FMO DATABASE

FMODB ID: QN11Y

Calculation Name: 2O6Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3558074.769003
FMO2-HF: Nuclear repulsion	3452297.506943
FMO2-HF: Total energy	-105777.26206
FMO2-MP2: Total energy	-106085.159681

3D Structure Molmil

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.
-7.161	-5.327	-0.026	-0.694	-1.112	0

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 : -0.037 / q_NPA : -0.038

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].
3	A	25	ALA	0	0.037	0.035	3.812	1.650	3.383	-0.024	-0.691	-1.018
4	A	26	LEU	0	0.028	0.007	5.483	-1.417	-1.400	-0.001	-0.001	-0.014
5	A	27	CYS	0	0.018	-0.020	8.468	-0.601	-0.601	0.000	0.000	0.000
6	A	28	LYS	1	0.968	1.003	10.588	-0.575	-0.575	0.000	0.000	0.000
7	A	29	LYS	1	0.871	0.930	12.270	-1.064	-1.064	0.000	0.000	0.000
8	A	30	ASP	-1	-0.869	-0.922	8.308	1.602	1.602	0.000	0.000	0.000
9	A	31	GLY	0	0.000	0.001	8.572	0.199	0.199	0.000	0.000	0.000
10	A	32	GLY	0	-0.003	0.010	9.366	-0.094	-0.094	0.000	0.000	0.000
11	A	33	VAL	0	-0.002	-0.016	9.906	-0.367	-0.367	0.000	0.000	0.000
12	A	34	CYS	0	-0.046	-0.016	12.436	-0.216	-0.216	0.000	0.000	0.000
13	A	35	SER	0	0.034	0.035	13.699	0.081	0.081	0.000	0.000	0.000
14	A	36	CYS	0	-0.056	-0.032	13.506	0.114	0.114	0.000	0.000	0.000
15	A	37	ASN	0	-0.033	-0.007	16.033	-0.057	-0.057	0.000	0.000	0.000
16	A	38	ASN	0	0.069	0.006	15.283	0.110	0.110	0.000	0.000	0.000
17	A	39	ASN	0	0.064	0.041	18.017	0.011	0.011	0.000	0.000	0.000
18	A	40	LYS	1	0.917	0.977	21.130	-0.478	-0.478	0.000	0.000	0.000
19	A	41	ASN	0	-0.033	-0.004	18.214	-0.014	-0.014	0.000	0.000	0.000
20	A	42	SER	0	-0.021	-0.020	18.649	-0.028	-0.028	0.000	0.000	0.000
21	A	43	VAL	0	0.046	-0.001	13.750	0.060	0.060	0.000	0.000	0.000
22	A	44	ASP	-1	-0.829	-0.878	16.340	0.622	0.622	0.000	0.000	0.000
23	A	45	CYS	0	-0.081	-0.053	14.070	0.129	0.129	0.000	0.000	0.000
24	A	46	SER	0	-0.034	-0.020	16.702	-0.036	-0.036	0.000	0.000	0.000
25	A	47	SER	0	0.059	0.020	20.227	-0.020	-0.020	0.000	0.000	0.000
26	A	48	LYS	1	0.842	0.939	16.095	-0.775	-0.775	0.000	0.000	0.000
27	A	49	LYS	1	0.894	0.939	16.699	-0.336	-0.336	0.000	0.000	0.000
28	A	50	LEU	0	0.035	0.017	13.118	-0.009	-0.009	0.000	0.000	0.000
29	A	51	THR	0	0.053	0.008	14.760	-0.072	-0.072	0.000	0.000	0.000
30	A	52	ALA	0	-0.025	-0.009	11.948	-0.058	-0.058	0.000	0.000	0.000
31	A	53	ILE	0	-0.040	-0.007	12.526	0.025	0.025	0.000	0.000	0.000
32	A	54	PRO	0	0.063	0.026	9.304	0.131	0.131	0.000	0.000	0.000
33	A	55	SER	0	0.041	0.005	6.539	-0.077	-0.077	0.000	0.000	0.000
34	A	56	ASN	0	-0.022	-0.017	4.726	-2.158	-2.074	-0.001	-0.002	-0.080
35	A	57	ILE	0	-0.016	-0.003	8.080	-0.033	-0.033	0.000	0.000	0.000
36	A	58	PRO	0	0.055	0.034	10.982	-0.171	-0.171	0.000	0.000	0.000
37	A	59	ALA	0	0.030	0.001	12.719	-0.105	-0.105	0.000	0.000	0.000
38	A	60	ASP	-1	-0.914	-0.967	15.634	0.529	0.529	0.000	0.000	0.000
39	A	61	THR	0	-0.087	-0.050	15.204	-0.054	-0.054	0.000	0.000	0.000
40	A	62	LYS	1	0.976	0.992	17.883	-0.521	-0.521	0.000	0.000	0.000
41	A	63	LYS	1	0.937	0.993	20.337	-0.611	-0.611	0.000	0.000	0.000
42	A	64	LEU	0	0.014	-0.001	16.199	0.075	0.075	0.000	0.000	0.000
43	A	65	ASP	-1	-0.862	-0.949	18.787	0.512	0.512	0.000	0.000	0.000
44	A	66	LEU	0	0.004	-0.012	15.472	0.087	0.087	0.000	0.000	0.000
45	A	67	GLN	0	0.008	0.035	19.285	-0.041	-0.041	0.000	0.000	0.000
46	A	68	SER	0	0.003	-0.004	21.837	0.034	0.034	0.000	0.000	0.000
47	A	69	ASN	0	-0.089	-0.055	18.410	0.039	0.039	0.000	0.000	0.000
48	A	70	LYS	1	0.871	0.927	19.384	-0.498	-0.498	0.000	0.000	0.000
49	A	71	LEU	0	0.061	0.031	16.473	0.022	0.022	0.000	0.000	0.000
50	A	72	SER	0	0.026	-0.005	19.803	-0.023	-0.023	0.000	0.000	0.000
51	A	73	SER	0	0.028	-0.006	19.303	-0.038	-0.038	0.000	0.000	0.000
52	A	74	LEU	0	-0.003	-0.001	18.293	0.049	0.049	0.000	0.000	0.000
53	A	75	PRO	0	0.011	0.036	14.585	-0.076	-0.076	0.000	0.000	0.000
54	A	76	SER	0	0.075	0.001	17.749	-0.011	-0.011	0.000	0.000	0.000
55	A	77	LYS	1	0.908	0.932	17.451	-0.352	-0.352	0.000	0.000	0.000
56	A	78	ALA	0	0.024	0.027	15.337	0.063	0.063	0.000	0.000	0.000
57	A	79	PHE	0	0.018	-0.004	15.582	0.109	0.109	0.000	0.000	0.000
58	A	80	HIS	0	-0.029	0.011	18.014	0.020	0.020	0.000	0.000	0.000
59	A	81	ARG	1	0.934	0.991	11.094	-1.479	-1.479	0.000	0.000	0.000
60	A	82	LEU	0	-0.030	-0.001	15.020	-0.026	-0.026	0.000	0.000	0.000
61	A	83	THR	0	0.038	0.014	18.701	-0.058	-0.058	0.000	0.000	0.000
62	A	84	LYS	1	0.928	0.955	20.904	-0.493	-0.493	0.000	0.000	0.000
63	A	85	LEU	0	-0.033	0.007	19.261	-0.006	-0.006	0.000	0.000	0.000
64	A	86	ARG	1	0.940	0.964	22.383	-0.411	-0.411	0.000	0.000	0.000
65	A	87	LEU	0	-0.017	0.005	23.963	-0.027	-0.027	0.000	0.000	0.000
66	A	88	LEU	0	0.004	0.005	20.396	0.064	0.064	0.000	0.000	0.000
67	A	89	TYR	0	-0.022	-0.003	22.573	-0.037	-0.037	0.000	0.000	0.000
68	A	90	LEU	0	-0.007	-0.020	20.183	0.056	0.056	0.000	0.000	0.000
69	A	91	ASN	0	0.024	0.004	23.272	0.017	0.017	0.000	0.000	0.000
70	A	92	ASP	-1	-0.814	-0.882	24.827	0.397	0.397	0.000	0.000	0.000
71	A	93	ASN	0	-0.069	-0.039	21.329	0.036	0.036	0.000	0.000	0.000
72	A	94	LYS	1	0.917	0.967	23.203	-0.393	-0.393	0.000	0.000	0.000
73	A	95	LEU	0	-0.006	0.021	21.371	-0.005	-0.005	0.000	0.000	0.000
74	A	96	GLN	0	0.063	0.020	24.947	-0.030	-0.030	0.000	0.000	0.000
75	A	97	THR	0	-0.017	-0.021	25.272	-0.022	-0.022	0.000	0.000	0.000
76	A	98	LEU	0	0.018	0.010	24.478	0.040	0.040	0.000	0.000	0.000
77	A	99	PRO	0	-0.006	0.011	21.670	-0.036	-0.036	0.000	0.000	0.000
78	A	100	ALA	0	0.068	0.003	24.980	0.009	0.009	0.000	0.000	0.000
79	A	101	GLY	0	0.009	-0.003	25.412	-0.011	-0.011	0.000	0.000	0.000
80	A	102	ILE	0	-0.023	-0.017	20.961	0.019	0.019	0.000	0.000	0.000
81	A	103	PHE	0	0.045	0.005	22.200	0.044	0.044	0.000	0.000	0.000
82	A	104	LYS	1	0.889	0.958	24.772	-0.287	-0.287	0.000	0.000	0.000
83	A	105	GLU	-1	-0.812	-0.926	22.083	0.347	0.347	0.000	0.000	0.000
84	A	106	LEU	0	-0.044	0.008	21.170	0.003	0.003	0.000	0.000	0.000
85	A	107	LYS	1	0.959	0.969	24.770	-0.283	-0.283	0.000	0.000	0.000
86	A	108	ASN	0	-0.077	-0.033	25.757	-0.046	-0.046	0.000	0.000	0.000
87	A	109	LEU	0	-0.017	0.003	24.528	0.008	0.008	0.000	0.000	0.000
88	A	110	GLU	-1	-0.928	-0.978	27.399	0.298	0.298	0.000	0.000	0.000
89	A	111	THR	0	-0.019	-0.009	28.407	-0.025	-0.025	0.000	0.000	0.000
90	A	112	LEU	0	-0.008	0.000	25.511	0.039	0.039	0.000	0.000	0.000
91	A	113	TRP	0	-0.055	-0.020	26.747	-0.021	-0.021	0.000	0.000	0.000
92	A	114	VAL	0	-0.002	-0.011	25.759	0.039	0.039	0.000	0.000	0.000
93	A	115	THR	0	0.008	0.013	27.676	-0.009	-0.009	0.000	0.000	0.000
94	A	116	ASP	-1	-0.898	-0.947	28.479	0.309	0.309	0.000	0.000	0.000
95	A	117	ASN	0	-0.038	-0.012	25.811	0.044	0.044	0.000	0.000	0.000
96	A	118	LYS	1	0.925	0.954	28.252	-0.296	-0.296	0.000	0.000	0.000
97	A	119	LEU	0	0.003	0.012	27.294	-0.006	-0.006	0.000	0.000	0.000
98	A	120	GLN	0	0.035	0.022	30.507	-0.017	-0.017	0.000	0.000	0.000
99	A	121	ALA	0	-0.035	-0.024	32.259	-0.016	-0.016	0.000	0.000	0.000
100	A	122	LEU	0	0.004	0.007	31.314	0.020	0.020	0.000	0.000	0.000
101	A	123	PRO	0	-0.019	-0.005	28.529	-0.020	-0.020	0.000	0.000	0.000
102	A	124	ILE	0	0.052	0.007	31.790	0.006	0.006	0.000	0.000	0.000
103	A	125	GLY	0	0.090	0.061	32.803	-0.008	-0.008	0.000	0.000	0.000
104	A	126	VAL	0	-0.107	-0.054	27.860	0.012	0.012	0.000	0.000	0.000
105	A	127	PHE	0	0.017	-0.002	29.105	0.027	0.027	0.000	0.000	0.000
106	A	128	ASP	-1	-0.892	-0.943	31.528	0.215	0.215	0.000	0.000	0.000
107	A	129	GLN	0	-0.038	-0.032	28.798	-0.010	-0.010	0.000	0.000	0.000
108	A	130	LEU	0	-0.026	0.008	27.397	0.007	0.007	0.000	0.000	0.000
109	A	131	VAL	0	0.040	0.017	30.926	-0.011	-0.011	0.000	0.000	0.000
110	A	132	ASN	0	-0.056	-0.060	30.967	-0.028	-0.028	0.000	0.000	0.000
111	A	133	LEU	0	-0.032	0.007	29.954	0.005	0.005	0.000	0.000	0.000
112	A	134	ALA	0	0.034	0.014	32.651	-0.018	-0.018	0.000	0.000	0.000
113	A	135	GLU	-1	-0.795	-0.884	32.702	0.267	0.267	0.000	0.000	0.000
114	A	136	LEU	0	-0.014	-0.020	31.032	0.023	0.023	0.000	0.000	0.000
115	A	137	ARG	1	0.854	0.931	31.668	-0.295	-0.295	0.000	0.000	0.000
116	A	138	LEU	0	-0.004	-0.017	30.851	0.022	0.022	0.000	0.000	0.000
117	A	139	ASP	-1	-0.778	-0.866	32.899	0.234	0.234	0.000	0.000	0.000
118	A	140	ARG	1	0.963	0.970	33.048	-0.195	-0.195	0.000	0.000	0.000
119	A	141	ASN	0	-0.056	-0.032	30.560	0.030	0.030	0.000	0.000	0.000
120	A	142	GLN	0	0.051	0.023	33.260	-0.015	-0.015	0.000	0.000	0.000
121	A	143	LEU	0	-0.046	-0.019	33.311	-0.006	-0.006	0.000	0.000	0.000
122	A	144	LYS	1	1.027	1.015	36.405	-0.151	-0.151	0.000	0.000	0.000
123	A	145	SER	0	-0.071	-0.052	38.557	-0.014	-0.014	0.000	0.000	0.000
124	A	146	LEU	0	0.011	0.012	37.479	0.011	0.011	0.000	0.000	0.000
125	A	147	PRO	0	-0.004	0.002	35.410	-0.011	-0.011	0.000	0.000	0.000
126	A	148	PRO	0	0.015	-0.010	38.748	0.003	0.003	0.000	0.000	0.000
127	A	149	ARG	1	0.907	0.944	39.698	-0.156	-0.156	0.000	0.000	0.000
128	A	150	VAL	0	-0.011	0.005	34.564	0.006	0.006	0.000	0.000	0.000
129	A	151	PHE	0	0.018	-0.006	35.602	0.015	0.015	0.000	0.000	0.000
130	A	152	ASP	-1	-0.804	-0.894	37.822	0.160	0.160	0.000	0.000	0.000
131	A	153	SER	0	0.002	-0.002	35.174	-0.011	-0.011	0.000	0.000	0.000
132	A	154	LEU	0	-0.058	-0.014	33.603	0.008	0.008	0.000	0.000	0.000
133	A	155	THR	0	0.040	0.010	37.009	-0.005	-0.005	0.000	0.000	0.000
134	A	156	LYS	1	0.907	0.964	35.840	-0.226	-0.226	0.000	0.000	0.000
135	A	157	LEU	0	-0.036	0.008	35.250	0.005	0.005	0.000	0.000	0.000
136	A	158	THR	0	-0.043	-0.029	37.801	-0.013	-0.013	0.000	0.000	0.000
137	A	159	TYR	0	0.010	0.007	36.232	-0.007	-0.007	0.000	0.000	0.000
138	A	160	LEU	0	0.037	0.016	36.424	0.014	0.014	0.000	0.000	0.000
139	A	161	SER	0	-0.078	-0.071	36.060	-0.010	-0.010	0.000	0.000	0.000
140	A	162	LEU	0	0.012	-0.009	36.255	0.013	0.013	0.000	0.000	0.000
141	A	163	GLY	0	0.048	0.020	38.032	-0.007	-0.007	0.000	0.000	0.000
142	A	164	TYR	0	-0.060	-0.010	37.461	0.013	0.013	0.000	0.000	0.000
143	A	165	ASN	0	-0.001	0.007	35.607	0.020	0.020	0.000	0.000	0.000
144	A	166	GLU	-1	-0.863	-0.924	38.738	0.155	0.155	0.000	0.000	0.000
145	A	167	LEU	0	-0.038	-0.014	39.445	-0.007	-0.007	0.000	0.000	0.000
146	A	168	GLN	0	0.059	0.017	42.641	-0.007	-0.007	0.000	0.000	0.000
147	A	169	SER	0	-0.073	-0.045	45.289	-0.008	-0.008	0.000	0.000	0.000
148	A	170	LEU	0	0.043	0.020	43.173	0.007	0.007	0.000	0.000	0.000
149	A	171	PRO	0	-0.017	0.000	42.260	-0.008	-0.008	0.000	0.000	0.000
150	A	172	LYS	1	0.999	0.976	45.504	-0.101	-0.101	0.000	0.000	0.000
151	A	173	GLY	0	0.087	0.047	46.943	0.001	0.001	0.000	0.000	0.000
152	A	174	VAL	0	-0.067	-0.024	41.913	0.004	0.004	0.000	0.000	0.000
153	A	175	PHE	0	0.013	-0.010	41.613	0.009	0.009	0.000	0.000	0.000
154	A	176	ASP	-1	-0.875	-0.917	44.178	0.129	0.129	0.000	0.000	0.000
155	A	177	LYS	1	0.927	0.963	41.876	-0.141	-0.141	0.000	0.000	0.000
156	A	178	LEU	0	-0.009	-0.003	40.149	0.004	0.004	0.000	0.000	0.000
157	A	179	THR	0	0.027	0.010	42.688	-0.002	-0.002	0.000	0.000	0.000
158	A	180	SER	0	-0.030	-0.014	41.900	-0.004	-0.004	0.000	0.000	0.000
159	A	181	LEU	0	-0.061	-0.018	40.556	0.005	0.005	0.000	0.000	0.000
160	A	182	LYS	1	0.864	0.948	42.347	-0.166	-0.166	0.000	0.000	0.000
161	A	183	GLU	-1	-0.790	-0.885	41.234	0.176	0.176	0.000	0.000	0.000
162	A	184	LEU	0	0.032	0.022	41.516	0.009	0.009	0.000	0.000	0.000
163	A	185	ARG	1	0.735	0.855	39.706	-0.199	-0.199	0.000	0.000	0.000
164	A	186	LEU	0	0.027	-0.007	41.233	0.008	0.008	0.000	0.000	0.000
165	A	187	TYR	0	0.001	0.020	39.372	0.000	0.000	0.000	0.000	0.000
166	A	188	ASN	0	-0.001	-0.001	42.052	0.005	0.005	0.000	0.000	0.000
167	A	189	ASN	0	-0.052	-0.012	40.928	0.012	0.012	0.000	0.000	0.000
168	A	190	GLN	0	0.030	0.013	43.780	-0.005	-0.005	0.000	0.000	0.000
169	A	191	LEU	0	-0.055	-0.018	44.778	-0.005	-0.005	0.000	0.000	0.000
170	A	192	LYS	1	0.930	0.970	48.121	-0.116	-0.116	0.000	0.000	0.000
171	A	193	ARG	1	0.920	0.948	50.626	-0.104	-0.104	0.000	0.000	0.000
172	A	194	VAL	0	0.028	0.032	49.413	0.005	0.005	0.000	0.000	0.000
173	A	195	PRO	0	-0.068	-0.055	48.064	-0.005	-0.005	0.000	0.000	0.000
174	A	196	GLU	-1	-0.930	-0.969	51.335	0.092	0.092	0.000	0.000	0.000
175	A	197	GLY	0	0.118	0.073	52.896	-0.002	-0.002	0.000	0.000	0.000
176	A	198	ALA	0	-0.106	-0.056	48.349	0.003	0.003	0.000	0.000	0.000
177	A	199	PHE	0	0.041	-0.014	47.238	0.007	0.007	0.000	0.000	0.000
178	A	200	ASP	-1	-0.829	-0.903	50.104	0.104	0.104	0.000	0.000	0.000
179	A	201	LYS	1	0.897	0.956	48.228	-0.113	-0.113	0.000	0.000	0.000
180	A	202	LEU	0	-0.052	-0.012	45.355	0.005	0.005	0.000	0.000	0.000
181	A	203	THR	0	0.058	-0.013	48.504	0.000	0.000	0.000	0.000	0.000
182	A	204	GLU	-1	-0.907	-0.928	46.966	0.123	0.123	0.000	0.000	0.000
183	A	205	LEU	0	-0.029	-0.005	45.193	0.006	0.006	0.000	0.000	0.000
184	A	206	LYS	1	0.912	0.961	47.034	-0.141	-0.141	0.000	0.000	0.000
185	A	207	THR	0	-0.008	0.006	45.353	-0.007	-0.007	0.000	0.000	0.000
186	A	208	LEU	0	0.046	0.024	45.987	0.007	0.007	0.000	0.000	0.000
187	A	209	LYS	1	0.875	0.932	43.691	-0.161	-0.161	0.000	0.000	0.000
188	A	210	LEU	0	0.031	0.004	45.827	0.006	0.006	0.000	0.000	0.000
189	A	211	ASP	-1	-0.862	-0.920	47.131	0.139	0.139	0.000	0.000	0.000
190	A	212	ASN	0	0.020	-0.014	46.699	0.008	0.008	0.000	0.000	0.000
191	A	213	ASN	0	-0.043	-0.014	46.173	0.010	0.010	0.000	0.000	0.000
192	A	214	GLN	0	-0.024	-0.029	48.952	0.000	0.000	0.000	0.000	0.000
193	A	215	LEU	0	-0.020	0.005	50.383	-0.003	-0.003	0.000	0.000	0.000
194	A	216	LYS	1	0.955	0.993	53.790	-0.088	-0.088	0.000	0.000	0.000
195	A	217	ARG	1	1.025	0.999	56.412	-0.093	-0.093	0.000	0.000	0.000
196	A	218	VAL	0	-0.054	-0.019	54.364	0.003	0.003	0.000	0.000	0.000
197	A	219	PRO	0	-0.063	-0.038	55.019	-0.004	-0.004	0.000	0.000	0.000
198	A	220	GLU	-1	-0.889	-0.953	58.093	0.076	0.076	0.000	0.000	0.000
199	A	221	GLY	0	0.075	0.031	59.551	0.000	0.000	0.000	0.000	0.000
200	A	222	ALA	0	-0.066	-0.024	54.674	0.003	0.003	0.000	0.000	0.000
201	A	223	PHE	0	-0.023	-0.050	52.404	0.006	0.006	0.000	0.000	0.000
202	A	224	ASP	-1	-0.851	-0.923	55.900	0.088	0.088	0.000	0.000	0.000
203	A	225	SER	0	0.035	0.029	53.320	-0.001	-0.001	0.000	0.000	0.000
204	A	226	LEU	0	-0.082	-0.028	50.566	0.004	0.004	0.000	0.000	0.000
205	A	227	GLU	-1	-0.902	-0.945	53.831	0.093	0.093	0.000	0.000	0.000
206	A	228	LYS	1	0.815	0.900	52.250	-0.111	-0.111	0.000	0.000	0.000
207	A	229	LEU	0	-0.009	-0.001	50.302	0.006	0.006	0.000	0.000	0.000
208	A	230	LYS	1	0.863	0.920	50.787	-0.116	-0.116	0.000	0.000	0.000
209	A	231	MET	0	-0.031	0.015	48.855	-0.002	-0.002	0.000	0.000	0.000
210	A	232	LEU	0	0.003	-0.003	50.051	0.005	0.005	0.000	0.000	0.000
211	A	233	GLN	0	-0.003	0.004	47.836	-0.005	-0.005	0.000	0.000	0.000
212	A	234	LEU	0	0.065	0.013	50.224	0.003	0.003	0.000	0.000	0.000
213	A	235	GLN	0	0.119	0.063	50.242	-0.004	-0.004	0.000	0.000	0.000
214	A	236	GLU	-1	-0.940	-0.960	50.402	0.113	0.113	0.000	0.000	0.000
215	A	237	ASN	0	-0.018	-0.016	50.751	0.005	0.005	0.000	0.000	0.000
216	A	238	PRO	0	-0.003	0.009	53.838	-0.003	-0.003	0.000	0.000	0.000
217	A	239	TRP	0	-0.043	-0.019	54.074	-0.003	-0.003	0.000	0.000	0.000
218	A	240	ASP	-1	-0.833	-0.933	59.039	0.077	0.077	0.000	0.000	0.000
219	A	241	CYS	0	-0.117	-0.064	62.351	0.000	0.000	0.000	0.000	0.000
220	A	242	THR	0	-0.030	-0.035	65.134	-0.002	-0.002	0.000	0.000	0.000
221	A	243	CYS	0	0.030	0.026	65.224	-0.001	-0.001	0.000	0.000	0.000
222	A	244	ASN	0	0.039	0.058	66.191	0.002	0.002	0.000	0.000	0.000
223	A	245	GLY	0	0.025	0.013	63.756	0.001	0.001	0.000	0.000	0.000
224	A	246	ILE	0	-0.004	-0.006	60.711	0.004	0.004	0.000	0.000	0.000
225	A	247	ILE	0	0.022	-0.001	63.136	0.002	0.002	0.000	0.000	0.000
226	A	248	TYR	0	-0.003	0.042	58.291	0.001	0.001	0.000	0.000	0.000
227	A	249	MET	0	-0.008	-0.002	57.873	0.002	0.002	0.000	0.000	0.000
228	A	250	ALA	0	0.062	0.038	60.906	0.002	0.002	0.000	0.000	0.000
229	A	251	LYS	1	0.930	0.966	63.708	-0.068	-0.068	0.000	0.000	0.000
230	A	252	TRP	0	0.016	0.007	55.747	0.000	0.000	0.000	0.000	0.000
231	A	253	LEU	0	0.037	0.003	57.248	0.001	0.001	0.000	0.000	0.000
232	A	254	LYS	1	0.980	0.987	60.942	-0.068	-0.068	0.000	0.000	0.000
233	A	255	LYS	1	0.912	0.965	62.300	-0.082	-0.082	0.000	0.000	0.000
234	A	256	LYS	1	0.869	0.936	58.210	-0.094	-0.094	0.000	0.000	0.000
235	A	257	ALA	0	-0.018	-0.009	60.668	0.002	0.002	0.000	0.000	0.000
236	A	258	ASP	-1	-0.895	-0.939	62.036	0.075	0.075	0.000	0.000	0.000
237	A	259	GLU	-1	-0.979	-0.995	60.907	0.088	0.088	0.000	0.000	0.000
238	A	260	GLY	0	-0.020	-0.007	60.044	0.002	0.002	0.000	0.000	0.000
239	A	261	LEU	0	-0.134	-0.044	54.339	0.004	0.004	0.000	0.000	0.000
240	A	262	GLY	0	0.090	0.037	54.980	0.003	0.003	0.000	0.000	0.000
241	A	263	GLY	0	0.070	0.006	54.083	0.004	0.004	0.000	0.000	0.000
242	A	264	VAL	0	-0.049	0.015	54.993	-0.001	-0.001	0.000	0.000	0.000
243	A	265	ASP	-1	-0.874	-0.940	58.075	0.094	0.094	0.000	0.000	0.000
244	A	266	THR	0	-0.059	-0.080	53.330	0.000	0.000	0.000	0.000	0.000
245	A	267	ALA	0	-0.025	0.000	56.117	0.001	0.001	0.000	0.000	0.000
246	A	268	GLY	0	0.052	0.017	57.368	-0.003	-0.003	0.000	0.000	0.000
247	A	269	CYS	0	-0.049	-0.019	59.252	0.001	0.001	0.000	0.000	0.000
248	A	270	GLU	-1	-0.928	-0.958	58.899	0.084	0.084	0.000	0.000	0.000
249	A	271	LYS	1	0.941	0.966	60.971	-0.068	-0.068	0.000	0.000	0.000
250	A	272	GLY	0	-0.008	-0.013	64.503	-0.001	-0.001	0.000	0.000	0.000
251	A	273	GLY	0	0.030	0.035	63.746	-0.002	-0.002	0.000	0.000	0.000
252	A	274	LYS	1	0.926	0.967	63.647	-0.064	-0.064	0.000	0.000	0.000
253	A	275	ALA	0	0.091	0.040	62.075	0.002	0.002	0.000	0.000	0.000
254	A	276	VAL	0	0.014	-0.012	60.003	-0.002	-0.002	0.000	0.000	0.000
255	A	277	LEU	0	-0.066	-0.020	61.209	-0.002	-0.002	0.000	0.000	0.000
256	A	278	GLU	-1	-0.905	-0.974	63.678	0.070	0.070	0.000	0.000	0.000
257	A	279	ILE	0	-0.075	-0.021	65.719	-0.003	-0.003	0.000	0.000	0.000
258	A	280	THR	0	-0.037	-0.016	67.892	0.000	0.000	0.000	0.000	0.000
259	A	281	GLU	-1	-0.927	-0.984	70.224	0.063	0.063	0.000	0.000	0.000
260	A	282	LYS	1	0.937	0.975	71.895	-0.055	-0.055	0.000	0.000	0.000
261	A	283	ASP	-1	-0.904	-0.981	70.441	0.060	0.060	0.000	0.000	0.000
262	A	284	ALA	0	-0.022	0.011	68.031	0.001	0.001	0.000	0.000	0.000
263	A	285	ALA	0	0.020	0.012	69.992	0.001	0.001	0.000	0.000	0.000
264	A	286	SER	0	-0.016	-0.039	70.366	-0.002	-0.002	0.000	0.000	0.000
265	A	287	ASP	-1	-0.874	-0.921	68.840	0.061	0.061	0.000	0.000	0.000
266	A	288	CYS	0	-0.101	-0.060	68.205	-0.001	-0.001	0.000	0.000	0.000
267	A	289	VAL	0	-0.019	0.010	63.764	0.002	0.002	0.000	0.000	0.000
268	A	290	SER	0	0.049	0.020	60.294	0.001	0.001	0.000	0.000	0.000
269	A	291	PRO	0	-0.069	-0.049	60.048	0.000	0.000	0.000	0.000	0.000
270	A	292	ASN	0	0.018	0.026	60.500	0.003	0.003	0.000	0.000	0.000

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