FMO DATABASE

FMODB ID: 4L33N

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	OptAll
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	-3559642.275412
FMO2-HF: Nuclear repulsion	3453860.573869
FMO2-HF: Total energy	-105781.701544
FMO2-MP2: Total energy	-106089.312964

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.
-7.415	-5.036	-0.017	-1.047	-1.315	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 : 0.016 / q_NPA : 0.005

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	0.020	0.016	3.864	2.695	4.842	-0.017	-0.995	-1.136	0.004
4	A	26	LEU	0	0.031	0.008	6.052	-0.862	-0.862	0.000	0.000	0.000	0.000
5	A	27	CYS	0	-0.057	-0.053	8.386	-0.447	-0.447	0.000	0.000	0.000	0.000
6	A	28	LYS	1	0.924	0.969	10.935	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	29	LYS	1	0.843	0.921	13.352	-0.572	-0.572	0.000	0.000	0.000	0.000
8	A	30	ASP	-1	-0.863	-0.934	8.735	0.325	0.325	0.000	0.000	0.000	0.000
9	A	31	GLY	0	0.022	0.013	8.760	-0.154	-0.154	0.000	0.000	0.000	0.000
10	A	32	GLY	0	0.003	0.016	9.909	-0.120	-0.120	0.000	0.000	0.000	0.000
11	A	33	VAL	0	-0.050	-0.043	10.497	-0.189	-0.189	0.000	0.000	0.000	0.000
12	A	34	CYS	0	0.005	0.028	11.969	-0.083	-0.083	0.000	0.000	0.000	0.000
13	A	35	SER	0	0.043	0.010	13.972	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	36	CYS	0	-0.035	-0.003	13.496	0.141	0.141	0.000	0.000	0.000	0.000
15	A	37	ASN	0	0.013	0.012	15.851	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	38	ASN	0	0.085	0.023	14.006	0.010	0.010	0.000	0.000	0.000	0.000
17	A	39	ASN	0	0.057	0.033	17.864	0.036	0.036	0.000	0.000	0.000	0.000
18	A	40	LYS	1	0.952	0.991	20.890	-0.317	-0.317	0.000	0.000	0.000	0.000
19	A	41	ASN	0	-0.012	0.008	18.066	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	42	SER	0	0.001	0.000	18.814	0.016	0.016	0.000	0.000	0.000	0.000
21	A	43	VAL	0	0.013	-0.014	13.538	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	44	ASP	-1	-0.757	-0.838	16.424	0.336	0.336	0.000	0.000	0.000	0.000
23	A	45	CYS	0	-0.032	-0.037	13.789	0.054	0.054	0.000	0.000	0.000	0.000
24	A	46	SER	0	-0.033	-0.004	16.295	-0.058	-0.058	0.000	0.000	0.000	0.000
25	A	47	SER	0	0.053	0.011	19.783	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	48	LYS	1	0.754	0.884	15.907	-0.362	-0.362	0.000	0.000	0.000	0.000
27	A	49	LYS	1	0.964	0.979	16.326	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	50	LEU	0	0.055	0.036	12.484	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	51	THR	0	0.000	-0.018	13.708	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	52	ALA	0	0.025	0.020	11.346	0.003	0.003	0.000	0.000	0.000	0.000
31	A	53	ILE	0	-0.005	-0.009	11.871	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	54	PRO	0	0.042	0.016	8.922	0.122	0.122	0.000	0.000	0.000	0.000
33	A	55	SER	0	0.062	0.034	5.282	0.483	0.483	0.000	0.000	0.000	0.000
34	A	56	ASN	0	0.000	0.005	3.839	-3.368	-3.136	0.000	-0.052	-0.179	0.000
35	A	57	ILE	0	0.025	0.017	7.574	-0.287	-0.287	0.000	0.000	0.000	0.000
36	A	58	PRO	0	0.049	0.037	10.764	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	59	ALA	0	0.065	0.025	12.211	-0.188	-0.188	0.000	0.000	0.000	0.000
38	A	60	ASP	-1	-0.856	-0.922	15.341	0.502	0.502	0.000	0.000	0.000	0.000
39	A	61	THR	0	-0.067	-0.038	14.885	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	62	LYS	1	0.915	0.941	17.493	-0.480	-0.480	0.000	0.000	0.000	0.000
41	A	63	LYS	1	0.857	0.933	20.037	-0.450	-0.450	0.000	0.000	0.000	0.000
42	A	64	LEU	0	0.013	0.005	15.909	0.067	0.067	0.000	0.000	0.000	0.000
43	A	65	ASP	-1	-0.810	-0.890	18.663	0.318	0.318	0.000	0.000	0.000	0.000
44	A	66	LEU	0	0.027	0.000	15.138	0.061	0.061	0.000	0.000	0.000	0.000
45	A	67	GLN	0	-0.008	0.027	19.177	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	68	SER	0	0.011	-0.013	21.802	0.003	0.003	0.000	0.000	0.000	0.000
47	A	69	ASN	0	-0.118	-0.062	18.175	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	70	LYS	1	0.844	0.899	17.464	-0.160	-0.160	0.000	0.000	0.000	0.000
49	A	71	LEU	0	0.017	0.025	15.965	0.006	0.006	0.000	0.000	0.000	0.000
50	A	72	SER	0	0.057	0.019	19.030	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	73	SER	0	-0.027	-0.018	18.872	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	74	LEU	0	0.051	0.008	17.460	0.031	0.031	0.000	0.000	0.000	0.000
53	A	75	PRO	0	0.022	0.024	14.338	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	76	SER	0	0.051	0.000	17.540	0.006	0.006	0.000	0.000	0.000	0.000
55	A	77	LYS	1	0.916	0.956	17.163	-0.587	-0.587	0.000	0.000	0.000	0.000
56	A	78	ALA	0	0.013	0.026	14.590	0.100	0.100	0.000	0.000	0.000	0.000
57	A	79	PHE	0	0.065	0.016	14.759	0.138	0.138	0.000	0.000	0.000	0.000
58	A	80	HIS	0	-0.066	-0.042	17.416	0.026	0.026	0.000	0.000	0.000	0.000
59	A	81	ARG	1	0.853	0.908	10.031	-2.266	-2.266	0.000	0.000	0.000	0.000
60	A	82	LEU	0	-0.056	-0.004	14.147	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	83	THR	0	0.033	0.012	17.883	-0.069	-0.069	0.000	0.000	0.000	0.000
62	A	84	LYS	1	0.868	0.932	20.233	-0.641	-0.641	0.000	0.000	0.000	0.000
63	A	85	LEU	0	-0.049	-0.006	19.351	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	86	ARG	1	0.855	0.918	21.909	-0.391	-0.391	0.000	0.000	0.000	0.000
65	A	87	LEU	0	-0.006	0.005	23.664	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	88	LEU	0	0.022	0.010	20.127	0.057	0.057	0.000	0.000	0.000	0.000
67	A	89	TYR	0	-0.010	-0.005	22.433	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	90	LEU	0	0.035	-0.002	19.519	0.043	0.043	0.000	0.000	0.000	0.000
69	A	91	ASN	0	0.014	-0.003	22.910	0.009	0.009	0.000	0.000	0.000	0.000
70	A	92	ASP	-1	-0.753	-0.862	24.601	0.202	0.202	0.000	0.000	0.000	0.000
71	A	93	ASN	0	-0.080	-0.033	20.639	0.012	0.012	0.000	0.000	0.000	0.000
72	A	94	LYS	1	0.820	0.897	22.811	-0.234	-0.234	0.000	0.000	0.000	0.000
73	A	95	LEU	0	-0.004	0.021	20.690	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	96	GLN	0	0.064	0.018	24.235	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	97	THR	0	-0.020	-0.009	25.067	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	98	LEU	0	0.027	0.015	24.036	0.029	0.029	0.000	0.000	0.000	0.000
77	A	99	PRO	0	0.014	0.020	21.634	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	100	ALA	0	0.030	-0.015	24.966	0.016	0.016	0.000	0.000	0.000	0.000
79	A	101	GLY	0	0.019	0.006	24.657	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	102	ILE	0	-0.048	-0.021	20.012	0.028	0.028	0.000	0.000	0.000	0.000
81	A	103	PHE	0	0.067	0.019	21.728	0.049	0.049	0.000	0.000	0.000	0.000
82	A	104	LYS	1	0.802	0.915	24.406	-0.360	-0.360	0.000	0.000	0.000	0.000
83	A	105	GLU	-1	-0.741	-0.887	22.461	0.471	0.471	0.000	0.000	0.000	0.000
84	A	106	LEU	0	-0.036	0.004	20.509	0.015	0.015	0.000	0.000	0.000	0.000
85	A	107	LYS	1	0.858	0.911	24.304	-0.445	-0.445	0.000	0.000	0.000	0.000
86	A	108	ASN	0	-0.023	-0.008	24.995	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	109	LEU	0	-0.046	-0.001	23.979	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	110	GLU	-1	-0.867	-0.932	27.016	0.289	0.289	0.000	0.000	0.000	0.000
89	A	111	THR	0	-0.002	-0.003	28.104	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	112	LEU	0	-0.030	-0.008	25.196	0.038	0.038	0.000	0.000	0.000	0.000
91	A	113	TRP	0	-0.055	-0.035	26.599	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	114	VAL	0	0.017	-0.013	25.218	0.032	0.032	0.000	0.000	0.000	0.000
93	A	115	THR	0	0.027	0.018	27.435	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	116	ASP	-1	-0.827	-0.897	28.454	0.184	0.184	0.000	0.000	0.000	0.000
95	A	117	ASN	0	-0.097	-0.041	25.154	0.025	0.025	0.000	0.000	0.000	0.000
96	A	118	LYS	1	0.933	0.967	27.326	-0.181	-0.181	0.000	0.000	0.000	0.000
97	A	119	LEU	0	0.010	0.013	26.889	0.000	0.000	0.000	0.000	0.000	0.000
98	A	120	GLN	0	0.036	0.015	30.058	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	121	ALA	0	-0.027	-0.011	32.001	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	122	LEU	0	0.014	0.009	30.979	0.016	0.016	0.000	0.000	0.000	0.000
101	A	123	PRO	0	-0.003	-0.004	28.302	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	124	ILE	0	0.035	0.000	31.626	0.004	0.004	0.000	0.000	0.000	0.000
103	A	125	GLY	0	0.104	0.062	32.767	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	126	VAL	0	-0.090	-0.036	27.515	0.023	0.023	0.000	0.000	0.000	0.000
105	A	127	PHE	0	0.046	0.008	28.400	0.030	0.030	0.000	0.000	0.000	0.000
106	A	128	ASP	-1	-0.799	-0.897	30.867	0.283	0.283	0.000	0.000	0.000	0.000
107	A	129	GLN	0	-0.028	0.000	28.774	0.002	0.002	0.000	0.000	0.000	0.000
108	A	130	LEU	0	-0.023	0.006	26.870	0.012	0.012	0.000	0.000	0.000	0.000
109	A	131	VAL	0	0.041	0.014	30.647	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	132	ASN	0	-0.044	-0.037	30.415	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	133	LEU	0	-0.035	0.007	29.434	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	134	ALA	0	0.047	0.021	32.296	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	135	GLU	-1	-0.803	-0.874	32.350	0.218	0.218	0.000	0.000	0.000	0.000
114	A	136	LEU	0	0.001	-0.004	30.643	0.024	0.024	0.000	0.000	0.000	0.000
115	A	137	ARG	1	0.833	0.918	31.229	-0.233	-0.233	0.000	0.000	0.000	0.000
116	A	138	LEU	0	0.031	-0.001	30.148	0.023	0.023	0.000	0.000	0.000	0.000
117	A	139	ASP	-1	-0.752	-0.854	32.500	0.172	0.172	0.000	0.000	0.000	0.000
118	A	140	ARG	1	0.881	0.925	32.855	-0.124	-0.124	0.000	0.000	0.000	0.000
119	A	141	ASN	0	-0.064	-0.033	29.982	0.019	0.019	0.000	0.000	0.000	0.000
120	A	142	GLN	0	0.033	0.013	32.700	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	143	LEU	0	-0.012	-0.002	32.760	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	144	LYS	1	0.862	0.924	36.027	-0.129	-0.129	0.000	0.000	0.000	0.000
123	A	145	SER	0	-0.060	-0.043	38.297	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	146	LEU	0	0.008	0.011	36.893	0.010	0.010	0.000	0.000	0.000	0.000
125	A	147	PRO	0	-0.004	0.001	35.250	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	148	PRO	0	0.016	-0.011	38.572	0.003	0.003	0.000	0.000	0.000	0.000
127	A	149	ARG	1	0.894	0.934	39.481	-0.198	-0.198	0.000	0.000	0.000	0.000
128	A	150	VAL	0	-0.023	0.001	34.125	0.009	0.009	0.000	0.000	0.000	0.000
129	A	151	PHE	0	0.036	0.005	34.620	0.017	0.017	0.000	0.000	0.000	0.000
130	A	152	ASP	-1	-0.792	-0.889	37.066	0.180	0.180	0.000	0.000	0.000	0.000
131	A	153	SER	0	-0.022	-0.030	34.680	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	154	LEU	0	-0.051	-0.007	32.825	0.008	0.008	0.000	0.000	0.000	0.000
133	A	155	THR	0	0.050	0.022	36.500	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	156	LYS	1	0.904	0.960	34.374	-0.254	-0.254	0.000	0.000	0.000	0.000
135	A	157	LEU	0	-0.051	-0.002	34.856	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	158	THR	0	-0.024	-0.023	37.278	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	159	TYR	0	-0.016	-0.014	35.868	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	160	LEU	0	0.030	0.010	35.642	0.015	0.015	0.000	0.000	0.000	0.000
139	A	161	SER	0	-0.069	-0.056	35.794	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	162	LEU	0	0.024	0.001	35.684	0.014	0.014	0.000	0.000	0.000	0.000
141	A	163	GLY	0	0.055	0.025	37.533	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	164	TYR	0	-0.037	-0.019	37.240	0.009	0.009	0.000	0.000	0.000	0.000
143	A	165	ASN	0	-0.041	-0.018	35.062	0.014	0.014	0.000	0.000	0.000	0.000
144	A	166	GLU	-1	-0.768	-0.869	38.296	0.108	0.108	0.000	0.000	0.000	0.000
145	A	167	LEU	0	-0.012	0.002	39.024	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	168	GLN	0	0.072	0.037	42.136	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	169	SER	0	-0.022	-0.015	44.904	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	170	LEU	0	0.001	0.002	42.244	0.007	0.007	0.000	0.000	0.000	0.000
149	A	171	PRO	0	0.011	0.009	42.105	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	172	LYS	1	0.827	0.885	45.379	-0.104	-0.104	0.000	0.000	0.000	0.000
151	A	173	GLY	0	0.074	0.041	46.217	0.001	0.001	0.000	0.000	0.000	0.000
152	A	174	VAL	0	-0.050	-0.018	41.146	0.005	0.005	0.000	0.000	0.000	0.000
153	A	175	PHE	0	0.046	0.006	40.849	0.010	0.010	0.000	0.000	0.000	0.000
154	A	176	ASP	-1	-0.844	-0.908	43.485	0.132	0.132	0.000	0.000	0.000	0.000
155	A	177	LYS	1	0.919	0.974	41.333	-0.162	-0.162	0.000	0.000	0.000	0.000
156	A	178	LEU	0	-0.035	-0.004	39.332	0.005	0.005	0.000	0.000	0.000	0.000
157	A	179	THR	0	0.060	0.022	42.397	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	180	SER	0	-0.027	-0.018	40.984	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	181	LEU	0	-0.045	0.004	40.157	0.000	0.000	0.000	0.000	0.000	0.000
160	A	182	LYS	1	0.778	0.868	42.095	-0.150	-0.150	0.000	0.000	0.000	0.000
161	A	183	GLU	-1	-0.759	-0.868	41.259	0.125	0.125	0.000	0.000	0.000	0.000
162	A	184	LEU	0	0.014	0.017	41.120	0.011	0.011	0.000	0.000	0.000	0.000
163	A	185	ARG	1	0.752	0.860	39.257	-0.151	-0.151	0.000	0.000	0.000	0.000
164	A	186	LEU	0	0.031	0.000	40.695	0.009	0.009	0.000	0.000	0.000	0.000
165	A	187	TYR	0	0.014	0.038	38.836	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	188	ASN	0	-0.022	-0.019	42.026	0.005	0.005	0.000	0.000	0.000	0.000
167	A	189	ASN	0	-0.065	-0.029	40.171	0.010	0.010	0.000	0.000	0.000	0.000
168	A	190	GLN	0	0.024	0.008	42.665	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	191	LEU	0	-0.040	-0.015	44.311	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	192	LYS	1	0.896	0.944	47.745	-0.097	-0.097	0.000	0.000	0.000	0.000
171	A	193	ARG	1	0.932	0.959	50.363	-0.094	-0.094	0.000	0.000	0.000	0.000
172	A	194	VAL	0	0.041	0.029	48.855	0.005	0.005	0.000	0.000	0.000	0.000
173	A	195	PRO	0	-0.061	-0.048	47.417	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	196	GLU	-1	-0.810	-0.899	50.639	0.100	0.100	0.000	0.000	0.000	0.000
175	A	197	GLY	0	0.111	0.070	52.276	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	198	ALA	0	-0.108	-0.045	48.385	0.005	0.005	0.000	0.000	0.000	0.000
177	A	199	PHE	0	0.049	-0.005	46.535	0.007	0.007	0.000	0.000	0.000	0.000
178	A	200	ASP	-1	-0.815	-0.902	49.672	0.106	0.106	0.000	0.000	0.000	0.000
179	A	201	LYS	1	0.828	0.912	47.801	-0.125	-0.125	0.000	0.000	0.000	0.000
180	A	202	LEU	0	-0.043	-0.014	45.042	0.005	0.005	0.000	0.000	0.000	0.000
181	A	203	THR	0	0.058	0.006	48.296	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	204	GLU	-1	-0.850	-0.887	46.826	0.111	0.111	0.000	0.000	0.000	0.000
183	A	205	LEU	0	-0.059	-0.008	44.771	0.004	0.004	0.000	0.000	0.000	0.000
184	A	206	LYS	1	0.934	0.962	46.609	-0.116	-0.116	0.000	0.000	0.000	0.000
185	A	207	THR	0	-0.011	-0.017	44.905	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	208	LEU	0	0.018	0.012	45.710	0.008	0.008	0.000	0.000	0.000	0.000
187	A	209	LYS	1	0.863	0.951	43.436	-0.120	-0.120	0.000	0.000	0.000	0.000
188	A	210	LEU	0	0.044	0.010	45.407	0.007	0.007	0.000	0.000	0.000	0.000
189	A	211	ASP	-1	-0.796	-0.898	46.768	0.101	0.101	0.000	0.000	0.000	0.000
190	A	212	ASN	0	-0.011	-0.009	46.111	0.007	0.007	0.000	0.000	0.000	0.000
191	A	213	ASN	0	-0.053	-0.027	45.490	0.008	0.008	0.000	0.000	0.000	0.000
192	A	214	GLN	0	0.021	-0.006	48.623	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	215	LEU	0	-0.026	0.003	50.006	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	216	LYS	1	0.783	0.903	53.204	-0.068	-0.068	0.000	0.000	0.000	0.000
195	A	217	ARG	1	0.972	0.977	55.469	-0.084	-0.084	0.000	0.000	0.000	0.000
196	A	218	VAL	0	-0.036	-0.010	53.531	0.004	0.004	0.000	0.000	0.000	0.000
197	A	219	PRO	0	-0.061	-0.043	54.562	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	220	GLU	-1	-0.894	-0.948	57.479	0.069	0.069	0.000	0.000	0.000	0.000
199	A	221	GLY	0	0.062	0.029	59.154	0.002	0.002	0.000	0.000	0.000	0.000
200	A	222	ALA	0	-0.052	-0.022	54.080	0.003	0.003	0.000	0.000	0.000	0.000
201	A	223	PHE	0	-0.001	-0.024	52.050	0.005	0.005	0.000	0.000	0.000	0.000
202	A	224	ASP	-1	-0.797	-0.865	55.325	0.080	0.080	0.000	0.000	0.000	0.000
203	A	225	SER	0	-0.042	-0.034	53.108	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	226	LEU	0	-0.087	-0.034	49.982	0.004	0.004	0.000	0.000	0.000	0.000
205	A	227	GLU	-1	-0.766	-0.878	53.555	0.078	0.078	0.000	0.000	0.000	0.000
206	A	228	LYS	1	0.772	0.860	51.773	-0.102	-0.102	0.000	0.000	0.000	0.000
207	A	229	LEU	0	-0.033	0.001	49.671	0.003	0.003	0.000	0.000	0.000	0.000
208	A	230	LYS	1	0.827	0.902	50.940	-0.084	-0.084	0.000	0.000	0.000	0.000
209	A	231	MET	0	-0.028	0.007	47.594	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	232	LEU	0	0.018	0.005	49.694	0.006	0.006	0.000	0.000	0.000	0.000
211	A	233	GLN	0	-0.022	0.006	47.505	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	234	LEU	0	0.025	-0.004	50.092	0.004	0.004	0.000	0.000	0.000	0.000
213	A	235	GLN	0	0.106	0.051	48.682	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	236	GLU	-1	-0.932	-0.970	50.080	0.074	0.074	0.000	0.000	0.000	0.000
215	A	237	ASN	0	-0.015	-0.015	50.018	0.006	0.006	0.000	0.000	0.000	0.000
216	A	238	PRO	0	0.007	0.039	53.380	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	239	TRP	0	0.004	-0.012	53.391	0.000	0.000	0.000	0.000	0.000	0.000
218	A	240	ASP	-1	-0.779	-0.908	58.624	0.062	0.062	0.000	0.000	0.000	0.000
219	A	241	CYS	0	-0.068	-0.027	61.988	0.001	0.001	0.000	0.000	0.000	0.000
220	A	242	THR	0	-0.018	-0.019	64.776	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	243	CYS	0	-0.042	0.007	64.789	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	244	ASN	0	0.020	0.001	66.082	0.001	0.001	0.000	0.000	0.000	0.000
223	A	245	GLY	0	0.012	0.005	63.173	0.001	0.001	0.000	0.000	0.000	0.000
224	A	246	ILE	0	0.001	-0.017	60.175	0.003	0.003	0.000	0.000	0.000	0.000
225	A	247	ILE	0	-0.006	0.001	62.509	0.001	0.001	0.000	0.000	0.000	0.000
226	A	248	TYR	0	-0.007	-0.015	57.947	0.000	0.000	0.000	0.000	0.000	0.000
227	A	249	MET	0	-0.009	0.004	57.002	0.002	0.002	0.000	0.000	0.000	0.000
228	A	250	ALA	0	0.030	0.019	60.392	0.000	0.000	0.000	0.000	0.000	0.000
229	A	251	LYS	1	0.829	0.892	63.119	-0.056	-0.056	0.000	0.000	0.000	0.000
230	A	252	TRP	0	0.007	0.010	55.323	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	253	LEU	0	-0.007	-0.017	56.600	0.001	0.001	0.000	0.000	0.000	0.000
232	A	254	LYS	1	0.957	0.977	60.414	-0.053	-0.053	0.000	0.000	0.000	0.000
233	A	255	LYS	1	0.845	0.927	60.976	-0.074	-0.074	0.000	0.000	0.000	0.000
234	A	256	LYS	1	0.768	0.848	57.685	-0.080	-0.080	0.000	0.000	0.000	0.000
235	A	257	ALA	0	-0.022	-0.010	60.013	0.002	0.002	0.000	0.000	0.000	0.000
236	A	258	ASP	-1	-0.904	-0.939	61.928	0.057	0.057	0.000	0.000	0.000	0.000
237	A	259	GLU	-1	-0.832	-0.890	60.095	0.075	0.075	0.000	0.000	0.000	0.000
238	A	260	GLY	0	-0.003	-0.001	59.662	0.002	0.002	0.000	0.000	0.000	0.000
239	A	261	LEU	0	-0.090	-0.026	53.470	0.003	0.003	0.000	0.000	0.000	0.000
240	A	262	GLY	0	0.073	0.018	54.324	0.002	0.002	0.000	0.000	0.000	0.000
241	A	263	GLY	0	0.048	0.017	53.577	0.004	0.004	0.000	0.000	0.000	0.000
242	A	264	VAL	0	-0.030	-0.002	54.606	0.000	0.000	0.000	0.000	0.000	0.000
243	A	265	ASP	-1	-0.899	-0.955	57.399	0.067	0.067	0.000	0.000	0.000	0.000
244	A	266	THR	0	-0.017	-0.026	53.067	0.000	0.000	0.000	0.000	0.000	0.000
245	A	267	ALA	0	-0.006	0.011	55.918	0.000	0.000	0.000	0.000	0.000	0.000
246	A	268	GLY	0	0.064	0.037	57.302	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	269	CYS	0	-0.068	-0.028	59.218	0.002	0.002	0.000	0.000	0.000	0.000
248	A	270	GLU	-1	-0.852	-0.942	58.474	0.060	0.060	0.000	0.000	0.000	0.000
249	A	271	LYS	1	0.909	0.942	60.744	-0.050	-0.050	0.000	0.000	0.000	0.000
250	A	272	GLY	0	0.020	0.013	64.169	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	273	GLY	0	-0.025	0.009	63.299	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	274	LYS	1	0.849	0.924	63.304	-0.048	-0.048	0.000	0.000	0.000	0.000
253	A	275	ALA	0	0.070	0.039	61.882	0.002	0.002	0.000	0.000	0.000	0.000
254	A	276	VAL	0	-0.009	-0.041	59.645	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	277	LEU	0	-0.016	0.000	61.064	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	278	GLU	-1	-0.872	-0.939	63.680	0.048	0.048	0.000	0.000	0.000	0.000
257	A	279	ILE	0	-0.071	-0.022	65.092	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	280	THR	0	-0.023	-0.019	67.566	0.000	0.000	0.000	0.000	0.000	0.000
259	A	281	GLU	-1	-0.754	-0.887	70.167	0.053	0.053	0.000	0.000	0.000	0.000
260	A	282	LYS	1	0.898	0.956	71.627	-0.043	-0.043	0.000	0.000	0.000	0.000
261	A	283	ASP	-1	-0.882	-0.942	69.898	0.045	0.045	0.000	0.000	0.000	0.000
262	A	284	ALA	0	0.011	0.000	67.974	0.000	0.000	0.000	0.000	0.000	0.000
263	A	285	ALA	0	-0.011	0.008	69.831	0.001	0.001	0.000	0.000	0.000	0.000
264	A	286	SER	0	0.001	-0.018	70.171	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	287	ASP	-1	-0.824	-0.888	68.909	0.056	0.056	0.000	0.000	0.000	0.000
266	A	288	CYS	0	-0.113	-0.047	67.917	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	289	VAL	0	0.000	-0.006	62.858	0.002	0.002	0.000	0.000	0.000	0.000
268	A	290	SER	0	0.039	0.023	59.858	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	291	PRO	0	-0.048	-0.028	59.987	0.000	0.000	0.000	0.000	0.000	0.000
270	A	292	ASN	0	-0.013	0.010	59.845	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)