FMO DATABASE

FMODB ID: 2N84R

Calculation Name: 3BQW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BQW

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	347
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5376228.022067
FMO2-HF: Nuclear repulsion	5237434.119003
FMO2-HF: Total energy	-138793.903064
FMO2-MP2: Total energy	-139194.126109

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:5:ALA)

Summations of interaction energy for fragment #1(A:5:ALA)

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.
-5.038	-1.612	1.686	-1.693	-3.419	-0.004

Interaction energy analysis for fragmet #1(A:5:ALA)

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 : -0.018

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	7	ALA	0	0.003	0.010	3.829	-0.319	1.002	-0.018	-0.607	-0.696	0.002
4	A	8	LEU	0	-0.021	-0.016	6.086	0.376	0.376	0.000	0.000	0.000	0.000
5	A	9	ASN	0	0.050	0.014	8.836	-0.081	-0.081	0.000	0.000	0.000	0.000
6	A	10	THR	0	0.068	0.006	12.200	0.029	0.029	0.000	0.000	0.000	0.000
7	A	11	ASN	0	0.016	0.015	15.061	0.001	0.001	0.000	0.000	0.000	0.000
8	A	12	GLN	0	-0.015	0.000	10.386	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.003	0.003	10.825	0.025	0.025	0.000	0.000	0.000	0.000
10	A	14	PHE	0	0.035	-0.006	14.519	0.007	0.007	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.029	-0.001	16.652	0.007	0.007	0.000	0.000	0.000	0.000
12	A	16	TYR	0	-0.011	-0.001	15.784	0.007	0.007	0.000	0.000	0.000	0.000
13	A	17	LEU	0	0.002	-0.008	17.829	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	18	ASN	0	-0.020	-0.013	19.841	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.809	0.876	18.756	-0.094	-0.094	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.039	0.022	22.613	0.008	0.008	0.000	0.000	0.000	0.000
17	A	21	ASP	-1	-0.841	-0.887	23.645	0.068	0.068	0.000	0.000	0.000	0.000
18	A	22	ILE	0	0.001	0.015	20.018	0.003	0.003	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.035	0.016	24.190	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.784	-0.898	22.698	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.012	-0.002	18.738	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.877	0.944	25.025	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	27	PHE	0	0.004	0.006	28.465	0.001	0.001	0.000	0.000	0.000	0.000
24	A	28	SER	0	0.037	0.019	29.116	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	29	PRO	0	0.030	0.021	30.480	0.004	0.004	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.061	0.029	33.591	0.001	0.001	0.000	0.000	0.000	0.000
27	A	31	PHE	0	0.066	0.022	37.358	0.002	0.002	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.017	-0.031	32.959	0.000	0.000	0.000	0.000	0.000	0.000
29	A	33	THR	0	-0.079	-0.040	35.150	0.002	0.002	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.058	-0.028	37.076	0.003	0.003	0.000	0.000	0.000	0.000
31	A	35	PHE	0	-0.002	-0.016	40.117	0.002	0.002	0.000	0.000	0.000	0.000
32	A	36	PHE	0	-0.059	-0.007	37.162	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	37	PRO	0	-0.003	0.015	36.391	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	38	ASN	0	-0.047	-0.019	35.751	0.003	0.003	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.003	-0.014	31.254	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.061	0.045	34.271	0.003	0.003	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.011	-0.006	29.329	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.062	0.036	32.129	0.003	0.003	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.008	-0.003	31.262	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.012	-0.012	32.482	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	45	GLN	0	0.017	-0.007	30.596	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.030	-0.024	32.283	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	47	ILE	0	0.017	0.028	33.532	0.002	0.002	0.000	0.000	0.000	0.000
44	A	48	MET	0	-0.016	0.002	36.731	0.000	0.000	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.022	0.018	39.936	0.002	0.002	0.000	0.000	0.000	0.000
46	A	50	ASP	-1	-0.809	-0.896	42.010	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.105	-0.060	40.658	0.002	0.002	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.055	-0.018	38.943	0.001	0.001	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.880	-0.948	41.644	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.075	-0.027	42.395	0.002	0.002	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.915	-0.963	45.119	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-1.016	-1.008	45.816	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	57	VAL	0	-0.029	-0.006	42.459	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.064	-0.033	44.684	0.000	0.000	0.000	0.000	0.000	0.000
55	A	59	MET	0	-0.019	-0.016	44.188	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.064	-0.049	45.369	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.015	0.014	43.565	0.001	0.001	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.010	0.019	45.632	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	63	CYS	0	-0.034	-0.008	42.852	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	64	SER	0	0.048	0.009	44.187	0.002	0.002	0.000	0.000	0.000	0.000
61	A	65	PRO	0	0.014	0.028	42.764	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	66	MET	0	-0.029	-0.014	41.422	0.002	0.002	0.000	0.000	0.000	0.000
63	A	67	VAL	0	0.011	0.011	42.765	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.013	0.009	41.606	0.002	0.002	0.000	0.000	0.000	0.000
65	A	69	SER	0	-0.010	-0.019	41.733	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	70	GLN	0	-0.017	0.008	43.387	0.002	0.002	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.014	0.009	44.557	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	72	GLN	0	-0.034	-0.028	46.582	0.002	0.002	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.858	0.888	47.850	0.039	0.039	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.899	-0.937	50.376	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.860	0.923	48.554	0.049	0.049	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.022	0.019	47.735	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	77	TYR	0	-0.062	-0.030	44.578	0.001	0.001	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.837	-0.922	47.490	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	79	THR	0	-0.041	-0.020	43.464	0.001	0.001	0.000	0.000	0.000	0.000
76	A	80	SER	0	0.045	-0.003	44.395	0.000	0.000	0.000	0.000	0.000	0.000
77	A	81	THR	0	-0.060	-0.021	39.647	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	82	ILE	0	0.035	0.015	37.477	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.912	0.973	31.028	0.089	0.089	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.044	0.039	31.576	0.000	0.000	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.055	0.022	31.251	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	86	TYR	0	-0.078	-0.050	22.880	0.005	0.005	0.000	0.000	0.000	0.000
83	A	87	MET	0	-0.003	0.003	24.455	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.848	0.905	19.992	0.205	0.205	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.010	0.028	19.708	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.914	0.954	13.692	0.469	0.469	0.000	0.000	0.000	0.000
87	A	91	HIS	0	-0.017	0.007	14.114	0.023	0.023	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.862	-0.927	10.523	-0.548	-0.548	0.000	0.000	0.000	0.000
89	A	93	ILE	0	-0.112	-0.058	6.606	0.135	0.135	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.711	-0.817	7.757	-0.436	-0.436	0.000	0.000	0.000	0.000
91	A	95	PRO	0	0.011	-0.013	5.665	0.131	0.131	0.000	0.000	0.000	0.000
92	A	96	THR	0	-0.054	-0.047	8.498	0.111	0.111	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.876	0.940	11.590	0.264	0.264	0.000	0.000	0.000	0.000
94	A	98	THR	0	0.015	-0.003	13.577	0.034	0.034	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.037	-0.010	11.430	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	100	MET	0	-0.009	0.002	16.041	0.014	0.014	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.930	0.962	19.023	-0.096	-0.096	0.000	0.000	0.000	0.000
98	A	102	MET	0	0.011	0.010	20.538	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.012	-0.006	23.470	0.007	0.007	0.000	0.000	0.000	0.000
100	A	104	GLY	0	-0.047	-0.017	25.925	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.651	-0.836	19.205	0.127	0.127	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.884	-0.910	20.150	0.165	0.165	0.000	0.000	0.000	0.000
103	A	107	PRO	0	-0.055	-0.055	19.576	0.024	0.024	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.017	0.010	18.404	0.010	0.010	0.000	0.000	0.000	0.000
105	A	109	GLN	0	0.010	0.005	14.533	0.025	0.025	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.040	-0.017	13.458	0.065	0.065	0.000	0.000	0.000	0.000
107	A	111	ASN	0	0.009	0.009	13.392	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.806	-0.907	8.718	1.205	1.205	0.000	0.000	0.000	0.000
109	A	113	PRO	0	0.024	-0.002	5.928	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	114	THR	0	-0.017	-0.001	5.441	0.310	0.310	0.000	0.000	0.000	0.000
111	A	115	TYR	0	0.006	-0.003	6.437	-0.290	-0.290	0.000	0.000	0.000	0.000
112	A	116	ARG	1	0.838	0.914	8.551	-0.266	-0.266	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.809	0.866	2.765	-1.504	-0.197	1.057	-0.648	-1.716	-0.003
114	A	118	MET	0	0.005	0.011	7.118	-0.198	-0.198	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.802	0.887	9.644	-0.239	-0.239	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.019	0.005	8.949	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	121	ILE	0	0.017	0.011	6.240	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	122	THR	0	-0.012	-0.029	10.673	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	123	GLY	0	-0.025	-0.009	13.913	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	124	ASN	0	-0.010	-0.010	12.127	0.009	0.009	0.000	0.000	0.000	0.000
121	A	125	MET	0	-0.014	0.005	13.786	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	126	ARG	1	0.863	0.927	16.225	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.917	0.966	16.278	0.113	0.113	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.024	-0.030	14.861	0.007	0.007	0.000	0.000	0.000	0.000
125	A	129	ILE	0	0.021	0.017	19.914	0.002	0.002	0.000	0.000	0.000	0.000
126	A	130	ASN	0	0.009	0.002	22.326	0.008	0.008	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.002	0.006	22.984	0.003	0.003	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.017	-0.013	21.942	0.002	0.002	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.808	0.876	25.748	0.035	0.035	0.000	0.000	0.000	0.000
130	A	134	ALA	0	0.009	0.018	27.759	0.005	0.005	0.000	0.000	0.000	0.000
131	A	135	ARG	1	0.879	0.933	28.639	0.092	0.092	0.000	0.000	0.000	0.000
132	A	136	VAL	0	0.034	0.011	29.807	0.003	0.003	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.692	-0.808	32.022	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	138	TRP	0	-0.021	-0.013	33.377	0.002	0.002	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.038	-0.008	33.033	0.002	0.002	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.038	0.025	36.059	0.003	0.003	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.011	-0.009	37.912	0.003	0.003	0.000	0.000	0.000	0.000
138	A	142	ASN	0	0.007	0.023	37.960	0.004	0.004	0.000	0.000	0.000	0.000
139	A	143	ALA	0	0.001	0.019	40.437	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	VAL	0	-0.022	-0.011	42.268	0.002	0.002	0.000	0.000	0.000	0.000
141	A	145	THR	0	-0.059	-0.051	43.130	0.001	0.001	0.000	0.000	0.000	0.000
142	A	146	THR	0	-0.031	-0.026	43.821	0.000	0.000	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.014	0.015	45.614	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	LYS	1	0.827	0.908	43.672	0.039	0.039	0.000	0.000	0.000	0.000
145	A	149	ASN	0	-0.049	-0.030	38.112	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	150	ILE	0	0.009	0.007	37.316	0.000	0.000	0.000	0.000	0.000	0.000
147	A	151	ILE	0	-0.010	0.005	34.324	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	152	GLU	-1	-0.764	-0.884	32.335	-0.088	-0.088	0.000	0.000	0.000	0.000
149	A	153	GLY	0	-0.002	-0.011	29.386	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.864	-0.914	24.231	-0.178	-0.178	0.000	0.000	0.000	0.000
151	A	155	GLY	0	-0.011	-0.008	28.154	0.005	0.005	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.066	-0.017	30.737	0.006	0.006	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.925	-0.960	33.776	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.805	0.876	35.966	0.078	0.078	0.000	0.000	0.000	0.000
155	A	159	TYR	0	-0.033	-0.032	36.679	0.004	0.004	0.000	0.000	0.000	0.000
156	A	160	GLU	-1	-0.742	-0.861	39.370	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	161	ILE	0	0.026	0.013	38.396	0.001	0.001	0.000	0.000	0.000	0.000
158	A	162	ASP	-1	-0.790	-0.895	42.380	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	163	TRP	0	0.024	-0.011	40.173	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.800	0.924	46.520	0.036	0.036	0.000	0.000	0.000	0.000
161	A	165	ILE	0	-0.008	0.007	48.232	0.002	0.002	0.000	0.000	0.000	0.000
162	A	166	PRO	0	-0.023	-0.021	50.570	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.874	-0.943	53.621	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.811	0.911	55.257	0.018	0.018	0.000	0.000	0.000	0.000
165	A	169	ASN	0	-0.052	-0.040	52.349	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	ILE	0	0.000	0.014	49.521	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	ILE	0	-0.014	-0.001	52.778	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.858	-0.944	52.628	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	173	GLN	0	0.035	-0.012	55.724	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	ALA	0	-0.057	-0.030	57.328	0.001	0.001	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.876	-0.909	58.676	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	176	GLY	0	-0.063	-0.044	61.074	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.794	0.900	62.726	0.012	0.012	0.000	0.000	0.000	0.000
174	A	178	LYS	1	0.888	0.933	59.093	0.018	0.018	0.000	0.000	0.000	0.000
175	A	179	TRP	0	0.005	-0.026	54.254	0.001	0.001	0.000	0.000	0.000	0.000
176	A	180	SER	0	-0.033	-0.032	57.919	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.808	-0.885	59.632	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	182	GLN	0	-0.067	-0.024	62.546	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	ASP	-1	-0.772	-0.860	64.062	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.801	0.898	59.577	0.013	0.013	0.000	0.000	0.000	0.000
181	A	185	GLU	-1	-0.801	-0.890	63.669	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.072	-0.073	66.470	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	HIS	0	-0.054	-0.026	62.228	0.001	0.001	0.000	0.000	0.000	0.000
184	A	188	TYR	0	0.039	0.003	63.928	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	PRO	0	-0.010	-0.001	58.767	0.000	0.000	0.000	0.000	0.000	0.000
186	A	190	ILE	0	0.043	0.010	59.574	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	191	TYR	0	0.052	0.021	60.643	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.758	-0.841	59.877	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.015	-0.016	55.460	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.929	-0.963	57.761	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	195	LEU	0	-0.015	0.001	60.226	0.000	0.000	0.000	0.000	0.000	0.000
192	A	196	TYR	0	-0.028	-0.020	55.743	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.031	0.005	55.832	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.863	-0.917	56.866	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	199	GLN	0	-0.055	-0.023	56.515	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.025	0.009	53.865	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	GLY	0	-0.019	0.006	55.257	0.000	0.000	0.000	0.000	0.000	0.000
198	A	202	CYS	0	-0.112	-0.056	54.191	0.001	0.001	0.000	0.000	0.000	0.000
199	A	203	PRO	0	0.081	0.036	55.532	0.000	0.000	0.000	0.000	0.000	0.000
200	A	204	ALA	0	0.019	0.029	52.500	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	205	ASN	0	0.067	0.029	49.595	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.048	-0.020	45.732	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	MET	0	0.034	0.018	49.153	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.036	-0.010	42.669	0.001	0.001	0.000	0.000	0.000	0.000
205	A	209	MET	0	-0.036	-0.002	45.885	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	210	GLY	0	0.107	0.065	44.259	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	ALA	0	0.004	-0.022	44.085	0.002	0.002	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.769	-0.839	46.038	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	213	VAL	0	0.051	0.023	48.815	0.002	0.002	0.000	0.000	0.000	0.000
210	A	214	TRP	0	-0.001	-0.001	47.920	0.002	0.002	0.000	0.000	0.000	0.000
211	A	215	ARG	1	0.749	0.827	50.014	0.018	0.018	0.000	0.000	0.000	0.000
212	A	216	THR	0	-0.013	-0.008	51.717	0.001	0.001	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.030	0.040	52.891	0.001	0.001	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.953	0.983	50.181	0.012	0.012	0.000	0.000	0.000	0.000
215	A	219	SER	0	-0.122	-0.073	55.280	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	PHE	0	0.031	0.026	57.918	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.813	0.890	60.253	0.006	0.006	0.000	0.000	0.000	0.000
218	A	222	LYS	1	0.831	0.908	62.691	0.006	0.006	0.000	0.000	0.000	0.000
219	A	223	PHE	0	0.016	0.015	53.880	0.000	0.000	0.000	0.000	0.000	0.000
220	A	224	ARG	1	0.856	0.906	57.929	0.008	0.008	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.835	-0.908	59.434	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	226	LEU	0	-0.010	0.002	60.430	0.001	0.001	0.000	0.000	0.000	0.000
223	A	227	TYR	0	-0.141	-0.080	51.051	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.785	-0.858	55.938	0.001	0.001	0.000	0.000	0.000	0.000
225	A	229	LEU	0	-0.054	-0.036	50.498	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	SER	0	-0.068	-0.038	51.526	0.001	0.001	0.000	0.000	0.000	0.000
227	A	231	ARG	1	0.859	0.914	45.773	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	232	GLY	0	0.021	-0.001	47.716	0.001	0.001	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.119	-0.063	44.526	0.001	0.001	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.877	-0.913	45.944	0.006	0.006	0.000	0.000	0.000	0.000
231	A	235	SER	0	0.005	-0.008	47.384	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	236	ALA	0	0.032	0.003	44.215	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	ALA	0	0.029	0.018	43.159	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.768	-0.880	43.237	0.002	0.002	0.000	0.000	0.000	0.000
235	A	239	LEU	0	-0.018	-0.020	41.324	0.001	0.001	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.033	-0.007	38.965	0.001	0.001	0.000	0.000	0.000	0.000
237	A	241	CYS	0	-0.041	-0.011	38.092	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	242	LYS	1	0.866	0.937	38.454	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	243	ASN	0	-0.033	-0.019	33.236	0.005	0.005	0.000	0.000	0.000	0.000
240	A	244	LEU	0	0.000	0.011	33.129	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	245	GLY	0	0.017	0.003	35.303	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	246	GLU	-1	-0.960	-0.965	30.386	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	247	VAL	0	-0.042	-0.025	33.672	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	248	VAL	0	0.011	0.012	36.440	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	249	SER	0	-0.024	-0.002	39.433	0.003	0.003	0.000	0.000	0.000	0.000
246	A	250	PHE	0	0.068	0.029	42.523	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.850	0.914	44.952	0.010	0.010	0.000	0.000	0.000	0.000
248	A	252	GLY	0	0.062	0.046	48.422	0.001	0.001	0.000	0.000	0.000	0.000
249	A	253	TYR	0	0.025	0.007	49.033	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.017	-0.009	53.314	0.000	0.000	0.000	0.000	0.000	0.000
251	A	255	GLY	0	0.030	0.017	56.236	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	256	ASP	-1	-0.920	-0.960	55.433	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	257	LEU	0	-0.018	0.004	52.449	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	258	ALA	0	0.001	-0.009	48.254	0.001	0.001	0.000	0.000	0.000	0.000
255	A	259	LEU	0	-0.027	-0.004	49.216	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	260	ILE	0	0.026	0.004	42.590	0.001	0.001	0.000	0.000	0.000	0.000
257	A	261	VAL	0	-0.051	-0.019	43.897	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	262	TYR	0	-0.062	-0.073	36.819	0.001	0.001	0.000	0.000	0.000	0.000
259	A	263	SER	0	-0.009	-0.018	39.312	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	264	GLY	0	0.017	0.016	35.466	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	265	LYS	1	0.840	0.903	34.101	0.036	0.036	0.000	0.000	0.000	0.000
262	A	266	TYR	0	-0.013	0.001	30.839	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	267	THR	0	-0.001	0.009	28.299	0.003	0.003	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.826	-0.929	29.539	-0.079	-0.079	0.000	0.000	0.000	0.000
265	A	269	SER	0	-0.016	-0.018	28.543	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	270	ASP	-1	-0.922	-0.958	28.990	-0.093	-0.093	0.000	0.000	0.000	0.000
267	A	271	GLY	0	-0.051	-0.019	29.117	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	272	THR	0	-0.039	-0.030	29.919	0.007	0.007	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.912	-0.944	32.537	-0.047	-0.047	0.000	0.000	0.000	0.000
270	A	274	LYS	1	0.903	0.964	34.152	0.062	0.062	0.000	0.000	0.000	0.000
271	A	275	TYR	0	0.015	0.000	35.638	0.001	0.001	0.000	0.000	0.000	0.000
272	A	276	PHE	0	-0.043	-0.014	31.729	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	277	LEU	0	0.009	0.013	37.777	0.000	0.000	0.000	0.000	0.000	0.000
274	A	278	GLU	-1	-0.868	-0.939	41.439	-0.038	-0.038	0.000	0.000	0.000	0.000
275	A	279	PRO	0	0.009	-0.007	43.073	0.003	0.003	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.865	-0.924	45.270	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	281	LEU	0	0.052	0.041	44.894	0.001	0.001	0.000	0.000	0.000	0.000
278	A	282	LEU	0	-0.046	-0.028	47.275	0.001	0.001	0.000	0.000	0.000	0.000
279	A	283	VAL	0	0.003	0.000	45.018	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	284	LEU	0	-0.016	-0.004	48.132	0.002	0.002	0.000	0.000	0.000	0.000
281	A	285	GLY	0	0.078	0.029	48.019	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	286	ASN	0	0.019	-0.005	48.522	0.002	0.002	0.000	0.000	0.000	0.000
283	A	287	THR	0	-0.007	-0.023	45.123	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.069	-0.043	45.470	0.001	0.001	0.000	0.000	0.000	0.000
285	A	289	ASN	0	-0.031	-0.009	46.961	0.001	0.001	0.000	0.000	0.000	0.000
286	A	290	LYS	1	0.906	0.959	42.056	0.007	0.007	0.000	0.000	0.000	0.000
287	A	291	GLY	0	0.084	0.058	41.685	0.001	0.001	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.035	-0.031	36.857	0.002	0.002	0.000	0.000	0.000	0.000
289	A	293	VAL	0	0.003	0.003	31.762	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	294	ALA	0	0.004	0.007	34.074	0.002	0.002	0.000	0.000	0.000	0.000
291	A	295	TYR	0	0.002	-0.019	27.719	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	296	GLY	0	0.019	0.010	30.921	0.004	0.004	0.000	0.000	0.000	0.000
293	A	297	ALA	0	-0.037	-0.021	28.944	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	298	ILE	0	-0.063	-0.042	22.194	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	299	MET	0	0.023	-0.010	24.921	0.007	0.007	0.000	0.000	0.000	0.000
296	A	300	ASP	-1	-0.814	-0.885	18.971	-0.257	-0.257	0.000	0.000	0.000	0.000
297	A	301	GLN	0	0.043	0.020	21.077	0.006	0.006	0.000	0.000	0.000	0.000
298	A	302	GLU	-1	-0.792	-0.854	16.487	-0.197	-0.197	0.000	0.000	0.000	0.000
299	A	303	ALA	0	0.016	0.021	19.786	0.022	0.022	0.000	0.000	0.000	0.000
300	A	304	VAL	0	-0.021	-0.026	21.756	0.019	0.019	0.000	0.000	0.000	0.000
301	A	305	ARG	1	0.772	0.850	18.764	0.176	0.176	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.101	-0.065	19.683	0.017	0.017	0.000	0.000	0.000	0.000
303	A	307	GLY	0	0.009	0.020	23.105	0.013	0.013	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.007	-0.005	22.273	0.010	0.010	0.000	0.000	0.000	0.000
305	A	309	THR	0	0.008	0.003	24.137	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	310	GLN	0	-0.010	0.007	26.257	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	311	ASN	0	-0.031	-0.038	23.593	0.014	0.014	0.000	0.000	0.000	0.000
308	A	312	MET	0	-0.002	0.031	26.061	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	313	PHE	0	0.019	0.003	21.448	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	314	TYR	0	0.045	0.017	18.025	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	315	PRO	0	-0.011	0.015	15.098	-0.022	-0.022	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.852	0.910	13.616	0.312	0.312	0.000	0.000	0.000	0.000
313	A	317	ASN	0	-0.021	-0.041	6.490	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	318	TRP	0	-0.090	-0.057	8.238	0.035	0.035	0.000	0.000	0.000	0.000
315	A	319	ILE	0	0.011	-0.001	2.627	-0.490	-0.108	0.641	-0.265	-0.758	-0.002
316	A	320	GLU	-1	-0.880	-0.921	6.862	-0.562	-0.562	0.000	0.000	0.000	0.000
317	A	321	ASP	-1	-0.905	-0.958	8.388	-1.438	-1.438	0.000	0.000	0.000	0.000
318	A	322	GLY	0	-0.010	-0.019	10.238	0.158	0.158	0.000	0.000	0.000	0.000
319	A	323	ASP	-1	-0.952	-0.972	10.961	-0.557	-0.557	0.000	0.000	0.000	0.000
320	A	324	PRO	0	-0.079	-0.014	10.190	-0.032	-0.032	0.000	0.000	0.000	0.000
321	A	325	ALA	0	0.042	0.016	6.145	0.029	0.029	0.000	0.000	0.000	0.000
322	A	326	ILE	0	-0.018	-0.005	7.196	-0.069	-0.069	0.000	0.000	0.000	0.000
323	A	327	GLU	-1	-0.739	-0.817	3.749	-1.719	-1.303	0.006	-0.173	-0.249	-0.001
324	A	328	TYR	0	0.019	-0.003	7.151	0.298	0.298	0.000	0.000	0.000	0.000
325	A	329	VAL	0	0.008	0.007	9.383	-0.055	-0.055	0.000	0.000	0.000	0.000
326	A	330	GLN	0	0.007	0.000	11.651	0.005	0.005	0.000	0.000	0.000	0.000
327	A	331	THR	0	-0.015	-0.014	15.255	0.010	0.010	0.000	0.000	0.000	0.000
328	A	332	HIS	0	-0.012	0.003	18.143	0.027	0.027	0.000	0.000	0.000	0.000
329	A	333	SER	0	0.026	-0.019	21.290	0.015	0.015	0.000	0.000	0.000	0.000
330	A	334	ALA	0	0.000	0.010	24.790	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	335	PRO	0	-0.001	0.014	27.665	0.006	0.006	0.000	0.000	0.000	0.000
332	A	336	GLN	0	-0.002	-0.028	30.662	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	337	PRO	0	-0.021	0.000	34.192	0.003	0.003	0.000	0.000	0.000	0.000
334	A	338	VAL	0	0.012	0.016	36.767	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	339	PRO	0	0.010	0.022	40.005	0.002	0.002	0.000	0.000	0.000	0.000
336	A	340	ALA	0	0.094	0.043	42.937	0.000	0.000	0.000	0.000	0.000	0.000
337	A	341	ASP	-1	-0.759	-0.862	45.483	-0.020	-0.020	0.000	0.000	0.000	0.000
338	A	342	ILE	0	-0.001	0.002	44.892	0.001	0.001	0.000	0.000	0.000	0.000
339	A	343	ARG	1	0.852	0.884	48.139	0.019	0.019	0.000	0.000	0.000	0.000
340	A	344	LYS	1	0.848	0.942	49.900	0.017	0.017	0.000	0.000	0.000	0.000
341	A	345	PHE	0	-0.013	-0.001	44.815	0.001	0.001	0.000	0.000	0.000	0.000
342	A	346	VAL	0	0.011	0.019	49.604	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	347	THR	0	-0.003	-0.002	47.533	0.000	0.000	0.000	0.000	0.000	0.000
344	A	348	VAL	0	-0.025	-0.008	50.184	0.000	0.000	0.000	0.000	0.000	0.000
345	A	349	LYS	1	0.892	0.951	48.953	0.029	0.029	0.000	0.000	0.000	0.000
346	A	350	ILE	0	-0.051	-0.027	51.859	0.001	0.001	0.000	0.000	0.000	0.000
347	A	351	ALA	0	0.008	0.011	53.508	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:ALA)