773	6.773	0.000	0.000	0.000	0.000
255	A	247	THR	0	-0.123	-0.064	45.981	-0.187	-0.187	0.000	0.000	0.000	0.000
256	A	248	SER	0	-0.060	-0.062	46.443	-0.131	-0.131	0.000	0.000	0.000	0.000
257	A	249	GLN	0	-0.021	-0.012	45.747	0.144	0.144	0.000	0.000	0.000	0.000
258	A	250	THR	0	-0.033	0.008	44.041	-0.152	-0.152	0.000	0.000	0.000	0.000
259	A	251	ASP	-1	-0.764	-0.872	40.325	7.545	7.545	0.000	0.000	0.000	0.000
260	A	252	PRO	0	-0.004	-0.002	40.837	0.148	0.148	0.000	0.000	0.000	0.000
261	A	253	THR	0	-0.065	-0.044	36.414	0.239	0.239	0.000	0.000	0.000	0.000
262	A	254	GLY	0	0.040	0.009	33.980	0.039	0.039	0.000	0.000	0.000	0.000
263	A	255	VAL	0	0.015	0.020	33.894	0.243	0.243	0.000	0.000	0.000	0.000
264	A	256	GLY	0	-0.016	-0.012	34.113	0.119	0.119	0.000	0.000	0.000	0.000
265	A	257	ASP	-1	-0.800	-0.910	29.707	10.261	10.261	0.000	0.000	0.000	0.000
266	A	258	ALA	0	0.027	0.018	29.813	0.350	0.350	0.000	0.000	0.000	0.000
267	A	259	PHE	0	-0.024	-0.007	31.441	0.173	0.173	0.000	0.000	0.000	0.000
268	A	260	ARG	1	0.819	0.882	27.699	-9.966	-9.966	0.000	0.000	0.000	0.000
269	A	261	ALA	0	0.018	0.020	26.642	0.328	0.328	0.000	0.000	0.000	0.000
270	A	262	GLY	0	0.037	0.027	27.344	0.259	0.259	0.000	0.000	0.000	0.000
271	A	263	PHE	0	-0.020	-0.017	27.833	0.103	0.103	0.000	0.000	0.000	0.000
272	A	264	LEU	0	-0.006	-0.018	23.617	0.151	0.151	0.000	0.000	0.000	0.000
273	A	265	THR	0	0.017	0.002	24.492	0.528	0.528	0.000	0.000	0.000	0.000
274	A	266	GLY	0	-0.002	-0.004	25.804	0.109	0.109	0.000	0.000	0.000	0.000
275	A	267	ARG	1	0.830	0.911	25.046	-11.560	-11.560	0.000	0.000	0.000	0.000
276	A	268	SER	0	0.001	-0.016	20.487	0.002	0.002	0.000	0.000	0.000	0.000
277	A	269	ALA	0	-0.055	-0.011	22.700	0.328	0.328	0.000	0.000	0.000	0.000
278	A	270	GLY	0	-0.021	-0.009	25.281	-0.299	-0.299	0.000	0.000	0.000	0.000
279	A	271	LEU	0	-0.023	0.007	26.438	-0.435	-0.435	0.000	0.000	0.000	0.000
280	A	272	GLY	0	0.023	0.001	28.922	0.282	0.282	0.000	0.000	0.000	0.000
281	A	273	LEU	0	0.034	0.010	29.609	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	274	GLU	-1	-0.868	-0.941	32.247	8.037	8.037	0.000	0.000	0.000	0.000
283	A	275	ARG	1	0.814	0.902	33.425	-8.415	-8.415	0.000	0.000	0.000	0.000
284	A	276	SER	0	0.027	0.016	29.745	0.069	0.069	0.000	0.000	0.000	0.000
285	A	277	ALA	0	-0.004	0.001	31.747	0.026	0.026	0.000	0.000	0.000	0.000
286	A	278	GLN	0	0.008	0.018	34.240	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	279	LEU	0	0.044	0.026	30.308	-0.191	-0.191	0.000	0.000	0.000	0.000
288	A	280	GLY	0	0.026	0.007	32.614	-0.031	-0.031	0.000	0.000	0.000	0.000
289	A	281	SER	0	-0.045	-0.042	33.302	-0.141	-0.141	0.000	0.000	0.000	0.000
290	A	282	LEU	0	-0.028	0.004	36.229	-0.200	-0.200	0.000	0.000	0.000	0.000
291	A	283	VAL	0	0.009	0.001	31.689	-0.124	-0.124	0.000	0.000	0.000	0.000
292	A	284	ALA	0	-0.019	-0.014	34.923	-0.077	-0.077	0.000	0.000	0.000	0.000
293	A	285	VAL	0	-0.002	0.000	36.573	-0.118	-0.118	0.000	0.000	0.000	0.000
294	A	286	LEU	0	-0.023	-0.013	36.047	-0.163	-0.163	0.000	0.000	0.000	0.000
295	A	287	VAL	0	-0.034	-0.015	34.195	-0.061	-0.061	0.000	0.000	0.000	0.000
296	A	288	LEU	0	-0.004	0.013	37.554	-0.118	-0.118	0.000	0.000	0.000	0.000
297	A	289	GLU	-1	-0.753	-0.862	40.808	6.934	6.934	0.000	0.000	0.000	0.000
298	A	290	SER	0	-0.070	-0.035	38.379	-0.178	-0.178	0.000	0.000	0.000	0.000
299	A	291	THR	0	0.010	0.005	40.516	-0.046	-0.046	0.000	0.000	0.000	0.000
300	A	292	GLY	0	0.019	0.028	37.767	0.058	0.058	0.000	0.000	0.000	0.000
301	A	293	THR	0	-0.018	-0.030	32.470	-0.037	-0.037	0.000	0.000	0.000	0.000
302	A	294	GLN	0	-0.063	-0.046	28.682	0.240	0.240	0.000	0.000	0.000	0.000
303	A	295	GLU	-1	-0.862	-0.920	33.016	8.094	8.094	0.000	0.000	0.000	0.000
304	A	296	TRP	0	-0.026	0.009	31.011	-0.245	-0.245	0.000	0.000	0.000	0.000
305	A	297	GLN	0	-0.039	-0.031	35.211	0.276	0.276	0.000	0.000	0.000	0.000
306	A	298	TRP	0	0.030	0.005	32.812	-0.099	-0.099	0.000	0.000	0.000	0.000
307	A	299	ASP	-1	-0.886	-0.944	35.364	7.627	7.627	0.000	0.000	0.000	0.000
308	A	300	TYR	0	-0.027	-0.008	34.608	-0.125	-0.125	0.000	0.000	0.000	0.000
309	A	301	GLU	-1	-0.865	-0.947	37.195	7.547	7.547	0.000	0.000	0.000	0.000
310	A	302	ALA	0	-0.041	-0.020	40.904	-0.126	-0.126	0.000	0.000	0.000	0.000
311	A	303	ALA	0	-0.004	-0.002	37.198	-0.086	-0.086	0.000	0.000	0.000	0.000
312	A	304	ALA	0	0.057	0.025	39.229	-0.021	-0.021	0.000	0.000	0.000	0.000
313	A	305	SER	0	-0.023	-0.004	40.503	-0.112	-0.112	0.000	0.000	0.000	0.000
314	A	306	ARG	1	0.783	0.865	41.756	-7.330	-7.330	0.000	0.000	0.000	0.000
315	A	307	LEU	0	-0.018	-0.008	36.819	-0.046	-0.046	0.000	0.000	0.000	0.000
316	A	308	ALA	0	0.007	0.011	41.364	-0.041	-0.041	0.000	0.000	0.000	0.000
317	A	309	GLY	0	-0.053	-0.022	44.272	-0.118	-0.118	0.000	0.000	0.000	0.000
318	A	310	ALA	0	-0.060	-0.022	42.917	-0.121	-0.121	0.000	0.000	0.000	0.000
319	A	311	TYR	0	-0.044	-0.051	39.526	0.026	0.026	0.000	0.000	0.000	0.000
320	A	312	GLY	0	-0.002	0.015	43.603	0.015	0.015	0.000	0.000	0.000	0.000
321	A	313	GLU	-1	-0.903	-0.985	43.378	7.008	7.008	0.000	0.000	0.000	0.000
322	A	314	HIS	0	-0.078	-0.023	40.186	0.029	0.029	0.000	0.000	0.000	0.000
323	A	315	ALA	0	0.047	0.020	39.400	0.182	0.182	0.000	0.000	0.000	0.000
324	A	316	ALA	0	0.030	0.017	38.252	0.248	0.248	0.000	0.000	0.000	0.000
325	A	317	ALA	0	-0.019	-0.010	38.223	0.187	0.187	0.000	0.000	0.000	0.000
326	A	318	GLU	-1	-0.863	-0.936	35.634	8.628	8.628	0.000	0.000	0.000	0.000
327	A	319	ILE	0	-0.037	-0.014	33.497	0.308	0.308	0.000	0.000	0.000	0.000
328	A	320	VAL	0	0.008	-0.006	33.249	0.271	0.271	0.000	0.000	0.000	0.000
329	A	321	ALA	0	-0.034	-0.006	33.884	0.103	0.103	0.000	0.000	0.000	0.000
330	A	322	VAL	0	-0.050	-0.015	28.612	0.167	0.167	0.000	0.000	0.000	0.000
331	A	323	LEU	0	-0.017	-0.003	28.968	0.299	0.299	0.000	0.000	0.000	0.000
332	A	324	ALA	0	-0.003	0.003	30.331	-0.172	-0.172	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-7:GLU)