FMO DATABASE

FMODB ID: 1NL8Z

Calculation Name: 2O6X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O6X

Chain ID: A

ChEMBL ID:

UniProt ID: Q24940

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4771355.184912
FMO2-HF: Nuclear repulsion	4645782.643673
FMO2-HF: Total energy	-125572.541239
FMO2-MP2: Total energy	-125931.797242

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:8:ASN)

Summations of interaction energy for fragment #1(A:8: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.
-34.224	-32.111	17.878	-9.012	-10.976	-0.083

Interaction energy analysis for fragmet #1(A:8:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	10	ASP	-1	-0.928	-0.959	3.853	0.355	1.777	-0.003	-0.503	-0.917	0.002
4	A	11	LEU	0	0.020	0.008	2.839	-2.285	-1.054	0.243	-0.333	-1.141	0.000
5	A	12	TRP	0	-0.004	-0.001	3.887	-0.755	-0.276	0.001	-0.221	-0.258	0.000
6	A	13	HIS	0	-0.027	-0.030	5.200	0.312	0.430	-0.001	-0.004	-0.113	0.000
7	A	14	GLN	0	0.052	0.036	7.686	0.028	0.028	0.000	0.000	0.000	0.000
8	A	15	TRP	0	-0.023	-0.020	7.456	-0.098	-0.098	0.000	0.000	0.000	0.000
9	A	16	LYS	1	0.844	0.921	8.940	1.405	1.405	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.903	0.953	9.892	-0.480	-0.480	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.060	-0.011	12.563	0.065	0.065	0.000	0.000	0.000	0.000
12	A	19	TYR	0	-0.023	-0.037	12.068	0.028	0.028	0.000	0.000	0.000	0.000
13	A	20	ASN	0	-0.052	-0.012	15.242	0.010	0.010	0.000	0.000	0.000	0.000
14	A	21	LYS	1	0.779	0.904	12.969	0.950	0.950	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.907	-0.962	14.512	-0.335	-0.335	0.000	0.000	0.000	0.000
16	A	23	TYR	0	-0.066	-0.074	11.403	-0.068	-0.068	0.000	0.000	0.000	0.000
17	A	24	ASN	0	0.012	-0.003	16.326	0.015	0.015	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.025	-0.004	16.738	-0.102	-0.102	0.000	0.000	0.000	0.000
19	A	26	ALA	0	-0.041	-0.021	17.173	-0.080	-0.080	0.000	0.000	0.000	0.000
20	A	27	ASP	-1	-0.838	-0.907	16.206	-0.956	-0.956	0.000	0.000	0.000	0.000
21	A	28	ASP	-1	-0.830	-0.900	10.739	-1.843	-1.843	0.000	0.000	0.000	0.000
22	A	29	GLN	0	0.021	-0.005	8.589	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	30	HIS	0	0.005	-0.002	10.996	-0.538	-0.538	0.000	0.000	0.000	0.000
24	A	31	ARG	1	0.781	0.858	11.696	1.085	1.085	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.768	0.862	2.454	7.171	7.983	0.317	-0.359	-0.770	0.000
26	A	33	ASN	0	0.014	0.000	6.983	-1.580	-1.580	0.000	0.000	0.000	0.000
27	A	34	ILE	0	-0.008	0.004	8.264	-0.356	-0.356	0.000	0.000	0.000	0.000
28	A	35	TRP	0	0.019	0.011	2.124	-0.566	-0.102	1.507	-0.596	-1.373	-0.001
29	A	36	GLU	-1	-0.767	-0.866	1.749	-38.188	-41.601	15.688	-6.681	-5.594	-0.086
30	A	37	LYS	1	0.886	0.962	4.691	2.291	2.360	-0.001	-0.001	-0.066	0.000
31	A	38	ASN	0	-0.041	-0.050	7.704	0.590	0.590	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.039	0.021	3.074	0.398	1.037	0.125	-0.233	-0.531	0.002
33	A	40	LYS	1	0.831	0.920	5.663	3.005	3.005	0.000	0.000	0.000	0.000
34	A	41	HIS	0	-0.023	-0.021	6.263	0.816	0.816	0.000	0.000	0.000	0.000
35	A	42	ILE	0	-0.007	-0.007	8.173	0.464	0.464	0.000	0.000	0.000	0.000
36	A	43	GLN	0	-0.036	-0.019	3.360	-1.565	-1.273	0.002	-0.081	-0.213	0.000
37	A	44	GLU	-1	-0.865	-0.929	8.280	-1.063	-1.063	0.000	0.000	0.000	0.000
38	A	45	HIS	0	-0.058	-0.025	10.889	0.165	0.165	0.000	0.000	0.000	0.000
39	A	46	ASN	0	0.019	-0.022	11.385	0.029	0.029	0.000	0.000	0.000	0.000
40	A	47	LEU	0	0.023	0.028	10.816	0.107	0.107	0.000	0.000	0.000	0.000
41	A	48	ARG	1	0.936	0.965	14.174	0.530	0.530	0.000	0.000	0.000	0.000
42	A	49	HIS	0	0.009	-0.002	16.500	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.943	-0.950	16.632	0.441	0.441	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.099	-0.045	18.505	0.017	0.017	0.000	0.000	0.000	0.000
45	A	52	GLY	0	-0.017	0.003	20.865	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.069	-0.041	19.583	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	54	VAL	0	-0.024	-0.008	17.944	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	55	THR	0	0.000	0.000	21.408	0.030	0.030	0.000	0.000	0.000	0.000
49	A	56	TYR	0	-0.075	-0.056	17.884	0.063	0.063	0.000	0.000	0.000	0.000
50	A	57	THR	0	0.033	0.022	15.265	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.006	-0.001	12.715	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	59	GLY	0	-0.017	-0.019	11.710	0.195	0.195	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.018	0.005	7.138	-0.193	-0.193	0.000	0.000	0.000	0.000
54	A	61	ASN	0	0.028	0.009	11.379	0.118	0.118	0.000	0.000	0.000	0.000
55	A	62	GLN	0	0.097	0.050	12.833	-0.184	-0.184	0.000	0.000	0.000	0.000
56	A	63	PHE	0	0.006	-0.004	14.936	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	64	THR	0	-0.011	0.007	8.654	0.005	0.005	0.000	0.000	0.000	0.000
58	A	65	ASP	-1	-0.747	-0.846	10.333	-1.791	-1.791	0.000	0.000	0.000	0.000
59	A	66	MET	0	-0.008	0.029	11.541	0.105	0.105	0.000	0.000	0.000	0.000
60	A	67	THR	0	-0.012	-0.031	13.813	-0.125	-0.125	0.000	0.000	0.000	0.000
61	A	68	PHE	0	0.054	0.010	15.583	0.113	0.113	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.866	-0.904	18.018	-0.914	-0.914	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.789	-0.867	17.451	-0.961	-0.961	0.000	0.000	0.000	0.000
64	A	71	PHE	0	0.020	-0.011	18.577	0.073	0.073	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.881	0.926	20.537	0.535	0.535	0.000	0.000	0.000	0.000
66	A	73	ALA	0	-0.027	-0.008	23.376	0.052	0.052	0.000	0.000	0.000	0.000
67	A	74	LYS	1	0.867	0.934	20.962	0.667	0.667	0.000	0.000	0.000	0.000
68	A	75	TYR	0	-0.065	-0.056	22.541	0.033	0.033	0.000	0.000	0.000	0.000
69	A	76	LEU	0	-0.092	-0.017	23.466	0.025	0.025	0.000	0.000	0.000	0.000
70	A	77	THR	0	-0.006	-0.003	27.340	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.900	-0.953	30.218	-0.351	-0.351	0.000	0.000	0.000	0.000
72	A	79	MET	0	-0.067	-0.021	33.095	0.011	0.011	0.000	0.000	0.000	0.000
73	A	80	SER	0	0.035	0.040	35.453	0.012	0.012	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.894	0.928	37.779	0.200	0.200	0.000	0.000	0.000	0.000
75	A	82	ALA	0	0.033	0.015	40.806	0.006	0.006	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.011	-0.024	43.468	0.008	0.008	0.000	0.000	0.000	0.000
77	A	84	ASP	-1	-0.832	-0.908	40.491	-0.168	-0.168	0.000	0.000	0.000	0.000
78	A	85	ILE	0	-0.017	0.010	44.079	0.006	0.006	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.007	0.006	46.002	0.007	0.007	0.000	0.000	0.000	0.000
80	A	87	SER	0	-0.023	-0.022	46.263	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	88	HIS	0	0.019	0.000	47.514	0.007	0.007	0.000	0.000	0.000	0.000
82	A	89	GLY	0	-0.036	-0.017	48.494	0.003	0.003	0.000	0.000	0.000	0.000
83	A	90	VAL	0	-0.044	-0.022	49.402	0.001	0.001	0.000	0.000	0.000	0.000
84	A	91	PRO	0	0.002	-0.003	47.774	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	92	TYR	0	-0.072	-0.044	46.029	0.006	0.006	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.841	-0.931	47.451	-0.078	-0.078	0.000	0.000	0.000	0.000
87	A	94	ALA	0	-0.008	0.007	49.584	0.004	0.004	0.000	0.000	0.000	0.000
88	A	95	ASN	0	-0.060	-0.041	51.316	0.005	0.005	0.000	0.000	0.000	0.000
89	A	96	ASN	0	0.057	0.030	50.243	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.907	0.937	45.939	0.049	0.049	0.000	0.000	0.000	0.000
91	A	98	ALA	0	-0.037	-0.010	48.769	0.003	0.003	0.000	0.000	0.000	0.000
92	A	99	VAL	0	-0.007	0.022	44.292	0.002	0.002	0.000	0.000	0.000	0.000
93	A	100	PRO	0	0.038	0.026	43.112	0.001	0.001	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.891	-0.956	41.720	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	102	LYS	1	0.839	0.917	37.320	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	103	ILE	0	0.003	-0.009	38.068	0.004	0.004	0.000	0.000	0.000	0.000
97	A	104	ASP	-1	-0.744	-0.860	33.721	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	105	TRP	0	0.013	0.005	36.963	0.011	0.011	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.818	0.881	29.082	0.014	0.014	0.000	0.000	0.000	0.000
100	A	107	GLU	-1	-0.891	-0.947	36.410	0.026	0.026	0.000	0.000	0.000	0.000
101	A	108	SER	0	-0.057	-0.027	38.740	0.004	0.004	0.000	0.000	0.000	0.000
102	A	109	GLY	0	-0.006	0.012	39.455	0.000	0.000	0.000	0.000	0.000	0.000
103	A	110	TYR	0	-0.039	-0.018	40.129	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	111	VAL	0	0.002	-0.004	33.977	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.013	-0.028	34.723	0.008	0.008	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.787	-0.890	29.080	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.081	-0.044	25.673	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	115	LYS	1	0.783	0.884	28.135	0.110	0.110	0.000	0.000	0.000	0.000
109	A	116	ASP	-1	-0.854	-0.949	22.720	-0.302	-0.302	0.000	0.000	0.000	0.000
110	A	117	GLN	0	0.013	0.002	25.522	0.027	0.027	0.000	0.000	0.000	0.000
111	A	118	GLY	0	0.051	0.043	23.935	0.000	0.000	0.000	0.000	0.000	0.000
112	A	119	ASN	0	0.000	0.009	23.512	-0.083	-0.083	0.000	0.000	0.000	0.000
113	A	120	CYS	0	-0.053	-0.041	24.977	0.017	0.017	0.000	0.000	0.000	0.000
114	A	121	GLY	0	0.107	0.078	27.441	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	122	SER	0	-0.028	-0.036	28.900	0.013	0.013	0.000	0.000	0.000	0.000
116	A	123	GLY	0	0.047	0.025	29.885	0.021	0.021	0.000	0.000	0.000	0.000
117	A	124	TRP	0	0.031	0.014	30.587	0.030	0.030	0.000	0.000	0.000	0.000
118	A	125	ALA	0	-0.003	0.005	33.772	0.019	0.019	0.000	0.000	0.000	0.000
119	A	126	PHE	0	0.028	0.007	30.388	0.018	0.018	0.000	0.000	0.000	0.000
120	A	127	SER	0	-0.061	-0.023	33.406	0.019	0.019	0.000	0.000	0.000	0.000
121	A	128	THR	0	-0.009	-0.029	34.770	0.015	0.015	0.000	0.000	0.000	0.000
122	A	129	THR	0	-0.016	-0.032	35.465	0.009	0.009	0.000	0.000	0.000	0.000
123	A	130	GLY	0	0.049	0.035	35.787	0.012	0.012	0.000	0.000	0.000	0.000
124	A	131	THR	0	-0.039	-0.041	36.681	0.013	0.013	0.000	0.000	0.000	0.000
125	A	132	MET	0	-0.031	-0.017	39.565	0.009	0.009	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.771	-0.851	36.622	-0.078	-0.078	0.000	0.000	0.000	0.000
127	A	134	GLY	0	0.035	0.026	40.209	0.009	0.009	0.000	0.000	0.000	0.000
128	A	135	GLN	0	-0.032	-0.035	41.398	0.012	0.012	0.000	0.000	0.000	0.000
129	A	136	TYR	0	0.029	0.008	44.342	0.004	0.004	0.000	0.000	0.000	0.000
130	A	137	MET	0	-0.037	-0.005	38.949	0.008	0.008	0.000	0.000	0.000	0.000
131	A	138	LYS	1	0.879	0.954	44.744	0.053	0.053	0.000	0.000	0.000	0.000
132	A	139	ASN	0	-0.063	-0.038	46.551	0.006	0.006	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.845	-0.897	48.473	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	141	ARG	1	0.847	0.942	47.717	0.022	0.022	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.013	-0.009	46.533	0.005	0.005	0.000	0.000	0.000	0.000
136	A	143	SER	0	0.032	0.012	41.379	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.056	-0.031	41.549	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	145	SER	0	0.026	0.005	36.389	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	146	PHE	0	-0.070	-0.044	38.516	0.003	0.003	0.000	0.000	0.000	0.000
140	A	147	SER	0	0.009	-0.004	37.492	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	148	GLH	0	0.013	-0.017	33.391	0.001	0.001	0.000	0.000	0.000	0.000
142	A	149	GLN	0	0.001	-0.012	34.300	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	150	GLN	0	0.055	0.034	36.885	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	LEU	0	-0.048	-0.024	38.020	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	152	VAL	0	-0.003	0.009	34.126	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.691	-0.807	37.439	-0.165	-0.165	0.000	0.000	0.000	0.000
147	A	154	CYS	0	-0.126	-0.043	39.929	0.011	0.011	0.000	0.000	0.000	0.000
148	A	155	SER	0	-0.023	-0.024	40.639	0.003	0.003	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.824	0.864	37.245	0.212	0.212	0.000	0.000	0.000	0.000
150	A	157	PRO	0	-0.035	-0.018	43.031	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	158	TRP	0	-0.024	-0.004	44.958	0.003	0.003	0.000	0.000	0.000	0.000
152	A	159	GLY	0	0.014	0.010	43.331	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	160	ASN	0	-0.058	-0.018	38.889	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	161	ASN	0	0.016	-0.001	35.234	0.014	0.014	0.000	0.000	0.000	0.000
155	A	162	GLY	0	0.093	0.059	35.675	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	164	GLY	0	0.023	0.015	30.647	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	165	GLY	0	0.034	0.029	32.765	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	166	GLY	0	0.009	-0.021	33.619	0.014	0.014	0.000	0.000	0.000	0.000
159	A	167	LEU	0	-0.004	0.001	35.837	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	168	MET	0	0.048	0.027	36.136	0.002	0.002	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.797	-0.892	39.468	-0.127	-0.127	0.000	0.000	0.000	0.000
162	A	170	ASN	0	-0.007	0.001	41.193	0.014	0.014	0.000	0.000	0.000	0.000
163	A	171	ALA	0	0.000	-0.007	40.593	0.007	0.007	0.000	0.000	0.000	0.000
164	A	172	TYR	0	0.016	-0.018	41.122	0.010	0.010	0.000	0.000	0.000	0.000
165	A	173	GLN	0	0.034	0.021	45.217	0.011	0.011	0.000	0.000	0.000	0.000
166	A	174	TYR	0	0.025	0.027	44.162	0.005	0.005	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.014	-0.005	43.004	0.006	0.006	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.862	0.951	47.388	0.100	0.100	0.000	0.000	0.000	0.000
169	A	177	GLN	0	-0.083	-0.028	50.442	0.003	0.003	0.000	0.000	0.000	0.000
170	A	178	PHE	0	-0.065	-0.029	48.213	0.004	0.004	0.000	0.000	0.000	0.000
171	A	179	GLY	0	-0.020	-0.003	48.306	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	180	LEU	0	-0.001	-0.016	41.060	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.769	-0.901	43.268	-0.079	-0.079	0.000	0.000	0.000	0.000
174	A	182	THR	0	0.024	-0.004	41.673	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.750	-0.864	34.862	-0.118	-0.118	0.000	0.000	0.000	0.000
176	A	184	SER	0	-0.035	-0.030	38.589	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.031	0.001	40.417	0.002	0.002	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.076	-0.044	39.254	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	187	PRO	0	0.037	0.050	35.653	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	188	TYR	0	-0.046	-0.054	28.859	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	189	THR	0	-0.004	-0.016	31.947	0.004	0.004	0.000	0.000	0.000	0.000
182	A	190	ALA	0	-0.037	-0.002	28.309	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	191	VAL	0	0.009	0.002	29.992	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.810	-0.862	32.541	-0.200	-0.200	0.000	0.000	0.000	0.000
185	A	193	GLY	0	0.005	-0.007	35.742	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	194	GLN	0	-0.007	0.003	38.795	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	196	ARG	1	0.877	0.920	38.099	0.135	0.135	0.000	0.000	0.000	0.000
188	A	197	TYR	0	0.019	0.009	44.905	0.007	0.007	0.000	0.000	0.000	0.000
189	A	198	ASN	0	0.034	0.015	46.693	0.004	0.004	0.000	0.000	0.000	0.000
190	A	199	LYS	1	0.964	0.978	49.209	0.063	0.063	0.000	0.000	0.000	0.000
191	A	200	GLN	0	-0.031	-0.026	51.661	0.004	0.004	0.000	0.000	0.000	0.000
192	A	201	LEU	0	-0.012	0.006	46.514	0.004	0.004	0.000	0.000	0.000	0.000
193	A	202	GLY	0	-0.049	-0.005	47.494	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	203	VAL	0	0.006	-0.002	46.439	0.005	0.005	0.000	0.000	0.000	0.000
195	A	204	ALA	0	-0.018	-0.006	46.094	0.005	0.005	0.000	0.000	0.000	0.000
196	A	205	LYS	1	0.949	0.985	47.798	0.056	0.056	0.000	0.000	0.000	0.000
197	A	206	VAL	0	0.004	0.001	45.981	0.003	0.003	0.000	0.000	0.000	0.000
198	A	207	THR	0	-0.045	-0.036	49.143	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	208	GLY	0	0.004	-0.001	50.393	0.001	0.001	0.000	0.000	0.000	0.000
200	A	209	PHE	0	-0.029	-0.007	45.847	0.001	0.001	0.000	0.000	0.000	0.000
201	A	210	TYR	0	0.042	0.041	45.922	0.000	0.000	0.000	0.000	0.000	0.000
202	A	211	THR	0	-0.044	-0.007	43.874	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	212	VAL	0	0.009	0.001	41.439	0.006	0.006	0.000	0.000	0.000	0.000
204	A	213	HIS	1	0.767	0.842	40.976	0.131	0.131	0.000	0.000	0.000	0.000
205	A	214	SER	0	-0.003	-0.009	42.055	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	215	GLY	0	0.016	0.016	39.108	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	216	SER	0	-0.073	-0.046	39.614	0.002	0.002	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.703	-0.881	35.266	-0.124	-0.124	0.000	0.000	0.000	0.000
209	A	218	VAL	0	-0.021	-0.012	39.446	0.006	0.006	0.000	0.000	0.000	0.000
210	A	219	GLU	-1	-0.774	-0.853	42.585	-0.090	-0.090	0.000	0.000	0.000	0.000
211	A	220	LEU	0	0.018	0.015	36.411	0.003	0.003	0.000	0.000	0.000	0.000
212	A	221	LYS	1	0.881	0.960	39.872	0.046	0.046	0.000	0.000	0.000	0.000
213	A	222	ASN	0	-0.022	-0.020	40.937	0.009	0.009	0.000	0.000	0.000	0.000
214	A	223	LEU	0	0.024	0.022	41.686	0.004	0.004	0.000	0.000	0.000	0.000
215	A	224	VAL	0	-0.005	-0.010	37.925	0.004	0.004	0.000	0.000	0.000	0.000
216	A	225	GLY	0	-0.018	-0.009	41.199	0.006	0.006	0.000	0.000	0.000	0.000
217	A	226	ALA	0	-0.023	-0.006	43.033	0.007	0.007	0.000	0.000	0.000	0.000
218	A	227	GLU	-1	-0.836	-0.904	44.712	-0.050	-0.050	0.000	0.000	0.000	0.000
219	A	228	GLY	0	0.017	0.029	42.042	0.002	0.002	0.000	0.000	0.000	0.000
220	A	229	PRO	0	-0.021	-0.023	37.066	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	230	ALA	0	0.008	0.031	37.845	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	231	ALA	0	0.010	0.016	36.314	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	232	VAL	0	-0.006	-0.008	32.617	0.004	0.004	0.000	0.000	0.000	0.000
224	A	233	ALA	0	0.031	0.013	32.420	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	234	VAL	0	-0.004	-0.008	27.847	0.010	0.010	0.000	0.000	0.000	0.000
226	A	235	ASP	-1	-0.760	-0.846	27.785	-0.387	-0.387	0.000	0.000	0.000	0.000
227	A	236	VAL	0	-0.033	-0.003	22.598	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	237	GLU	-1	-0.715	-0.831	21.972	-0.460	-0.460	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.048	0.006	15.947	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	239	ASP	-1	-0.762	-0.866	16.417	-0.740	-0.740	0.000	0.000	0.000	0.000
231	A	240	PHE	0	0.002	-0.006	17.819	0.053	0.053	0.000	0.000	0.000	0.000
232	A	241	MET	0	-0.008	0.006	14.790	0.061	0.061	0.000	0.000	0.000	0.000
233	A	242	MET	0	-0.045	-0.025	12.575	-0.044	-0.044	0.000	0.000	0.000	0.000
234	A	243	TYR	0	0.015	0.012	15.176	0.064	0.064	0.000	0.000	0.000	0.000
235	A	244	ARG	1	0.753	0.872	14.806	0.096	0.096	0.000	0.000	0.000	0.000
236	A	245	SER	0	-0.018	-0.026	17.457	0.068	0.068	0.000	0.000	0.000	0.000
237	A	246	GLY	0	0.047	0.036	20.098	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	247	ILE	0	-0.017	0.005	22.676	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	248	TYR	0	0.035	0.010	20.599	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	249	GLN	0	-0.009	-0.031	23.394	0.022	0.022	0.000	0.000	0.000	0.000
241	A	250	SER	0	-0.011	-0.050	23.428	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	251	GLN	0	0.002	-0.012	24.012	0.039	0.039	0.000	0.000	0.000	0.000
243	A	252	THR	0	-0.048	-0.040	24.493	0.007	0.007	0.000	0.000	0.000	0.000
244	A	253	CYS	0	-0.108	-0.002	26.650	0.006	0.006	0.000	0.000	0.000	0.000
245	A	254	SER	0	0.041	-0.001	28.010	0.029	0.029	0.000	0.000	0.000	0.000
246	A	255	PRO	0	0.012	0.002	31.590	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	256	LEU	0	-0.016	-0.025	34.140	0.009	0.009	0.000	0.000	0.000	0.000
248	A	257	ARG	1	0.791	0.882	26.313	0.395	0.395	0.000	0.000	0.000	0.000
249	A	258	VAL	0	-0.029	-0.003	30.506	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	259	ASN	0	-0.002	-0.017	27.128	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	260	HIS	0	0.053	0.021	26.647	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	261	ALA	0	-0.022	0.002	29.412	0.015	0.015	0.000	0.000	0.000	0.000
253	A	262	VAL	0	-0.019	-0.002	27.786	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	263	LEU	0	0.012	0.026	31.177	0.009	0.009	0.000	0.000	0.000	0.000
255	A	264	ALA	0	0.010	0.014	32.462	0.003	0.003	0.000	0.000	0.000	0.000
256	A	265	VAL	0	0.030	-0.003	32.580	0.007	0.007	0.000	0.000	0.000	0.000
257	A	266	GLY	0	0.034	0.007	34.908	0.014	0.014	0.000	0.000	0.000	0.000
258	A	267	TYR	0	-0.094	-0.044	34.364	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	268	GLY	0	0.038	0.022	34.430	0.011	0.011	0.000	0.000	0.000	0.000
260	A	269	THR	0	0.013	0.003	33.716	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	270	GLN	0	0.000	0.007	27.534	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	271	GLY	0	0.006	0.010	31.450	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	272	GLY	0	0.015	0.005	32.537	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	273	THR	0	-0.022	0.000	29.176	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	274	ASP	-1	-0.757	-0.859	32.219	-0.037	-0.037	0.000	0.000	0.000	0.000
266	A	275	TYR	0	-0.009	-0.029	29.827	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	276	TRP	0	0.003	-0.006	31.065	0.017	0.017	0.000	0.000	0.000	0.000
268	A	277	ILE	0	-0.029	-0.020	30.102	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	278	VAL	0	-0.010	-0.009	28.473	0.001	0.001	0.000	0.000	0.000	0.000
270	A	279	LYS	1	0.855	0.944	28.124	0.090	0.090	0.000	0.000	0.000	0.000
271	A	280	ASN	0	0.033	0.016	23.733	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	281	SER	0	-0.009	-0.014	26.897	0.031	0.031	0.000	0.000	0.000	0.000
273	A	282	TRP	0	0.000	0.004	21.249	-0.038	-0.038	0.000	0.000	0.000	0.000
274	A	283	GLY	0	0.070	0.040	21.651	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	284	LEU	0	-0.017	-0.023	22.849	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	285	SER	0	-0.005	-0.010	17.240	0.057	0.057	0.000	0.000	0.000	0.000
277	A	286	TRP	0	-0.040	0.005	17.576	0.025	0.025	0.000	0.000	0.000	0.000
278	A	287	GLY	0	0.018	0.025	18.807	0.042	0.042	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.739	-0.835	20.192	0.055	0.055	0.000	0.000	0.000	0.000
280	A	289	ARG	1	0.892	0.937	22.066	-0.070	-0.070	0.000	0.000	0.000	0.000
281	A	290	GLY	0	0.046	0.025	22.856	0.001	0.001	0.000	0.000	0.000	0.000
282	A	291	TYR	0	-0.055	-0.032	24.444	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	292	ILE	0	0.015	0.010	22.664	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	293	ARG	1	0.776	0.861	24.712	0.009	0.009	0.000	0.000	0.000	0.000
285	A	294	MET	0	0.010	0.024	25.752	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	295	VAL	0	0.002	-0.005	27.840	0.020	0.020	0.000	0.000	0.000	0.000
287	A	296	ARG	1	0.717	0.861	29.739	0.051	0.051	0.000	0.000	0.000	0.000
288	A	297	ASN	0	-0.057	-0.038	33.500	0.004	0.004	0.000	0.000	0.000	0.000
289	A	298	ARG	1	0.894	0.935	29.008	0.148	0.148	0.000	0.000	0.000	0.000
290	A	299	GLY	0	-0.002	0.003	32.996	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	300	ASN	0	0.010	0.015	34.798	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	301	MET	0	0.020	0.039	28.455	-0.026	-0.026	0.000	0.000	0.000	0.000
293	A	302	CYS	0	-0.009	-0.035	27.400	0.002	0.002	0.000	0.000	0.000	0.000
294	A	303	GLY	0	0.076	0.033	30.043	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	304	ILE	0	-0.024	0.016	31.354	0.006	0.006	0.000	0.000	0.000	0.000
296	A	305	ALA	0	0.002	-0.006	33.885	0.009	0.009	0.000	0.000	0.000	0.000
297	A	306	SER	0	-0.025	-0.019	36.338	0.011	0.011	0.000	0.000	0.000	0.000
298	A	307	LEU	0	-0.031	-0.015	36.174	0.001	0.001	0.000	0.000	0.000	0.000
299	A	308	ALA	0	0.002	0.018	38.074	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	309	SER	0	0.020	0.004	39.152	0.006	0.006	0.000	0.000	0.000	0.000
301	A	310	LEU	0	-0.018	-0.003	40.688	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	311	PRO	0	-0.007	0.009	42.698	0.003	0.003	0.000	0.000	0.000	0.000
303	A	312	MET	0	0.019	0.016	45.787	0.007	0.007	0.000	0.000	0.000	0.000
304	A	313	VAL	0	0.019	-0.001	45.397	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	314	ALA	0	-0.032	-0.016	48.856	0.006	0.006	0.000	0.000	0.000	0.000
306	A	315	ARG	1	0.893	0.911	50.631	0.032	0.032	0.000	0.000	0.000	0.000
307	A	316	PHE	0	-0.082	-0.056	50.722	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	317	PRO	0	-0.014	0.025	52.550	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ASN)