FMO DATABASE

FMODB ID: 4JVVN

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	OptHSide
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	-4678744.476385
FMO2-HF: Nuclear repulsion	4553762.090765
FMO2-HF: Total energy	-124982.38562
FMO2-MP2: Total energy	-125346.216778

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.
133.193	141.151	2.322	-4.14	-6.139	0.004

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 : -1.012 / q_NPA : -1.021

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	-0.030	-0.005	2.491	-5.537	-1.185	1.387	-2.095	-3.644	0.019
4	A	-4	TYR	0	-0.103	-0.061	4.511	-3.838	-3.663	-0.001	-0.019	-0.155	0.000
5	A	-3	PHE	0	-0.093	-0.046	7.459	-3.461	-3.461	0.000	0.000	0.000	0.000
6	A	-2	GLN	0	-0.010	0.010	4.486	-3.805	-3.733	-0.001	-0.003	-0.068	0.000
7	A	-1	SER	0	-0.037	-0.011	8.920	-2.997	-2.997	0.000	0.000	0.000	0.000
8	A	0	HIS	1	0.890	0.925	12.084	-18.534	-18.534	0.000	0.000	0.000	0.000
9	A	1	MET	0	0.008	0.005	14.864	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	2	THR	0	0.049	0.032	13.473	-1.098	-1.098	0.000	0.000	0.000	0.000
11	A	3	ILE	0	0.022	0.017	15.859	0.685	0.685	0.000	0.000	0.000	0.000
12	A	4	ALA	0	0.000	-0.009	14.464	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	5	VAL	0	-0.006	-0.009	16.620	-0.345	-0.345	0.000	0.000	0.000	0.000
14	A	6	THR	0	-0.007	-0.018	17.701	0.034	0.034	0.000	0.000	0.000	0.000
15	A	7	GLY	0	0.005	-0.019	20.357	-0.526	-0.526	0.000	0.000	0.000	0.000
16	A	8	SER	0	-0.011	-0.017	23.571	0.095	0.095	0.000	0.000	0.000	0.000
17	A	9	ILE	0	-0.038	0.006	21.791	-0.129	-0.129	0.000	0.000	0.000	0.000
18	A	10	ALA	0	-0.014	-0.021	26.438	-0.079	-0.079	0.000	0.000	0.000	0.000
19	A	11	THR	0	-0.012	-0.015	30.027	0.128	0.128	0.000	0.000	0.000	0.000
20	A	12	ASP	-1	-0.864	-0.936	33.023	8.733	8.733	0.000	0.000	0.000	0.000
21	A	13	HIS	0	-0.042	-0.018	36.200	0.126	0.126	0.000	0.000	0.000	0.000
22	A	14	LEU	0	0.041	0.016	39.537	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	15	MET	0	-0.012	-0.008	42.714	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	16	ARG	1	0.828	0.897	46.146	-6.107	-6.107	0.000	0.000	0.000	0.000
25	A	17	PHE	0	-0.006	-0.023	49.630	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	18	PRO	0	0.004	0.007	52.693	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	19	GLY	0	0.020	0.025	55.815	-0.100	-0.100	0.000	0.000	0.000	0.000
28	A	20	ARG	1	0.871	0.919	56.743	-5.120	-5.120	0.000	0.000	0.000	0.000
29	A	21	PHE	0	0.025	-0.010	50.339	-0.070	-0.070	0.000	0.000	0.000	0.000
30	A	22	SER	0	-0.028	-0.028	56.242	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	23	GLU	-1	-0.961	-0.966	59.330	5.020	5.020	0.000	0.000	0.000	0.000
32	A	24	GLN	0	0.007	-0.018	56.811	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	25	LEU	0	-0.006	-0.012	54.733	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	26	LEU	0	-0.047	-0.019	58.921	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	27	PRO	0	-0.045	-0.016	62.123	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	28	GLU	-1	-0.780	-0.860	57.559	5.422	5.422	0.000	0.000	0.000	0.000
37	A	29	HIS	1	0.834	0.915	59.193	-5.340	-5.340	0.000	0.000	0.000	0.000
38	A	30	LEU	0	0.050	-0.014	57.122	0.077	0.077	0.000	0.000	0.000	0.000
39	A	31	HIS	0	-0.003	0.006	56.074	0.154	0.154	0.000	0.000	0.000	0.000
40	A	32	LYS	1	0.907	0.951	54.940	-5.637	-5.637	0.000	0.000	0.000	0.000
41	A	33	VAL	0	-0.015	0.014	53.004	-0.089	-0.089	0.000	0.000	0.000	0.000
42	A	34	SER	0	-0.099	-0.061	54.636	0.090	0.090	0.000	0.000	0.000	0.000
43	A	35	LEU	0	0.006	0.020	53.035	-0.086	-0.086	0.000	0.000	0.000	0.000
44	A	36	SER	0	-0.034	-0.020	52.828	0.093	0.093	0.000	0.000	0.000	0.000
45	A	37	PHE	0	0.021	0.018	51.455	-0.114	-0.114	0.000	0.000	0.000	0.000
46	A	38	LEU	0	0.005	0.011	51.941	0.095	0.095	0.000	0.000	0.000	0.000
47	A	39	VAL	0	-0.006	-0.016	48.229	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	40	ASP	-1	-0.843	-0.912	51.485	5.851	5.851	0.000	0.000	0.000	0.000
49	A	41	ASP	-1	-0.878	-0.934	47.360	6.506	6.506	0.000	0.000	0.000	0.000
50	A	42	LEU	0	-0.052	-0.035	41.488	0.029	0.029	0.000	0.000	0.000	0.000
51	A	43	VAL	0	0.035	0.036	40.608	0.008	0.008	0.000	0.000	0.000	0.000
52	A	44	MET	0	-0.078	-0.043	36.996	0.085	0.085	0.000	0.000	0.000	0.000
53	A	45	HIS	0	0.014	-0.004	35.811	-0.138	-0.138	0.000	0.000	0.000	0.000
54	A	46	ARG	1	0.916	0.964	29.953	-9.362	-9.362	0.000	0.000	0.000	0.000
55	A	47	GLY	0	0.098	0.057	30.785	-0.097	-0.097	0.000	0.000	0.000	0.000
56	A	48	GLY	0	-0.010	0.011	28.401	0.382	0.382	0.000	0.000	0.000	0.000
57	A	49	VAL	0	0.040	0.011	26.511	0.055	0.055	0.000	0.000	0.000	0.000
58	A	50	ALA	0	-0.003	0.013	22.662	0.090	0.090	0.000	0.000	0.000	0.000
59	A	51	GLY	0	0.012	0.010	24.305	0.261	0.261	0.000	0.000	0.000	0.000
60	A	52	ASN	0	0.013	0.009	25.845	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	53	MET	0	-0.010	0.003	25.073	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	54	ALA	0	0.017	0.008	22.018	0.103	0.103	0.000	0.000	0.000	0.000
63	A	55	PHE	0	-0.003	-0.005	23.633	0.047	0.047	0.000	0.000	0.000	0.000
64	A	56	ALA	0	0.005	-0.008	26.464	-0.109	-0.109	0.000	0.000	0.000	0.000
65	A	57	ILE	0	0.015	0.011	22.233	-0.122	-0.122	0.000	0.000	0.000	0.000
66	A	58	GLY	0	0.010	0.015	23.678	0.060	0.060	0.000	0.000	0.000	0.000
67	A	59	VAL	0	-0.050	-0.031	24.512	-0.198	-0.198	0.000	0.000	0.000	0.000
68	A	60	LEU	0	-0.079	-0.037	27.449	-0.298	-0.298	0.000	0.000	0.000	0.000
69	A	61	GLY	0	-0.025	0.001	25.466	-0.112	-0.112	0.000	0.000	0.000	0.000
70	A	62	GLY	0	-0.022	-0.009	23.029	0.287	0.287	0.000	0.000	0.000	0.000
71	A	63	GLU	-1	-0.950	-0.959	17.309	15.917	15.917	0.000	0.000	0.000	0.000
72	A	64	VAL	0	-0.011	-0.011	18.310	0.300	0.300	0.000	0.000	0.000	0.000
73	A	65	ALA	0	-0.005	0.001	14.716	0.072	0.072	0.000	0.000	0.000	0.000
74	A	66	LEU	0	-0.030	-0.003	16.657	-0.158	-0.158	0.000	0.000	0.000	0.000
75	A	67	VAL	0	-0.035	-0.016	14.785	0.537	0.537	0.000	0.000	0.000	0.000
76	A	68	GLY	0	0.066	0.016	17.495	-0.385	-0.385	0.000	0.000	0.000	0.000
77	A	69	ALA	0	-0.030	-0.006	19.791	0.403	0.403	0.000	0.000	0.000	0.000
78	A	70	ALA	0	-0.024	-0.009	22.013	-0.560	-0.560	0.000	0.000	0.000	0.000
79	A	71	GLY	0	0.089	0.038	24.096	0.240	0.240	0.000	0.000	0.000	0.000
80	A	72	ALA	0	0.030	0.000	25.679	0.168	0.168	0.000	0.000	0.000	0.000
81	A	73	ASP	-1	-0.854	-0.907	26.690	9.968	9.968	0.000	0.000	0.000	0.000
82	A	74	PHE	0	0.036	0.015	21.780	-0.164	-0.164	0.000	0.000	0.000	0.000
83	A	75	ALA	0	-0.039	-0.010	25.440	0.159	0.159	0.000	0.000	0.000	0.000
84	A	76	ASP	-1	-0.842	-0.929	26.508	9.521	9.521	0.000	0.000	0.000	0.000
85	A	77	TYR	0	-0.114	-0.074	27.059	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	78	ARG	1	0.977	0.987	19.033	-13.426	-13.426	0.000	0.000	0.000	0.000
87	A	79	ASP	-1	-0.846	-0.914	24.006	11.507	11.507	0.000	0.000	0.000	0.000
88	A	80	TRP	0	-0.084	-0.045	26.029	-0.124	-0.124	0.000	0.000	0.000	0.000
89	A	81	LEU	0	0.018	0.000	23.247	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	82	LYS	1	0.888	0.938	20.671	-12.239	-12.239	0.000	0.000	0.000	0.000
91	A	83	ALA	0	-0.059	-0.020	23.045	0.098	0.098	0.000	0.000	0.000	0.000
92	A	84	ARG	1	0.857	0.936	25.593	-10.047	-10.047	0.000	0.000	0.000	0.000
93	A	85	GLY	0	0.035	0.028	22.256	0.037	0.037	0.000	0.000	0.000	0.000
94	A	86	VAL	0	-0.014	0.003	20.159	0.561	0.561	0.000	0.000	0.000	0.000
95	A	87	ASN	0	-0.029	-0.024	13.718	0.043	0.043	0.000	0.000	0.000	0.000
96	A	88	CYS	0	-0.021	-0.033	17.353	-0.191	-0.191	0.000	0.000	0.000	0.000
97	A	89	ASP	-1	-0.895	-0.935	12.848	18.002	18.002	0.000	0.000	0.000	0.000
98	A	90	HIS	0	0.001	0.004	8.976	0.204	0.204	0.000	0.000	0.000	0.000
99	A	91	VAL	0	-0.058	-0.014	14.263	-0.307	-0.307	0.000	0.000	0.000	0.000
100	A	92	LEU	0	-0.008	0.007	17.583	0.167	0.167	0.000	0.000	0.000	0.000
101	A	93	ILE	0	-0.057	-0.041	18.641	-0.689	-0.689	0.000	0.000	0.000	0.000
102	A	94	SER	0	-0.013	-0.040	21.567	0.058	0.058	0.000	0.000	0.000	0.000
103	A	95	GLU	-1	-0.961	-0.981	22.211	12.289	12.289	0.000	0.000	0.000	0.000
104	A	96	THR	0	-0.098	-0.056	25.371	-0.532	-0.532	0.000	0.000	0.000	0.000
105	A	97	ALA	0	-0.051	-0.006	27.915	-0.440	-0.440	0.000	0.000	0.000	0.000
106	A	98	HIS	0	-0.008	-0.012	28.260	0.351	0.351	0.000	0.000	0.000	0.000
107	A	99	THR	0	0.035	-0.027	27.490	0.362	0.362	0.000	0.000	0.000	0.000
108	A	100	ALA	0	-0.049	-0.007	28.803	-0.362	-0.362	0.000	0.000	0.000	0.000
109	A	101	ARG	1	0.929	0.964	30.812	-8.739	-8.739	0.000	0.000	0.000	0.000
110	A	102	PHE	0	-0.001	0.019	34.239	-0.137	-0.137	0.000	0.000	0.000	0.000
111	A	103	THR	0	0.000	-0.004	37.075	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	104	CYS	0	-0.015	-0.001	40.415	-0.087	-0.087	0.000	0.000	0.000	0.000
113	A	105	THR	0	-0.008	0.011	43.478	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	106	THR	0	0.024	0.007	46.961	0.006	0.006	0.000	0.000	0.000	0.000
115	A	107	ASP	-1	-0.787	-0.880	49.366	5.725	5.725	0.000	0.000	0.000	0.000
116	A	108	VAL	0	0.006	0.001	53.160	0.045	0.045	0.000	0.000	0.000	0.000
117	A	109	ASP	-1	-0.881	-0.931	55.831	5.319	5.319	0.000	0.000	0.000	0.000
118	A	110	MET	0	-0.068	-0.034	51.349	0.067	0.067	0.000	0.000	0.000	0.000
119	A	111	ALA	0	-0.011	0.013	51.265	0.106	0.106	0.000	0.000	0.000	0.000
120	A	112	GLN	0	-0.018	-0.034	45.633	0.108	0.108	0.000	0.000	0.000	0.000
121	A	113	ILE	0	-0.053	-0.016	47.194	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	114	ALA	0	0.022	0.004	42.313	0.036	0.036	0.000	0.000	0.000	0.000
123	A	115	SER	0	-0.071	-0.032	40.681	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	116	PHE	0	0.045	0.016	36.330	0.074	0.074	0.000	0.000	0.000	0.000
125	A	117	TYR	0	-0.030	0.005	32.086	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	118	PRO	0	0.046	0.016	30.962	0.153	0.153	0.000	0.000	0.000	0.000
127	A	119	GLY	0	0.015	-0.004	29.843	0.303	0.303	0.000	0.000	0.000	0.000
128	A	120	ALA	0	0.048	0.015	25.151	0.125	0.125	0.000	0.000	0.000	0.000
129	A	121	MET	0	-0.002	0.019	25.145	0.458	0.458	0.000	0.000	0.000	0.000
130	A	122	SER	0	-0.035	-0.026	25.238	0.305	0.305	0.000	0.000	0.000	0.000
131	A	123	GLU	-1	-0.853	-0.904	22.543	12.306	12.306	0.000	0.000	0.000	0.000
132	A	124	ALA	0	0.031	0.017	20.712	0.705	0.705	0.000	0.000	0.000	0.000
133	A	125	ARG	1	0.800	0.873	19.858	-11.207	-11.207	0.000	0.000	0.000	0.000
134	A	126	ASN	0	-0.057	-0.031	19.157	0.404	0.404	0.000	0.000	0.000	0.000
135	A	127	ILE	0	-0.011	0.007	14.911	0.738	0.738	0.000	0.000	0.000	0.000
136	A	128	LYS	1	0.898	0.965	12.014	-20.681	-20.681	0.000	0.000	0.000	0.000
137	A	129	LEU	0	0.053	0.009	11.697	0.961	0.961	0.000	0.000	0.000	0.000
138	A	130	ALA	0	-0.039	-0.028	8.029	1.858	1.858	0.000	0.000	0.000	0.000
139	A	131	ASP	-1	-0.905	-0.954	6.734	31.907	31.907	0.000	0.000	0.000	0.000
140	A	132	VAL	0	-0.003	-0.001	7.171	1.000	1.000	0.000	0.000	0.000	0.000
141	A	133	VAL	0	-0.042	-0.022	4.933	0.733	0.733	0.000	0.000	0.000	0.000
142	A	134	SER	0	-0.050	-0.019	2.498	0.605	2.473	0.647	-1.036	-1.478	-0.006
143	A	135	ALA	0	-0.011	-0.005	2.982	0.333	1.824	0.290	-0.987	-0.794	-0.009
144	A	136	ILE	0	0.020	0.014	5.639	-1.408	-1.408	0.000	0.000	0.000	0.000
145	A	137	GLY	0	0.065	0.040	6.052	-2.005	-2.005	0.000	0.000	0.000	0.000
146	A	138	LYS	1	0.785	0.875	7.001	-31.208	-31.208	0.000	0.000	0.000	0.000
147	A	139	PRO	0	-0.012	-0.001	9.418	-1.104	-1.104	0.000	0.000	0.000	0.000
148	A	140	GLU	-1	-0.872	-0.902	12.704	16.061	16.061	0.000	0.000	0.000	0.000
149	A	141	LEU	0	-0.046	-0.027	15.818	-0.667	-0.667	0.000	0.000	0.000	0.000
150	A	142	VAL	0	-0.002	0.004	14.569	0.373	0.373	0.000	0.000	0.000	0.000
151	A	143	ILE	0	0.011	0.008	17.447	-0.609	-0.609	0.000	0.000	0.000	0.000
152	A	144	ILE	0	-0.007	0.007	18.788	0.330	0.330	0.000	0.000	0.000	0.000
153	A	145	GLY	0	0.061	0.034	22.176	-0.624	-0.624	0.000	0.000	0.000	0.000
154	A	146	ALA	0	-0.009	-0.014	25.104	0.148	0.148	0.000	0.000	0.000	0.000
155	A	147	ASN	0	0.036	-0.005	22.361	-0.235	-0.235	0.000	0.000	0.000	0.000
156	A	148	ASP	-1	-0.764	-0.858	25.225	11.401	11.401	0.000	0.000	0.000	0.000
157	A	149	PRO	0	0.020	-0.002	25.784	0.396	0.396	0.000	0.000	0.000	0.000
158	A	150	GLU	-1	-0.894	-0.951	24.000	12.892	12.892	0.000	0.000	0.000	0.000
159	A	151	ALA	0	-0.001	0.004	21.720	0.530	0.530	0.000	0.000	0.000	0.000
160	A	152	MET	0	-0.033	0.024	21.330	0.367	0.367	0.000	0.000	0.000	0.000
161	A	153	PHE	0	0.006	0.008	22.392	0.392	0.392	0.000	0.000	0.000	0.000
162	A	154	LEU	0	0.021	0.003	19.142	0.533	0.533	0.000	0.000	0.000	0.000
163	A	155	HIS	0	0.023	0.005	17.331	0.498	0.498	0.000	0.000	0.000	0.000
164	A	156	THR	0	0.023	0.009	17.366	0.742	0.742	0.000	0.000	0.000	0.000
165	A	157	GLU	-1	-0.885	-0.935	18.307	15.510	15.510	0.000	0.000	0.000	0.000
166	A	158	GLU	-1	-0.850	-0.922	12.233	24.615	24.615	0.000	0.000	0.000	0.000
167	A	159	CYS	0	-0.022	-0.001	13.378	1.872	1.872	0.000	0.000	0.000	0.000
168	A	160	ARG	1	0.792	0.887	14.440	-13.573	-13.573	0.000	0.000	0.000	0.000
169	A	161	LYS	1	0.883	0.950	10.775	-25.791	-25.791	0.000	0.000	0.000	0.000
170	A	162	LEU	0	-0.040	-0.022	8.046	1.648	1.648	0.000	0.000	0.000	0.000
171	A	163	GLY	0	0.002	0.011	10.145	2.160	2.160	0.000	0.000	0.000	0.000
172	A	164	LEU	0	-0.032	-0.017	10.067	1.029	1.029	0.000	0.000	0.000	0.000
173	A	165	ALA	0	0.066	0.038	13.801	-1.093	-1.093	0.000	0.000	0.000	0.000
174	A	166	PHE	0	0.017	0.005	17.267	0.376	0.376	0.000	0.000	0.000	0.000
175	A	167	ALA	0	0.021	0.013	19.562	-0.606	-0.606	0.000	0.000	0.000	0.000
176	A	168	ALA	0	0.009	0.010	23.010	0.168	0.168	0.000	0.000	0.000	0.000
177	A	169	ASP	-1	-0.788	-0.888	25.268	10.534	10.534	0.000	0.000	0.000	0.000
178	A	170	PRO	0	0.010	-0.003	27.127	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	171	SER	0	0.057	0.018	29.064	-0.272	-0.272	0.000	0.000	0.000	0.000
180	A	172	GLN	0	0.024	0.001	32.187	-0.330	-0.330	0.000	0.000	0.000	0.000
181	A	173	GLN	0	-0.012	-0.010	29.687	-0.547	-0.547	0.000	0.000	0.000	0.000
182	A	174	LEU	0	0.028	0.030	32.206	-0.050	-0.050	0.000	0.000	0.000	0.000
183	A	175	ALA	0	-0.015	0.002	34.418	-0.210	-0.210	0.000	0.000	0.000	0.000
184	A	176	ARG	1	0.840	0.910	34.788	-8.442	-8.442	0.000	0.000	0.000	0.000
185	A	177	LEU	0	0.010	0.032	29.738	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	178	SER	0	-0.028	-0.057	33.915	-0.293	-0.293	0.000	0.000	0.000	0.000
187	A	179	GLY	0	0.078	0.023	33.800	0.224	0.224	0.000	0.000	0.000	0.000
188	A	180	GLU	-1	-0.969	-0.989	32.582	9.413	9.413	0.000	0.000	0.000	0.000
189	A	181	GLU	-1	-0.875	-0.906	29.833	10.265	10.265	0.000	0.000	0.000	0.000
190	A	182	ILE	0	0.011	0.002	28.953	0.406	0.406	0.000	0.000	0.000	0.000
191	A	183	ARG	1	0.898	0.943	29.299	-8.996	-8.996	0.000	0.000	0.000	0.000
192	A	184	ARG	1	0.883	0.965	25.489	-11.492	-11.492	0.000	0.000	0.000	0.000
193	A	185	LEU	0	-0.017	-0.009	24.633	0.599	0.599	0.000	0.000	0.000	0.000
194	A	186	VAL	0	-0.004	0.008	24.977	0.278	0.278	0.000	0.000	0.000	0.000
195	A	187	ASN	0	-0.002	-0.003	24.533	0.097	0.097	0.000	0.000	0.000	0.000
196	A	188	GLY	0	0.034	0.005	21.937	0.656	0.656	0.000	0.000	0.000	0.000
197	A	189	ALA	0	-0.044	0.003	21.761	0.499	0.499	0.000	0.000	0.000	0.000
198	A	190	ALA	0	0.057	0.026	21.298	-0.359	-0.359	0.000	0.000	0.000	0.000
199	A	191	TYR	0	-0.007	-0.007	23.024	-0.695	-0.695	0.000	0.000	0.000	0.000
200	A	192	LEU	0	0.007	0.014	25.720	0.300	0.300	0.000	0.000	0.000	0.000
201	A	193	PHE	0	0.000	0.000	25.770	-0.348	-0.348	0.000	0.000	0.000	0.000
202	A	194	THR	0	-0.049	-0.035	30.268	0.103	0.103	0.000	0.000	0.000	0.000
203	A	195	ASN	0	-0.005	0.008	33.475	-0.192	-0.192	0.000	0.000	0.000	0.000
204	A	196	ASP	-1	-0.783	-0.914	36.966	7.724	7.724	0.000	0.000	0.000	0.000
205	A	197	TYR	0	-0.009	-0.001	39.946	0.011	0.011	0.000	0.000	0.000	0.000
206	A	198	GLU	-1	-0.845	-0.940	34.796	9.142	9.142	0.000	0.000	0.000	0.000
207	A	199	TRP	0	0.027	0.021	33.568	0.310	0.310	0.000	0.000	0.000	0.000
208	A	200	ASP	-1	-0.866	-0.937	37.275	7.609	7.609	0.000	0.000	0.000	0.000
209	A	201	LEU	0	-0.071	-0.037	37.949	-0.036	-0.036	0.000	0.000	0.000	0.000
210	A	202	LEU	0	0.011	0.008	31.690	0.044	0.044	0.000	0.000	0.000	0.000
211	A	203	LEU	0	-0.001	0.024	36.078	0.083	0.083	0.000	0.000	0.000	0.000
212	A	204	SER	0	-0.063	-0.021	38.061	-0.088	-0.088	0.000	0.000	0.000	0.000
213	A	205	LYS	1	0.795	0.877	37.117	-8.623	-8.623	0.000	0.000	0.000	0.000
214	A	206	THR	0	-0.066	-0.052	33.201	0.024	0.024	0.000	0.000	0.000	0.000
215	A	207	GLY	0	-0.013	0.009	36.087	0.058	0.058	0.000	0.000	0.000	0.000
216	A	208	TRP	0	-0.037	-0.004	29.559	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	209	SER	0	-0.025	-0.044	37.226	-0.160	-0.160	0.000	0.000	0.000	0.000
218	A	210	GLU	-1	-0.783	-0.898	36.817	8.575	8.575	0.000	0.000	0.000	0.000
219	A	211	ALA	0	0.003	-0.006	35.807	0.242	0.242	0.000	0.000	0.000	0.000
220	A	212	ASP	-1	-0.826	-0.879	34.705	8.819	8.819	0.000	0.000	0.000	0.000
221	A	213	VAL	0	-0.022	0.002	31.278	0.356	0.356	0.000	0.000	0.000	0.000
222	A	214	MET	0	0.007	-0.002	30.942	0.362	0.362	0.000	0.000	0.000	0.000
223	A	215	ALA	0	-0.035	-0.006	31.053	0.230	0.230	0.000	0.000	0.000	0.000
224	A	216	GLN	0	-0.094	-0.065	27.610	0.630	0.630	0.000	0.000	0.000	0.000
225	A	217	ILE	0	-0.050	-0.016	26.229	0.476	0.476	0.000	0.000	0.000	0.000
226	A	218	ASP	-1	-0.878	-0.933	23.572	12.754	12.754	0.000	0.000	0.000	0.000
227	A	219	LEU	0	-0.054	-0.034	27.034	-0.348	-0.348	0.000	0.000	0.000	0.000
228	A	220	ARG	1	0.828	0.908	29.060	-8.397	-8.397	0.000	0.000	0.000	0.000
229	A	221	VAL	0	-0.018	-0.008	30.161	-0.238	-0.238	0.000	0.000	0.000	0.000
230	A	222	THR	0	0.008	0.007	32.691	0.070	0.070	0.000	0.000	0.000	0.000
231	A	223	THR	0	0.010	-0.001	34.713	-0.139	-0.139	0.000	0.000	0.000	0.000
232	A	224	LEU	0	-0.025	-0.023	37.345	-0.094	-0.094	0.000	0.000	0.000	0.000
233	A	225	GLY	0	0.042	0.018	40.453	-0.228	-0.228	0.000	0.000	0.000	0.000
234	A	226	PRO	0	0.025	0.011	42.191	0.062	0.062	0.000	0.000	0.000	0.000
235	A	227	LYS	1	0.907	0.945	44.339	-6.713	-6.713	0.000	0.000	0.000	0.000
236	A	228	GLY	0	-0.012	-0.001	40.962	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	229	VAL	0	-0.011	-0.006	34.966	0.111	0.111	0.000	0.000	0.000	0.000
238	A	230	ASP	-1	-0.827	-0.891	37.850	7.718	7.718	0.000	0.000	0.000	0.000
239	A	231	LEU	0	-0.038	-0.027	32.780	0.273	0.273	0.000	0.000	0.000	0.000
240	A	232	VAL	0	0.002	-0.004	34.134	-0.223	-0.223	0.000	0.000	0.000	0.000
241	A	233	GLU	-1	-0.865	-0.942	31.627	10.080	10.080	0.000	0.000	0.000	0.000
242	A	234	PRO	0	0.019	0.001	29.638	-0.331	-0.331	0.000	0.000	0.000	0.000
243	A	235	ASP	-1	-0.885	-0.919	32.934	8.861	8.861	0.000	0.000	0.000	0.000
244	A	236	GLY	0	-0.048	-0.021	35.361	-0.287	-0.287	0.000	0.000	0.000	0.000
245	A	237	THR	0	-0.071	-0.040	36.170	-0.424	-0.424	0.000	0.000	0.000	0.000
246	A	238	THR	0	-0.032	-0.022	36.710	0.190	0.190	0.000	0.000	0.000	0.000
247	A	239	ILE	0	-0.010	-0.002	35.055	-0.222	-0.222	0.000	0.000	0.000	0.000
248	A	240	HIS	1	0.819	0.903	38.107	-7.472	-7.472	0.000	0.000	0.000	0.000
249	A	241	VAL	0	-0.007	0.002	37.574	-0.140	-0.140	0.000	0.000	0.000	0.000
250	A	242	GLY	0	-0.017	-0.006	40.243	0.003	0.003	0.000	0.000	0.000	0.000
251	A	243	VAL	0	0.049	0.027	41.047	0.178	0.178	0.000	0.000	0.000	0.000
252	A	244	VAL	0	0.023	0.019	39.975	-0.117	-0.117	0.000	0.000	0.000	0.000
253	A	245	PRO	0	-0.043	-0.024	42.602	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	246	GLU	-1	-0.844	-0.904	44.652	6.825	6.825	0.000	0.000	0.000	0.000
255	A	247	THR	0	-0.129	-0.078	45.932	-0.192	-0.192	0.000	0.000	0.000	0.000
256	A	248	SER	0	-0.042	-0.043	46.285	-0.149	-0.149	0.000	0.000	0.000	0.000
257	A	249	GLN	0	-0.067	-0.045	45.739	0.114	0.114	0.000	0.000	0.000	0.000
258	A	250	THR	0	-0.056	-0.012	43.822	-0.151	-0.151	0.000	0.000	0.000	0.000
259	A	251	ASP	-1	-0.769	-0.871	40.742	7.587	7.587	0.000	0.000	0.000	0.000
260	A	252	PRO	0	-0.001	-0.004	40.831	0.148	0.148	0.000	0.000	0.000	0.000
261	A	253	THR	0	-0.067	-0.046	36.428	0.248	0.248	0.000	0.000	0.000	0.000
262	A	254	GLY	0	0.042	0.014	33.976	0.031	0.031	0.000	0.000	0.000	0.000
263	A	255	VAL	0	0.004	0.015	33.891	0.242	0.242	0.000	0.000	0.000	0.000
264	A	256	GLY	0	-0.005	-0.007	33.953	0.119	0.119	0.000	0.000	0.000	0.000
265	A	257	ASP	-1	-0.821	-0.921	29.674	10.262	10.262	0.000	0.000	0.000	0.000
266	A	258	ALA	0	0.030	0.020	29.687	0.364	0.364	0.000	0.000	0.000	0.000
267	A	259	PHE	0	-0.016	-0.004	31.302	0.183	0.183	0.000	0.000	0.000	0.000
268	A	260	ARG	1	0.805	0.875	27.512	-10.174	-10.174	0.000	0.000	0.000	0.000
269	A	261	ALA	0	0.011	0.014	26.477	0.342	0.342	0.000	0.000	0.000	0.000
270	A	262	GLY	0	0.038	0.034	27.187	0.266	0.266	0.000	0.000	0.000	0.000
271	A	263	PHE	0	-0.014	-0.015	27.616	0.097	0.097	0.000	0.000	0.000	0.000
272	A	264	LEU	0	-0.008	-0.020	23.387	0.153	0.153	0.000	0.000	0.000	0.000
273	A	265	THR	0	0.016	-0.004	24.355	0.526	0.526	0.000	0.000	0.000	0.000
274	A	266	GLY	0	0.006	0.000	25.657	0.107	0.107	0.000	0.000	0.000	0.000
275	A	267	ARG	1	0.823	0.903	24.937	-11.749	-11.749	0.000	0.000	0.000	0.000
276	A	268	SER	0	-0.007	-0.024	20.435	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	269	ALA	0	-0.057	-0.014	22.627	0.327	0.327	0.000	0.000	0.000	0.000
278	A	270	GLY	0	-0.021	-0.008	25.217	-0.309	-0.309	0.000	0.000	0.000	0.000
279	A	271	LEU	0	-0.022	0.008	26.371	-0.440	-0.440	0.000	0.000	0.000	0.000
280	A	272	GLY	0	0.025	0.008	28.823	0.295	0.295	0.000	0.000	0.000	0.000
281	A	273	LEU	0	0.033	0.021	29.391	0.000	0.000	0.000	0.000	0.000	0.000
282	A	274	GLU	-1	-0.813	-0.900	32.148	8.121	8.121	0.000	0.000	0.000	0.000
283	A	275	ARG	1	0.787	0.869	33.283	-8.467	-8.467	0.000	0.000	0.000	0.000
284	A	276	SER	0	0.013	0.000	29.695	0.076	0.076	0.000	0.000	0.000	0.000
285	A	277	ALA	0	-0.024	-0.010	31.624	0.028	0.028	0.000	0.000	0.000	0.000
286	A	278	GLN	0	-0.024	-0.010	34.112	-0.024	-0.024	0.000	0.000	0.000	0.000
287	A	279	LEU	0	0.046	0.024	30.217	-0.189	-0.189	0.000	0.000	0.000	0.000
288	A	280	GLY	0	0.028	0.009	32.461	-0.028	-0.028	0.000	0.000	0.000	0.000
289	A	281	SER	0	-0.018	-0.021	33.153	-0.074	-0.074	0.000	0.000	0.000	0.000
290	A	282	LEU	0	-0.025	0.005	36.063	-0.206	-0.206	0.000	0.000	0.000	0.000
291	A	283	VAL	0	0.001	-0.002	31.650	-0.124	-0.124	0.000	0.000	0.000	0.000
292	A	284	ALA	0	-0.017	-0.012	34.918	-0.080	-0.080	0.000	0.000	0.000	0.000
293	A	285	VAL	0	0.004	0.003	36.467	-0.126	-0.126	0.000	0.000	0.000	0.000
294	A	286	LEU	0	-0.011	-0.005	36.125	-0.162	-0.162	0.000	0.000	0.000	0.000
295	A	287	VAL	0	-0.029	-0.014	34.170	-0.061	-0.061	0.000	0.000	0.000	0.000
296	A	288	LEU	0	-0.010	0.010	37.547	-0.124	-0.124	0.000	0.000	0.000	0.000
297	A	289	GLU	-1	-0.727	-0.823	40.803	6.980	6.980	0.000	0.000	0.000	0.000
298	A	290	SER	0	-0.033	-0.018	38.869	-0.143	-0.143	0.000	0.000	0.000	0.000
299	A	291	THR	0	-0.019	-0.006	40.504	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	292	GLY	0	0.012	0.023	37.747	0.060	0.060	0.000	0.000	0.000	0.000
301	A	293	THR	0	-0.020	-0.036	32.407	-0.051	-0.051	0.000	0.000	0.000	0.000
302	A	294	GLN	0	-0.056	-0.046	28.775	0.229	0.229	0.000	0.000	0.000	0.000
303	A	295	GLU	-1	-0.862	-0.925	33.000	8.292	8.292	0.000	0.000	0.000	0.000
304	A	296	TRP	0	0.011	0.029	30.918	-0.230	-0.230	0.000	0.000	0.000	0.000
305	A	297	GLN	0	-0.068	-0.046	35.194	0.281	0.281	0.000	0.000	0.000	0.000
306	A	298	TRP	0	0.031	0.006	33.004	-0.081	-0.081	0.000	0.000	0.000	0.000
307	A	299	ASP	-1	-0.871	-0.941	35.351	7.699	7.699	0.000	0.000	0.000	0.000
308	A	300	TYR	0	-0.045	-0.019	34.292	-0.132	-0.132	0.000	0.000	0.000	0.000
309	A	301	GLU	-1	-0.866	-0.947	37.184	7.572	7.572	0.000	0.000	0.000	0.000
310	A	302	ALA	0	-0.038	-0.020	40.894	-0.125	-0.125	0.000	0.000	0.000	0.000
311	A	303	ALA	0	-0.010	-0.004	37.169	-0.086	-0.086	0.000	0.000	0.000	0.000
312	A	304	ALA	0	0.050	0.024	39.224	-0.021	-0.021	0.000	0.000	0.000	0.000
313	A	305	SER	0	-0.030	-0.004	40.500	-0.132	-0.132	0.000	0.000	0.000	0.000
314	A	306	ARG	1	0.777	0.838	41.811	-7.363	-7.363	0.000	0.000	0.000	0.000
315	A	307	LEU	0	-0.012	-0.006	36.656	-0.047	-0.047	0.000	0.000	0.000	0.000
316	A	308	ALA	0	0.001	0.009	41.220	-0.040	-0.040	0.000	0.000	0.000	0.000
317	A	309	GLY	0	-0.055	-0.023	44.134	-0.121	-0.121	0.000	0.000	0.000	0.000
318	A	310	ALA	0	-0.064	-0.024	42.777	-0.123	-0.123	0.000	0.000	0.000	0.000
319	A	311	TYR	0	-0.053	-0.061	39.284	0.035	0.035	0.000	0.000	0.000	0.000
320	A	312	GLY	0	0.000	0.019	43.475	0.015	0.015	0.000	0.000	0.000	0.000
321	A	313	GLU	-1	-0.890	-0.979	43.301	7.057	7.057	0.000	0.000	0.000	0.000
322	A	314	HIS	0	-0.118	-0.055	39.822	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	315	ALA	0	0.055	0.025	39.327	0.182	0.182	0.000	0.000	0.000	0.000
324	A	316	ALA	0	0.028	0.016	38.178	0.254	0.254	0.000	0.000	0.000	0.000
325	A	317	ALA	0	-0.018	-0.011	38.150	0.189	0.189	0.000	0.000	0.000	0.000
326	A	318	GLU	-1	-0.823	-0.900	35.567	8.602	8.602	0.000	0.000	0.000	0.000
327	A	319	ILE	0	-0.035	-0.015	33.444	0.311	0.311	0.000	0.000	0.000	0.000
328	A	320	VAL	0	0.008	-0.005	33.176	0.272	0.272	0.000	0.000	0.000	0.000
329	A	321	ALA	0	-0.040	-0.002	33.865	0.107	0.107	0.000	0.000	0.000	0.000
330	A	322	VAL	0	-0.049	-0.019	28.505	0.164	0.164	0.000	0.000	0.000	0.000
331	A	323	LEU	0	-0.013	0.003	28.899	0.307	0.307	0.000	0.000	0.000	0.000
332	A	324	ALA	0	0.003	0.007	30.240	-0.167	-0.167	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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