FMO DATABASE

FMODB ID: K2333

Calculation Name: 2O6Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O6Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q32R26

Base Structure: X-ray

Registration Date: 2023-09-26

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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3559578.087111
FMO2-HF: Nuclear repulsion	3453797.741684
FMO2-HF: Total energy	-105780.345428
FMO2-MP2: Total energy	-106088.035046

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:23:ASN)

Summations of interaction energy for fragment #1(A:23: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.
-7.049	-4.397	-0.027	-1.186	-1.437	0.004

Interaction energy analysis for fragmet #1(A:23:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.004

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	25	ALA	0	0.033	0.027	3.812	1.786	4.263	-0.025	-1.171	-1.280	0.004
4	A	26	LEU	0	0.012	0.002	5.557	-1.291	-1.263	-0.001	-0.001	-0.026	0.000
5	A	27	CYS	0	-0.059	-0.064	8.386	-0.518	-0.518	0.000	0.000	0.000	0.000
6	A	28	LYS	1	0.981	1.006	10.715	-0.177	-0.177	0.000	0.000	0.000	0.000
7	A	29	LYS	1	0.818	0.909	12.964	-0.739	-0.739	0.000	0.000	0.000	0.000
8	A	30	ASP	-1	-0.860	-0.932	8.643	0.879	0.879	0.000	0.000	0.000	0.000
9	A	31	GLY	0	0.005	0.003	8.873	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	32	GLY	0	-0.009	0.007	9.429	-0.133	-0.133	0.000	0.000	0.000	0.000
11	A	33	VAL	0	-0.024	-0.028	9.981	-0.246	-0.246	0.000	0.000	0.000	0.000
12	A	34	CYS	0	-0.039	-0.013	12.391	-0.110	-0.110	0.000	0.000	0.000	0.000
13	A	35	SER	0	0.038	0.016	13.697	0.062	0.062	0.000	0.000	0.000	0.000
14	A	36	CYS	0	-0.038	-0.002	12.985	0.057	0.057	0.000	0.000	0.000	0.000
15	A	37	ASN	0	-0.003	0.009	16.020	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	38	ASN	0	0.086	0.022	14.573	0.048	0.048	0.000	0.000	0.000	0.000
17	A	39	ASN	0	0.060	0.033	18.031	0.029	0.029	0.000	0.000	0.000	0.000
18	A	40	LYS	1	0.955	0.992	21.090	-0.333	-0.333	0.000	0.000	0.000	0.000
19	A	41	ASN	0	0.006	0.027	18.113	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	42	SER	0	0.021	0.004	18.679	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	43	VAL	0	0.040	0.001	13.445	0.028	0.028	0.000	0.000	0.000	0.000
22	A	44	ASP	-1	-0.768	-0.858	16.190	0.377	0.377	0.000	0.000	0.000	0.000
23	A	45	CYS	0	-0.044	-0.024	14.689	0.072	0.072	0.000	0.000	0.000	0.000
24	A	46	SER	0	-0.021	-0.005	16.640	-0.055	-0.055	0.000	0.000	0.000	0.000
25	A	47	SER	0	0.067	0.029	20.209	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	48	LYS	1	0.759	0.886	15.873	-0.425	-0.425	0.000	0.000	0.000	0.000
27	A	49	LYS	1	0.935	0.960	16.242	-0.064	-0.064	0.000	0.000	0.000	0.000
28	A	50	LEU	0	0.059	0.032	12.575	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	51	THR	0	0.042	0.001	13.599	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	52	ALA	0	-0.017	-0.003	11.201	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	53	ILE	0	-0.029	-0.005	12.455	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	54	PRO	0	0.061	0.030	9.228	0.088	0.088	0.000	0.000	0.000	0.000
33	A	55	SER	0	0.050	0.014	6.386	0.204	0.204	0.000	0.000	0.000	0.000
34	A	56	ASN	0	-0.020	-0.017	4.227	-2.569	-2.422	-0.001	-0.014	-0.131	0.000
35	A	57	ILE	0	0.017	0.012	7.728	-0.128	-0.128	0.000	0.000	0.000	0.000
36	A	58	PRO	0	0.071	0.037	10.640	-0.108	-0.108	0.000	0.000	0.000	0.000
37	A	59	ALA	0	0.026	0.012	12.484	-0.136	-0.136	0.000	0.000	0.000	0.000
38	A	60	ASP	-1	-0.857	-0.936	15.406	0.460	0.460	0.000	0.000	0.000	0.000
39	A	61	THR	0	-0.109	-0.068	14.983	-0.081	-0.081	0.000	0.000	0.000	0.000
40	A	62	LYS	1	0.930	0.962	17.662	-0.454	-0.454	0.000	0.000	0.000	0.000
41	A	63	LYS	1	0.882	0.956	20.146	-0.451	-0.451	0.000	0.000	0.000	0.000
42	A	64	LEU	0	-0.002	-0.008	16.088	0.059	0.059	0.000	0.000	0.000	0.000
43	A	65	ASP	-1	-0.806	-0.895	18.561	0.329	0.329	0.000	0.000	0.000	0.000
44	A	66	LEU	0	0.036	0.009	15.238	0.044	0.044	0.000	0.000	0.000	0.000
45	A	67	GLN	0	0.000	0.022	19.263	-0.050	-0.050	0.000	0.000	0.000	0.000
46	A	68	SER	0	-0.008	-0.025	21.812	0.015	0.015	0.000	0.000	0.000	0.000
47	A	69	ASN	0	-0.103	-0.049	18.245	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	70	LYS	1	0.853	0.912	17.706	-0.173	-0.173	0.000	0.000	0.000	0.000
49	A	71	LEU	0	0.026	0.028	15.968	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	72	SER	0	0.050	0.009	19.221	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	73	SER	0	-0.024	-0.005	18.613	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	74	LEU	0	0.046	-0.001	17.661	0.023	0.023	0.000	0.000	0.000	0.000
53	A	75	PRO	0	0.020	0.027	14.407	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	76	SER	0	0.070	0.008	17.649	0.001	0.001	0.000	0.000	0.000	0.000
55	A	77	LYS	1	0.918	0.948	17.584	-0.433	-0.433	0.000	0.000	0.000	0.000
56	A	78	ALA	0	0.038	0.036	15.316	0.088	0.088	0.000	0.000	0.000	0.000
57	A	79	PHE	0	0.020	-0.007	15.566	0.102	0.102	0.000	0.000	0.000	0.000
58	A	80	HIS	0	-0.067	-0.032	17.930	0.015	0.015	0.000	0.000	0.000	0.000
59	A	81	ARG	1	0.883	0.957	10.589	-1.733	-1.733	0.000	0.000	0.000	0.000
60	A	82	LEU	0	-0.044	-0.006	14.526	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	83	THR	0	0.049	0.010	18.355	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	84	LYS	1	0.876	0.937	20.509	-0.553	-0.553	0.000	0.000	0.000	0.000
63	A	85	LEU	0	-0.048	-0.007	19.281	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	86	ARG	1	0.873	0.924	22.088	-0.357	-0.357	0.000	0.000	0.000	0.000
65	A	87	LEU	0	-0.025	0.007	23.704	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	88	LEU	0	0.015	0.004	20.270	0.057	0.057	0.000	0.000	0.000	0.000
67	A	89	TYR	0	-0.010	-0.004	22.554	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	90	LEU	0	0.021	-0.007	19.912	0.035	0.035	0.000	0.000	0.000	0.000
69	A	91	ASN	0	-0.004	-0.014	23.246	0.003	0.003	0.000	0.000	0.000	0.000
70	A	92	ASP	-1	-0.765	-0.852	24.798	0.212	0.212	0.000	0.000	0.000	0.000
71	A	93	ASN	0	-0.107	-0.067	20.626	0.005	0.005	0.000	0.000	0.000	0.000
72	A	94	LYS	1	0.852	0.928	22.678	-0.225	-0.225	0.000	0.000	0.000	0.000
73	A	95	LEU	0	0.015	0.032	21.055	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	96	GLN	0	0.058	0.010	24.503	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	97	THR	0	-0.014	-0.016	25.009	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	98	LEU	0	0.025	0.018	24.783	0.026	0.026	0.000	0.000	0.000	0.000
77	A	99	PRO	0	0.002	0.011	21.646	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	100	ALA	0	0.061	-0.002	24.945	0.009	0.009	0.000	0.000	0.000	0.000
79	A	101	GLY	0	0.008	-0.005	25.381	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	102	ILE	0	-0.019	0.000	20.550	0.028	0.028	0.000	0.000	0.000	0.000
81	A	103	PHE	0	0.029	0.000	22.182	0.046	0.046	0.000	0.000	0.000	0.000
82	A	104	LYS	1	0.841	0.938	24.755	-0.287	-0.287	0.000	0.000	0.000	0.000
83	A	105	GLU	-1	-0.758	-0.907	22.504	0.377	0.377	0.000	0.000	0.000	0.000
84	A	106	LEU	0	-0.026	0.016	20.955	0.004	0.004	0.000	0.000	0.000	0.000
85	A	107	LYS	1	0.877	0.934	24.687	-0.356	-0.356	0.000	0.000	0.000	0.000
86	A	108	ASN	0	-0.028	-0.011	25.561	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	109	LEU	0	-0.026	0.000	24.125	0.002	0.002	0.000	0.000	0.000	0.000
88	A	110	GLU	-1	-0.862	-0.937	27.081	0.263	0.263	0.000	0.000	0.000	0.000
89	A	111	THR	0	-0.030	-0.016	28.120	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	112	LEU	0	-0.006	0.004	25.343	0.034	0.034	0.000	0.000	0.000	0.000
91	A	113	TRP	0	-0.042	-0.027	26.733	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	114	VAL	0	0.013	-0.005	25.557	0.029	0.029	0.000	0.000	0.000	0.000
93	A	115	THR	0	-0.002	0.009	27.649	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	116	ASP	-1	-0.804	-0.886	28.447	0.181	0.181	0.000	0.000	0.000	0.000
95	A	117	ASN	0	-0.067	-0.027	25.264	0.024	0.024	0.000	0.000	0.000	0.000
96	A	118	LYS	1	0.925	0.969	27.704	-0.163	-0.163	0.000	0.000	0.000	0.000
97	A	119	LEU	0	0.011	0.014	26.942	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	120	GLN	0	0.034	0.017	30.187	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	121	ALA	0	-0.032	-0.014	31.993	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	122	LEU	0	0.001	0.007	31.293	0.015	0.015	0.000	0.000	0.000	0.000
101	A	123	PRO	0	-0.012	-0.006	28.476	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	124	ILE	0	0.042	0.002	31.757	0.006	0.006	0.000	0.000	0.000	0.000
103	A	125	GLY	0	0.100	0.069	32.782	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	126	VAL	0	-0.100	-0.038	27.762	0.016	0.016	0.000	0.000	0.000	0.000
105	A	127	PHE	0	0.017	-0.005	28.978	0.023	0.023	0.000	0.000	0.000	0.000
106	A	128	ASP	-1	-0.832	-0.923	31.510	0.219	0.219	0.000	0.000	0.000	0.000
107	A	129	GLN	0	-0.055	-0.037	28.827	0.002	0.002	0.000	0.000	0.000	0.000
108	A	130	LEU	0	-0.019	0.009	27.133	0.008	0.008	0.000	0.000	0.000	0.000
109	A	131	VAL	0	0.056	0.022	30.918	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	132	ASN	0	-0.052	-0.032	30.874	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	133	LEU	0	-0.029	0.008	29.757	0.001	0.001	0.000	0.000	0.000	0.000
112	A	134	ALA	0	0.042	0.017	32.482	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	135	GLU	-1	-0.814	-0.883	32.668	0.198	0.198	0.000	0.000	0.000	0.000
114	A	136	LEU	0	-0.010	-0.012	30.893	0.020	0.020	0.000	0.000	0.000	0.000
115	A	137	ARG	1	0.848	0.928	31.645	-0.215	-0.215	0.000	0.000	0.000	0.000
116	A	138	LEU	0	0.005	-0.020	30.585	0.018	0.018	0.000	0.000	0.000	0.000
117	A	139	ASP	-1	-0.774	-0.876	32.871	0.160	0.160	0.000	0.000	0.000	0.000
118	A	140	ARG	1	0.898	0.926	33.016	-0.121	-0.121	0.000	0.000	0.000	0.000
119	A	141	ASN	0	-0.059	-0.028	30.298	0.016	0.016	0.000	0.000	0.000	0.000
120	A	142	GLN	0	0.022	0.004	32.884	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	143	LEU	0	-0.014	-0.006	32.930	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	144	LYS	1	0.949	0.972	36.183	-0.110	-0.110	0.000	0.000	0.000	0.000
123	A	145	SER	0	-0.060	-0.043	38.382	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	146	LEU	0	0.005	0.010	37.400	0.008	0.008	0.000	0.000	0.000	0.000
125	A	147	PRO	0	-0.004	-0.001	35.423	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	148	PRO	0	0.022	-0.003	38.717	0.002	0.002	0.000	0.000	0.000	0.000
127	A	149	ARG	1	0.889	0.929	40.000	-0.157	-0.157	0.000	0.000	0.000	0.000
128	A	150	VAL	0	-0.013	0.000	34.522	0.008	0.008	0.000	0.000	0.000	0.000
129	A	151	PHE	0	0.022	-0.006	35.388	0.013	0.013	0.000	0.000	0.000	0.000
130	A	152	ASP	-1	-0.788	-0.886	37.803	0.147	0.147	0.000	0.000	0.000	0.000
131	A	153	SER	0	0.009	-0.003	35.183	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	154	LEU	0	-0.062	-0.015	33.402	0.007	0.007	0.000	0.000	0.000	0.000
133	A	155	THR	0	0.031	0.009	36.999	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	156	LYS	1	0.918	0.949	34.941	-0.212	-0.212	0.000	0.000	0.000	0.000
135	A	157	LEU	0	-0.048	-0.001	35.114	0.002	0.002	0.000	0.000	0.000	0.000
136	A	158	THR	0	-0.030	-0.020	37.645	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	159	TYR	0	0.009	0.003	36.204	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	160	LEU	0	0.026	0.012	36.179	0.012	0.012	0.000	0.000	0.000	0.000
139	A	161	SER	0	-0.069	-0.057	35.949	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	162	LEU	0	0.000	-0.013	36.231	0.011	0.011	0.000	0.000	0.000	0.000
141	A	163	GLY	0	0.056	0.028	38.004	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	164	TYR	0	-0.052	-0.007	37.398	0.009	0.009	0.000	0.000	0.000	0.000
143	A	165	ASN	0	-0.028	-0.006	35.551	0.013	0.013	0.000	0.000	0.000	0.000
144	A	166	GLU	-1	-0.818	-0.891	38.522	0.094	0.094	0.000	0.000	0.000	0.000
145	A	167	LEU	0	0.006	0.002	39.295	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	168	GLN	0	0.076	0.037	42.476	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	169	SER	0	-0.010	-0.016	45.207	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	170	LEU	0	0.003	0.004	42.839	0.005	0.005	0.000	0.000	0.000	0.000
149	A	171	PRO	0	-0.003	0.004	42.199	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	172	LYS	1	0.913	0.928	45.474	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	173	GLY	0	0.058	0.034	46.918	0.002	0.002	0.000	0.000	0.000	0.000
152	A	174	VAL	0	-0.045	-0.017	41.887	0.004	0.004	0.000	0.000	0.000	0.000
153	A	175	PHE	0	0.015	-0.008	41.566	0.008	0.008	0.000	0.000	0.000	0.000
154	A	176	ASP	-1	-0.828	-0.892	44.158	0.112	0.112	0.000	0.000	0.000	0.000
155	A	177	LYS	1	0.929	0.978	41.771	-0.133	-0.133	0.000	0.000	0.000	0.000
156	A	178	LEU	0	-0.024	-0.008	39.695	0.004	0.004	0.000	0.000	0.000	0.000
157	A	179	THR	0	0.045	0.020	42.676	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	180	SER	0	-0.019	-0.016	41.790	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	181	LEU	0	-0.054	0.002	40.543	0.003	0.003	0.000	0.000	0.000	0.000
160	A	182	LYS	1	0.790	0.887	42.247	-0.134	-0.134	0.000	0.000	0.000	0.000
161	A	183	GLU	-1	-0.766	-0.880	41.337	0.119	0.119	0.000	0.000	0.000	0.000
162	A	184	LEU	0	0.026	0.021	41.501	0.008	0.008	0.000	0.000	0.000	0.000
163	A	185	ARG	1	0.757	0.865	39.877	-0.140	-0.140	0.000	0.000	0.000	0.000
164	A	186	LEU	0	0.018	-0.014	41.208	0.006	0.006	0.000	0.000	0.000	0.000
165	A	187	TYR	0	-0.002	0.022	39.329	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	188	ASN	0	0.005	-0.009	42.158	0.004	0.004	0.000	0.000	0.000	0.000
167	A	189	ASN	0	-0.039	-0.010	40.573	0.008	0.008	0.000	0.000	0.000	0.000
168	A	190	GLN	0	-0.017	-0.014	43.228	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	191	LEU	0	-0.053	-0.021	44.737	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	192	LYS	1	0.899	0.953	48.026	-0.085	-0.085	0.000	0.000	0.000	0.000
171	A	193	ARG	1	0.931	0.952	50.584	-0.080	-0.080	0.000	0.000	0.000	0.000
172	A	194	VAL	0	0.019	0.024	49.364	0.004	0.004	0.000	0.000	0.000	0.000
173	A	195	PRO	0	-0.054	-0.045	48.022	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	196	GLU	-1	-0.862	-0.930	51.306	0.082	0.082	0.000	0.000	0.000	0.000
175	A	197	GLY	0	0.115	0.073	52.844	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	198	ALA	0	-0.118	-0.058	48.390	0.004	0.004	0.000	0.000	0.000	0.000
177	A	199	PHE	0	0.044	-0.012	47.094	0.006	0.006	0.000	0.000	0.000	0.000
178	A	200	ASP	-1	-0.823	-0.898	50.085	0.089	0.089	0.000	0.000	0.000	0.000
179	A	201	LYS	1	0.823	0.915	48.081	-0.103	-0.103	0.000	0.000	0.000	0.000
180	A	202	LEU	0	-0.058	-0.018	45.291	0.005	0.005	0.000	0.000	0.000	0.000
181	A	203	THR	0	0.062	0.001	48.491	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	204	GLU	-1	-0.859	-0.896	46.827	0.100	0.100	0.000	0.000	0.000	0.000
183	A	205	LEU	0	-0.037	0.000	45.221	0.004	0.004	0.000	0.000	0.000	0.000
184	A	206	LYS	1	0.947	0.979	46.944	-0.108	-0.108	0.000	0.000	0.000	0.000
185	A	207	THR	0	-0.021	0.000	45.294	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	208	LEU	0	0.034	0.014	45.971	0.006	0.006	0.000	0.000	0.000	0.000
187	A	209	LYS	1	0.872	0.948	43.764	-0.113	-0.113	0.000	0.000	0.000	0.000
188	A	210	LEU	0	0.013	0.001	45.803	0.005	0.005	0.000	0.000	0.000	0.000
189	A	211	ASP	-1	-0.836	-0.918	47.113	0.094	0.094	0.000	0.000	0.000	0.000
190	A	212	ASN	0	0.002	-0.017	46.716	0.006	0.006	0.000	0.000	0.000	0.000
191	A	213	ASN	0	-0.064	-0.028	45.944	0.007	0.007	0.000	0.000	0.000	0.000
192	A	214	GLN	0	0.013	-0.009	48.833	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	215	LEU	0	-0.015	0.008	50.536	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	216	LYS	1	0.786	0.915	53.744	-0.060	-0.060	0.000	0.000	0.000	0.000
195	A	217	ARG	1	0.998	0.981	55.828	-0.072	-0.072	0.000	0.000	0.000	0.000
196	A	218	VAL	0	-0.047	-0.021	54.168	0.003	0.003	0.000	0.000	0.000	0.000
197	A	219	PRO	0	-0.050	-0.028	55.060	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	220	GLU	-1	-0.900	-0.957	58.065	0.061	0.061	0.000	0.000	0.000	0.000
199	A	221	GLY	0	0.070	0.028	59.529	0.001	0.001	0.000	0.000	0.000	0.000
200	A	222	ALA	0	-0.073	-0.028	54.603	0.003	0.003	0.000	0.000	0.000	0.000
201	A	223	PHE	0	-0.007	-0.037	52.605	0.004	0.004	0.000	0.000	0.000	0.000
202	A	224	ASP	-1	-0.809	-0.876	55.880	0.071	0.071	0.000	0.000	0.000	0.000
203	A	225	SER	0	-0.004	0.004	53.548	0.000	0.000	0.000	0.000	0.000	0.000
204	A	226	LEU	0	-0.086	-0.028	50.430	0.003	0.003	0.000	0.000	0.000	0.000
205	A	227	GLU	-1	-0.784	-0.870	53.817	0.071	0.071	0.000	0.000	0.000	0.000
206	A	228	LYS	1	0.758	0.847	51.831	-0.092	-0.092	0.000	0.000	0.000	0.000
207	A	229	LEU	0	-0.006	0.003	50.222	0.004	0.004	0.000	0.000	0.000	0.000
208	A	230	LYS	1	0.875	0.924	50.653	-0.082	-0.082	0.000	0.000	0.000	0.000
209	A	231	MET	0	-0.019	0.003	48.231	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	232	LEU	0	0.006	-0.003	50.034	0.005	0.005	0.000	0.000	0.000	0.000
211	A	233	GLN	0	-0.015	0.001	47.896	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	234	LEU	0	0.057	0.010	50.199	0.003	0.003	0.000	0.000	0.000	0.000
213	A	235	GLN	0	0.107	0.050	49.284	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	236	GLU	-1	-0.940	-0.966	50.456	0.071	0.071	0.000	0.000	0.000	0.000
215	A	237	ASN	0	-0.006	-0.005	50.542	0.004	0.004	0.000	0.000	0.000	0.000
216	A	238	PRO	0	0.002	0.020	53.755	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	239	TRP	0	0.002	-0.001	53.732	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	240	ASP	-1	-0.759	-0.902	59.003	0.056	0.056	0.000	0.000	0.000	0.000
219	A	241	CYS	0	-0.093	-0.047	62.266	0.001	0.001	0.000	0.000	0.000	0.000
220	A	242	THR	0	-0.038	-0.031	65.040	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	243	CYS	0	0.011	0.016	65.298	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	244	ASN	0	0.005	0.009	66.159	0.001	0.001	0.000	0.000	0.000	0.000
223	A	245	GLY	0	0.018	0.010	63.726	0.001	0.001	0.000	0.000	0.000	0.000
224	A	246	ILE	0	0.015	-0.008	60.760	0.003	0.003	0.000	0.000	0.000	0.000
225	A	247	ILE	0	-0.005	-0.011	63.106	0.001	0.001	0.000	0.000	0.000	0.000
226	A	248	TYR	0	-0.030	-0.008	58.384	0.000	0.000	0.000	0.000	0.000	0.000
227	A	249	MET	0	-0.006	-0.007	57.515	0.002	0.002	0.000	0.000	0.000	0.000
228	A	250	ALA	0	0.054	0.036	60.882	0.001	0.001	0.000	0.000	0.000	0.000
229	A	251	LYS	1	0.841	0.909	63.683	-0.050	-0.050	0.000	0.000	0.000	0.000
230	A	252	TRP	0	0.010	0.004	55.723	0.000	0.000	0.000	0.000	0.000	0.000
231	A	253	LEU	0	0.027	0.003	57.073	0.001	0.001	0.000	0.000	0.000	0.000
232	A	254	LYS	1	0.967	0.981	60.922	-0.049	-0.049	0.000	0.000	0.000	0.000
233	A	255	LYS	1	0.913	0.971	62.243	-0.064	-0.064	0.000	0.000	0.000	0.000
234	A	256	LYS	1	0.713	0.834	58.232	-0.070	-0.070	0.000	0.000	0.000	0.000
235	A	257	ALA	0	-0.022	-0.010	60.653	0.001	0.001	0.000	0.000	0.000	0.000
236	A	258	ASP	-1	-0.894	-0.938	62.020	0.054	0.054	0.000	0.000	0.000	0.000
237	A	259	GLU	-1	-0.877	-0.938	60.537	0.067	0.067	0.000	0.000	0.000	0.000
238	A	260	GLY	0	-0.027	-0.012	59.851	0.002	0.002	0.000	0.000	0.000	0.000
239	A	261	LEU	0	-0.120	-0.044	54.142	0.003	0.003	0.000	0.000	0.000	0.000
240	A	262	GLY	0	0.087	0.039	54.940	0.001	0.001	0.000	0.000	0.000	0.000
241	A	263	GLY	0	0.041	0.011	54.033	0.004	0.004	0.000	0.000	0.000	0.000
242	A	264	VAL	0	-0.051	-0.010	54.973	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	265	ASP	-1	-0.894	-0.952	58.054	0.063	0.063	0.000	0.000	0.000	0.000
244	A	266	THR	0	-0.020	-0.029	53.248	0.000	0.000	0.000	0.000	0.000	0.000
245	A	267	ALA	0	-0.024	0.005	56.090	0.000	0.000	0.000	0.000	0.000	0.000
246	A	268	GLY	0	0.061	0.018	57.341	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	269	CYS	0	-0.100	-0.043	59.221	0.001	0.001	0.000	0.000	0.000	0.000
248	A	270	GLU	-1	-0.854	-0.930	58.863	0.056	0.056	0.000	0.000	0.000	0.000
249	A	271	LYS	1	0.929	0.952	60.787	-0.046	-0.046	0.000	0.000	0.000	0.000
250	A	272	GLY	0	0.012	-0.003	64.273	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	273	GLY	0	0.027	0.035	63.622	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	274	LYS	1	0.891	0.956	63.612	-0.044	-0.044	0.000	0.000	0.000	0.000
253	A	275	ALA	0	0.089	0.043	62.076	0.002	0.002	0.000	0.000	0.000	0.000
254	A	276	VAL	0	-0.018	-0.031	59.890	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	277	LEU	0	-0.040	-0.002	61.403	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	278	GLU	-1	-0.833	-0.939	63.654	0.046	0.046	0.000	0.000	0.000	0.000
257	A	279	ILE	0	-0.093	-0.032	65.552	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	280	THR	0	-0.002	-0.005	67.865	0.000	0.000	0.000	0.000	0.000	0.000
259	A	281	GLU	-1	-0.832	-0.925	70.196	0.048	0.048	0.000	0.000	0.000	0.000
260	A	282	LYS	1	0.894	0.945	71.868	-0.039	-0.039	0.000	0.000	0.000	0.000
261	A	283	ASP	-1	-0.897	-0.956	70.467	0.042	0.042	0.000	0.000	0.000	0.000
262	A	284	ALA	0	-0.012	0.008	67.975	0.000	0.000	0.000	0.000	0.000	0.000
263	A	285	ALA	0	0.018	0.013	69.961	0.001	0.001	0.000	0.000	0.000	0.000
264	A	286	SER	0	0.003	-0.019	70.336	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	287	ASP	-1	-0.868	-0.898	68.885	0.048	0.048	0.000	0.000	0.000	0.000
266	A	288	CYS	0	-0.071	-0.039	67.840	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	289	VAL	0	-0.007	0.006	63.564	0.002	0.002	0.000	0.000	0.000	0.000
268	A	290	SER	0	0.043	0.014	60.016	0.000	0.000	0.000	0.000	0.000	0.000
269	A	291	PRO	0	-0.054	-0.026	59.743	0.000	0.000	0.000	0.000	0.000	0.000
270	A	292	ASN	0	-0.001	0.017	60.123	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:ASN)