FMO DATABASE

FMODB ID: G6G51

Calculation Name: 4QLO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QLO

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	327
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5301787.453809
FMO2-HF: Nuclear repulsion	5172002.107013
FMO2-HF: Total energy	-129785.346795
FMO2-MP2: Total energy	-130171.487869

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-14.219	-12.87	13.631	-6.204	-8.776	-0.042

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.050

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	THR	0	-0.017	-0.006	3.723	-0.424	1.745	-0.035	-0.939	-1.195	-0.001
4	A	6	VAL	0	0.015	0.013	5.838	-0.058	-0.058	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.877	-0.935	9.562	-0.306	-0.306	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.093	-0.053	11.784	-0.082	-0.082	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.006	0.024	13.266	0.088	0.088	0.000	0.000	0.000	0.000
8	A	10	ASN	0	-0.021	-0.022	16.198	0.040	0.040	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.007	-0.007	17.655	0.003	0.003	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.007	0.016	21.441	0.010	0.010	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.870	-0.930	25.126	-0.251	-0.251	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.054	-0.029	26.123	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	15	ILE	0	0.010	0.010	28.155	0.017	0.017	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.017	0.000	30.273	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.779	-0.916	31.961	-0.276	-0.276	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.136	-0.057	34.530	0.011	0.011	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.002	0.007	35.821	0.014	0.014	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.833	-0.911	34.369	-0.201	-0.201	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.031	0.003	31.730	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.040	-0.001	26.613	0.002	0.002	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.867	-0.938	28.638	-0.213	-0.213	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.050	-0.048	24.409	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.015	0.005	21.812	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.937	0.968	20.081	0.300	0.300	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.005	0.010	17.098	0.014	0.014	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.940	0.984	13.764	0.593	0.593	0.000	0.000	0.000	0.000
27	A	29	TYR	0	0.009	-0.012	8.755	0.108	0.108	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.718	-0.847	8.419	-1.794	-1.794	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.008	-0.004	3.713	1.291	1.640	0.000	-0.034	-0.315	0.000
30	A	32	VAL	0	0.032	0.007	3.990	-1.005	-0.753	-0.001	-0.089	-0.162	0.000
31	A	33	GLY	0	0.020	0.037	2.526	3.022	4.167	0.106	-0.440	-0.811	-0.001
32	A	34	TYR	0	-0.057	-0.033	1.844	-16.050	-18.788	13.559	-4.682	-6.139	-0.040
33	A	35	HIS	0	0.047	0.008	3.939	1.555	1.727	0.002	-0.020	-0.154	0.000
34	A	36	GLY	0	0.019	0.006	6.266	0.357	0.357	0.000	0.000	0.000	0.000
35	A	37	GLN	0	-0.021	0.018	6.202	-0.877	-0.877	0.000	0.000	0.000	0.000
36	A	38	PRO	0	0.006	-0.006	9.571	0.004	0.004	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.026	0.029	10.342	-0.238	-0.238	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.013	-0.016	11.510	0.404	0.404	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.011	0.011	12.466	-0.259	-0.259	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.015	0.003	13.894	0.193	0.193	0.000	0.000	0.000	0.000
41	A	43	CYS	0	-0.051	-0.001	16.412	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	44	HIS	0	-0.002	0.009	18.544	0.046	0.046	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.020	-0.010	20.324	0.043	0.043	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.002	-0.004	23.770	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.005	-0.018	25.076	0.017	0.017	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.007	0.008	21.437	0.021	0.021	0.000	0.000	0.000	0.000
47	A	49	ASN	0	0.031	0.030	17.598	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.048	-0.003	12.638	0.009	0.009	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.028	0.006	12.628	-0.233	-0.233	0.000	0.000	0.000	0.000
50	A	52	THR	0	0.002	0.002	12.196	0.203	0.203	0.000	0.000	0.000	0.000
51	A	53	TYR	0	-0.016	-0.012	7.367	0.223	0.223	0.000	0.000	0.000	0.000
52	A	54	GLY	0	-0.001	-0.013	10.774	0.287	0.287	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.065	-0.025	9.516	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.919	-0.963	9.862	0.576	0.576	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.870	-0.951	12.432	0.216	0.216	0.000	0.000	0.000	0.000
56	A	58	TYR	0	-0.111	-0.069	14.008	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.004	0.029	13.914	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.050	0.019	13.691	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	61	TRP	0	-0.063	-0.050	14.728	0.108	0.108	0.000	0.000	0.000	0.000
60	A	62	TRP	0	0.007	-0.024	14.298	0.071	0.071	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.876	0.962	9.950	0.160	0.160	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.901	-0.949	14.051	-0.273	-0.273	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.047	-0.018	16.602	0.025	0.025	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.047	-0.029	10.199	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.838	-0.921	12.446	-0.288	-0.288	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.070	-0.032	14.205	0.064	0.064	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.025	-0.008	15.130	0.030	0.030	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.062	-0.036	16.182	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.007	-0.013	12.963	0.004	0.004	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.014	0.023	12.607	-0.096	-0.096	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.068	0.001	5.778	-0.163	-0.163	0.000	0.000	0.000	0.000
72	A	74	HIS	0	-0.029	-0.013	7.816	-0.527	-0.527	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.940	-0.956	9.573	-0.987	-0.987	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.086	-0.051	9.700	0.116	0.116	0.000	0.000	0.000	0.000
75	A	77	GLN	0	0.004	0.023	5.873	-0.965	-0.965	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.007	-0.012	7.349	1.041	1.041	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.009	-0.003	8.528	-0.661	-0.661	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.035	-0.009	10.980	0.290	0.290	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.016	0.004	13.227	-0.080	-0.080	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.785	-0.887	15.817	-0.555	-0.555	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.030	0.035	18.290	0.030	0.030	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.048	0.016	21.517	0.027	0.027	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.004	-0.018	23.745	0.013	0.013	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.061	-0.040	21.624	0.055	0.055	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.003	-0.009	23.839	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.034	-0.018	19.378	0.029	0.029	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.020	-0.006	18.633	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.029	-0.054	19.274	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.019	-0.003	20.566	0.050	0.050	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.063	0.020	24.032	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	93	PRO	0	0.005	0.001	26.609	0.016	0.016	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.003	0.024	25.161	0.020	0.020	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.091	-0.041	22.553	0.038	0.038	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.914	-0.978	26.834	-0.233	-0.233	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.019	-0.009	29.058	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	HIS	0	-0.058	-0.030	31.956	0.011	0.011	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.011	0.008	26.661	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.003	0.000	30.307	0.014	0.014	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.895	0.934	33.380	0.175	0.175	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.872	0.938	35.653	0.193	0.193	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.028	0.042	27.749	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.026	-0.025	31.359	0.003	0.003	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.007	-0.020	26.842	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.808	0.895	27.697	0.279	0.279	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.720	-0.860	28.035	-0.348	-0.348	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.018	-0.010	23.331	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.015	-0.005	23.347	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.983	1.000	23.181	0.355	0.355	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.024	-0.015	22.537	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	112	ASN	0	0.049	0.011	19.135	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.879	-0.912	18.652	-0.639	-0.639	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.849	0.909	19.719	0.410	0.410	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.032	0.012	17.228	0.004	0.004	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.067	-0.040	14.979	-0.130	-0.130	0.000	0.000	0.000	0.000
115	A	117	GLN	0	0.030	0.000	15.298	-0.053	-0.053	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.071	-0.013	16.015	0.029	0.029	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.037	-0.008	10.165	0.012	0.012	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.039	0.031	12.939	0.010	0.010	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.115	-0.055	7.824	0.178	0.178	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.850	-0.933	14.588	-0.608	-0.608	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.832	0.915	16.444	0.755	0.755	0.000	0.000	0.000	0.000
122	A	124	ILE	0	0.032	0.023	15.585	-0.164	-0.164	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.016	-0.006	15.319	0.124	0.124	0.000	0.000	0.000	0.000
124	A	126	ILE	0	0.001	-0.005	15.576	0.155	0.155	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.032	0.033	16.635	-0.130	-0.130	0.000	0.000	0.000	0.000
126	A	128	ILE	0	-0.013	-0.010	17.137	0.110	0.110	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.051	0.025	19.350	-0.065	-0.065	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.055	0.047	21.795	0.052	0.052	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.010	0.003	23.835	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.035	0.002	25.130	0.007	0.007	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.067	0.036	22.868	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.003	-0.003	23.492	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	135	MET	0	-0.054	-0.026	25.702	0.010	0.010	0.000	0.000	0.000	0.000
134	A	136	GLN	0	0.029	0.003	21.435	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.010	0.011	23.063	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.045	-0.010	24.110	0.016	0.016	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.778	-0.878	27.228	-0.358	-0.358	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.032	0.027	20.285	0.011	0.011	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.048	-0.041	24.092	0.005	0.005	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.096	-0.080	26.176	0.024	0.024	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.049	-0.052	26.287	0.051	0.051	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.045	-0.015	25.956	0.013	0.013	0.000	0.000	0.000	0.000
143	A	145	GLN	0	0.007	0.016	23.194	0.041	0.041	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.023	-0.009	18.268	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.912	-0.940	21.348	-0.547	-0.547	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.023	-0.009	20.326	-0.082	-0.082	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.934	-0.954	20.240	-0.567	-0.567	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.826	0.914	18.449	0.911	0.911	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.047	0.024	20.898	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.027	-0.009	21.024	0.062	0.062	0.000	0.000	0.000	0.000
151	A	153	ILE	0	0.028	0.008	23.113	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.017	-0.014	22.916	0.042	0.042	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.014	-0.002	26.827	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.038	0.003	28.965	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	157	THR	0	0.027	0.017	30.789	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.056	0.008	33.030	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.851	0.937	35.243	0.238	0.238	0.000	0.000	0.000	0.000
158	A	160	THR	0	0.028	0.004	35.021	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	SER	0	0.017	0.015	36.927	0.012	0.012	0.000	0.000	0.000	0.000
160	A	162	SER	0	0.012	-0.018	39.917	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	163	TYR	0	0.069	0.038	39.131	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	SER	0	0.037	0.011	36.466	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.968	0.996	38.523	0.198	0.198	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.017	0.006	40.422	0.004	0.004	0.000	0.000	0.000	0.000
165	A	167	PHE	0	-0.002	0.007	35.429	0.006	0.006	0.000	0.000	0.000	0.000
166	A	168	ASN	0	0.013	-0.024	35.498	0.005	0.005	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.933	-0.967	38.417	-0.161	-0.161	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.022	-0.009	41.755	0.007	0.007	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.006	-0.007	37.594	0.006	0.006	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.837	0.921	37.198	0.209	0.209	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.041	-0.029	40.058	0.011	0.011	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.011	0.009	41.113	0.008	0.008	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.019	-0.003	36.195	0.005	0.005	0.000	0.000	0.000	0.000
174	A	176	HIS	0	-0.044	-0.007	40.429	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.028	-0.023	43.115	0.006	0.006	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.010	0.015	43.376	0.007	0.007	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.002	0.000	39.966	0.003	0.003	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.948	0.950	34.982	0.115	0.115	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.871	-0.943	37.790	-0.116	-0.116	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.029	0.015	40.191	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.002	-0.005	32.896	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	184	SER	0	0.004	0.006	35.760	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	185	ILE	0	0.026	0.033	37.329	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.025	0.004	35.866	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.906	0.969	28.155	0.244	0.244	0.000	0.000	0.000	0.000
186	A	188	GLN	0	-0.043	-0.043	34.800	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.003	-0.008	37.564	0.004	0.004	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.027	0.021	34.795	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.023	-0.003	35.844	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.028	-0.010	37.492	0.006	0.006	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.061	-0.037	36.212	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	TYR	0	-0.009	0.003	34.940	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.941	0.983	38.198	0.144	0.144	0.000	0.000	0.000	0.000
194	A	196	SER	0	0.038	0.028	37.514	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.048	0.016	37.714	0.013	0.013	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.820	0.897	38.730	0.102	0.102	0.000	0.000	0.000	0.000
197	A	199	SER	0	0.054	0.035	36.351	0.008	0.008	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.027	-0.032	38.197	0.005	0.005	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.896	-0.937	41.124	-0.086	-0.086	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.933	-0.957	35.658	-0.112	-0.112	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.882	0.947	35.051	0.123	0.123	0.000	0.000	0.000	0.000
202	A	204	PHE	0	0.066	0.027	40.132	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	THR	0	-0.176	-0.173	41.735	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	206	PRO	0	-0.013	0.025	43.145	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.876	-0.934	44.898	-0.069	-0.069	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.724	-0.840	41.415	-0.071	-0.071	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.083	-0.016	38.911	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.003	-0.002	39.547	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.057	0.027	40.990	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	212	TYR	0	0.006	0.004	31.117	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.011	-0.022	36.122	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	214	GLN	0	-0.010	-0.002	36.874	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	215	HIS	0	-0.020	0.003	33.387	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	216	GLN	0	0.017	-0.014	30.536	0.010	0.010	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.010	0.009	32.678	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	218	ASN	0	0.018	-0.011	34.679	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.886	0.966	29.434	0.146	0.146	0.000	0.000	0.000	0.000
218	A	220	PHE	0	0.009	0.000	28.329	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.873	0.949	31.045	0.108	0.108	0.000	0.000	0.000	0.000
220	A	222	GLU	-1	-0.953	-0.983	31.915	-0.111	-0.111	0.000	0.000	0.000	0.000
221	A	223	HIS	0	-0.065	-0.024	25.765	0.009	0.009	0.000	0.000	0.000	0.000
222	A	224	PHE	0	-0.006	0.006	25.432	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.776	-0.890	28.148	-0.208	-0.208	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.021	0.016	30.061	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	227	ASN	0	0.012	-0.005	32.491	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	228	CYS	0	-0.034	-0.006	27.856	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	229	TYR	0	0.000	0.012	29.943	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.004	-0.016	31.335	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	231	THR	0	0.026	0.023	29.651	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.018	-0.027	26.298	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.017	-0.004	30.343	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.875	-0.917	33.766	-0.223	-0.223	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.016	0.005	28.325	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	236	LEU	0	0.028	0.027	30.238	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.850	-0.896	32.791	-0.222	-0.222	0.000	0.000	0.000	0.000
236	A	238	SER	0	-0.136	-0.068	32.952	0.005	0.005	0.000	0.000	0.000	0.000
237	A	239	HIS	0	0.014	-0.013	31.130	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	240	ASN	0	0.038	-0.025	33.791	0.015	0.015	0.000	0.000	0.000	0.000
239	A	241	ILE	0	0.017	0.043	31.891	0.005	0.005	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.770	-0.897	34.545	-0.262	-0.262	0.000	0.000	0.000	0.000
241	A	243	ARG	1	0.806	0.911	34.606	0.290	0.290	0.000	0.000	0.000	0.000
242	A	244	GLY	0	0.008	-0.009	38.071	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.812	0.903	32.047	0.331	0.331	0.000	0.000	0.000	0.000
244	A	246	THR	0	-0.005	-0.006	39.511	0.005	0.005	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.822	-0.878	37.296	-0.267	-0.267	0.000	0.000	0.000	0.000
246	A	248	VAL	0	0.031	0.026	34.233	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	249	THR	0	0.004	-0.007	35.137	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	250	HIS	0	0.006	0.014	36.385	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	251	VAL	0	0.055	0.022	31.748	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	252	PHE	0	0.039	0.016	29.960	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.872	0.936	32.669	0.254	0.254	0.000	0.000	0.000	0.000
252	A	254	ASN	0	-0.093	-0.045	34.106	0.017	0.017	0.000	0.000	0.000	0.000
253	A	255	LEU	0	0.028	0.038	27.648	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.889	-0.965	27.491	-0.340	-0.340	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.048	-0.034	24.094	0.009	0.009	0.000	0.000	0.000	0.000
256	A	258	LYS	1	0.857	0.940	25.345	0.501	0.501	0.000	0.000	0.000	0.000
257	A	259	VAL	0	0.037	0.023	25.345	-0.047	-0.047	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.062	-0.026	24.894	0.035	0.035	0.000	0.000	0.000	0.000
259	A	261	THR	0	-0.017	-0.021	26.851	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	262	MET	0	-0.019	-0.008	25.119	0.016	0.016	0.000	0.000	0.000	0.000
261	A	263	GLY	0	0.019	0.003	29.280	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	264	PHE	0	-0.003	0.004	27.009	0.001	0.001	0.000	0.000	0.000	0.000
263	A	265	ILE	0	0.005	0.011	33.063	0.006	0.006	0.000	0.000	0.000	0.000
264	A	266	ASP	-1	-0.944	-0.972	36.448	-0.170	-0.170	0.000	0.000	0.000	0.000
265	A	267	ASP	-1	-0.817	-0.910	34.189	-0.254	-0.254	0.000	0.000	0.000	0.000
266	A	268	LEU	0	-0.009	-0.019	37.119	0.001	0.001	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.036	-0.012	33.539	0.003	0.003	0.000	0.000	0.000	0.000
268	A	270	TYR	0	-0.091	-0.065	31.325	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	271	PRO	0	0.042	0.033	34.783	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.799	-0.897	35.277	-0.259	-0.259	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.928	-0.972	36.371	-0.214	-0.214	0.000	0.000	0.000	0.000
272	A	274	GLN	0	0.022	-0.002	37.278	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	275	VAL	0	-0.050	-0.014	31.972	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	276	ARG	1	0.966	0.990	33.594	0.222	0.222	0.000	0.000	0.000	0.000
275	A	277	ALA	0	-0.007	-0.001	35.210	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	278	LEU	0	-0.038	-0.016	30.890	0.004	0.004	0.000	0.000	0.000	0.000
277	A	279	GLY	0	0.070	0.017	31.907	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.963	-0.989	32.864	-0.244	-0.244	0.000	0.000	0.000	0.000
279	A	281	ARG	1	0.710	0.846	34.753	0.290	0.290	0.000	0.000	0.000	0.000
280	A	282	PHE	0	-0.001	-0.006	29.137	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	283	LYS	1	0.813	0.922	32.537	0.313	0.313	0.000	0.000	0.000	0.000
282	A	284	TYR	0	-0.102	-0.040	29.890	0.027	0.027	0.000	0.000	0.000	0.000
283	A	285	HIS	0	-0.007	0.010	30.408	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	286	ARG	1	0.928	0.951	30.239	0.342	0.342	0.000	0.000	0.000	0.000
285	A	287	HIS	0	0.001	0.018	30.809	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	288	PHE	0	-0.022	-0.008	28.971	0.013	0.013	0.000	0.000	0.000	0.000
287	A	289	PHE	0	-0.012	-0.004	31.479	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	290	VAL	0	0.025	0.007	29.284	0.007	0.007	0.000	0.000	0.000	0.000
289	A	291	PRO	0	-0.046	-0.031	32.125	0.005	0.005	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.879	-0.948	31.991	-0.189	-0.189	0.000	0.000	0.000	0.000
291	A	293	ASN	0	-0.048	-0.024	32.023	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	294	VAL	0	0.013	0.008	28.986	0.016	0.016	0.000	0.000	0.000	0.000
293	A	295	GLY	0	0.066	0.038	31.863	0.004	0.004	0.000	0.000	0.000	0.000
294	A	296	HIS	1	0.855	0.931	29.729	0.287	0.287	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.926	-0.974	28.097	-0.304	-0.304	0.000	0.000	0.000	0.000
296	A	298	GLY	0	0.010	0.001	26.245	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	299	PHE	0	-0.002	0.005	22.350	0.004	0.004	0.000	0.000	0.000	0.000
298	A	300	LEU	0	-0.006	0.005	19.357	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.038	0.011	22.912	0.007	0.007	0.000	0.000	0.000	0.000
300	A	302	ASN	0	0.014	0.015	24.908	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	303	PHE	0	0.083	0.030	21.449	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	304	SER	0	0.007	0.012	24.095	0.001	0.001	0.000	0.000	0.000	0.000
303	A	305	THR	0	-0.078	-0.037	25.910	0.006	0.006	0.000	0.000	0.000	0.000
304	A	306	TRP	0	-0.011	-0.022	21.112	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	307	ALA	0	0.014	0.013	21.264	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	308	PRO	0	0.027	0.003	22.742	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	309	ASN	0	-0.033	-0.013	24.803	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	310	LEU	0	0.050	0.034	19.053	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	311	TYR	0	0.026	0.025	19.030	-0.020	-0.020	0.000	0.000	0.000	0.000
310	A	312	HIS	0	-0.043	-0.029	21.999	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	313	PHE	0	-0.035	-0.017	23.132	0.011	0.011	0.000	0.000	0.000	0.000
312	A	314	LEU	0	-0.015	-0.025	17.669	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	315	ASN	0	-0.059	-0.020	20.684	-0.021	-0.021	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.075	-0.018	23.233	0.054	0.054	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.958	0.974	22.193	0.393	0.393	0.000	0.000	0.000	0.000
316	A	318	HIS	0	0.002	0.012	25.754	0.015	0.015	0.000	0.000	0.000	0.000
317	A	319	PHE	0	-0.021	-0.018	28.807	-0.018	-0.018	0.000	0.000	0.000	0.000
318	A	320	LYS	1	0.948	0.982	25.637	0.478	0.478	0.000	0.000	0.000	0.000
319	A	321	ARG	1	0.963	0.981	31.256	0.246	0.246	0.000	0.000	0.000	0.000
320	A	322	LYS	1	1.011	1.002	35.032	0.188	0.188	0.000	0.000	0.000	0.000
321	A	323	ASP	-1	-0.758	-0.887	36.099	-0.264	-0.264	0.000	0.000	0.000	0.000
322	A	324	PRO	0	-0.035	-0.019	38.755	0.008	0.008	0.000	0.000	0.000	0.000
323	A	325	ALA	0	-0.026	-0.010	39.611	0.008	0.008	0.000	0.000	0.000	0.000
324	A	326	PHE	0	0.011	-0.011	35.209	0.002	0.002	0.000	0.000	0.000	0.000
325	A	327	LEU	0	0.052	0.070	41.114	0.003	0.003	0.000	0.000	0.000	0.000
326	A	328	TYR	0	-0.252	-0.140	43.931	0.012	0.012	0.000	0.000	0.000	0.000
327	A	329	LYS	1	1.107	1.061	42.485	0.146	0.146	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)