FMO DATABASE

FMODB ID: YYJJ2

Calculation Name: 1XDZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XDZ

Chain ID: A

ChEMBL ID:

UniProt ID: P25813

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3166521.646265
FMO2-HF: Nuclear repulsion	3072224.607483
FMO2-HF: Total energy	-94297.038782
FMO2-MP2: Total energy	-94573.986018

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:0:ASN)

Summations of interaction energy for fragment #1(A:0: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.
-45.743	-42.876	16.057	-7.855	-11.068	0.042

Interaction energy analysis for fragmet #1(A:0:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.021

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	2	ASN	0	-0.076	-0.061	3.816	2.727	4.105	-0.016	-0.487	-0.875	0.000
4	A	3	ILE	0	0.064	0.025	6.217	-0.786	-0.786	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.865	-0.923	9.778	-0.789	-0.789	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.764	-0.853	5.565	-2.994	-2.994	0.000	0.000	0.000	0.000
7	A	6	PHE	0	-0.025	-0.026	8.462	-0.223	-0.223	0.000	0.000	0.000	0.000
8	A	7	THR	0	-0.037	-0.042	9.758	-0.108	-0.108	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.048	-0.036	12.682	-0.128	-0.128	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.073	0.033	11.511	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.031	-0.032	12.519	0.000	0.000	0.000	0.000	0.000	0.000
12	A	11	ALA	0	0.010	0.018	14.676	0.018	0.018	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.925	-0.953	14.100	-1.230	-1.230	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.766	0.889	14.090	1.110	1.110	0.000	0.000	0.000	0.000
15	A	14	GLY	0	-0.010	0.005	18.239	0.044	0.044	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.050	-0.027	17.287	0.066	0.066	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.005	-0.003	17.861	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.030	-0.007	14.993	0.035	0.035	0.000	0.000	0.000	0.000
19	A	18	SER	0	0.005	-0.016	19.135	0.027	0.027	0.000	0.000	0.000	0.000
20	A	19	PRO	0	0.049	-0.006	20.182	0.036	0.036	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.919	0.967	20.640	-0.202	-0.202	0.000	0.000	0.000	0.000
22	A	21	GLN	0	0.032	0.028	18.844	0.036	0.036	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.001	-0.003	14.757	0.049	0.049	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.913	-0.958	16.345	0.821	0.821	0.000	0.000	0.000	0.000
25	A	24	GLN	0	-0.049	-0.039	18.404	0.030	0.030	0.000	0.000	0.000	0.000
26	A	25	PHE	0	0.008	-0.015	13.212	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.747	-0.821	12.691	1.822	1.822	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.040	0.019	15.196	0.067	0.067	0.000	0.000	0.000	0.000
29	A	28	TYR	0	-0.023	-0.036	15.223	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	29	TYR	0	-0.059	-0.048	9.962	0.123	0.123	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.857	-0.936	13.702	1.231	1.231	0.000	0.000	0.000	0.000
32	A	31	MET	0	-0.028	-0.013	16.454	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.042	-0.018	12.586	-0.080	-0.080	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.024	-0.024	12.356	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.830	-0.890	15.415	0.488	0.488	0.000	0.000	0.000	0.000
36	A	35	TRP	0	-0.003	-0.032	19.082	-0.118	-0.118	0.000	0.000	0.000	0.000
37	A	36	ASN	0	0.005	-0.001	15.464	-0.152	-0.152	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.939	-0.945	18.407	0.719	0.719	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.766	0.901	20.409	-0.521	-0.521	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.098	-0.064	21.851	-0.065	-0.065	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.016	0.000	18.535	0.065	0.065	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.033	-0.020	17.715	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	42	THR	0	-0.005	-0.018	11.720	-0.118	-0.118	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.023	-0.009	12.265	0.006	0.006	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.034	-0.006	6.874	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	45	THR	0	0.063	0.037	9.484	-0.104	-0.104	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.851	-0.908	5.824	2.847	2.847	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.869	0.926	6.534	-1.520	-1.520	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.919	0.947	1.843	-38.234	-38.902	10.140	-4.653	-4.819	0.055
50	A	49	GLU	-1	-0.861	-0.921	2.327	0.990	2.262	1.255	-0.908	-1.618	0.000
51	A	50	VAL	0	-0.008	0.011	3.795	-2.101	-2.063	0.011	0.040	-0.089	0.000
52	A	51	TYR	0	-0.023	-0.053	6.264	-0.839	-0.839	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.014	0.020	2.523	-2.146	-1.320	0.630	-0.448	-1.009	-0.004
54	A	53	LYS	1	0.837	0.900	4.502	1.402	1.500	-0.001	-0.007	-0.090	0.000
55	A	54	HIS	0	-0.005	0.018	7.189	-0.308	-0.308	0.000	0.000	0.000	0.000
56	A	55	PHE	0	0.002	0.020	9.455	-0.214	-0.214	0.000	0.000	0.000	0.000
57	A	56	TYR	0	0.036	0.006	8.008	-0.311	-0.311	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.815	-0.888	9.147	-0.920	-0.920	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.041	-0.029	10.818	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.021	-0.012	12.819	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	60	THR	0	0.005	-0.005	12.195	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.003	-0.001	15.029	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.016	-0.020	18.016	0.012	0.012	0.000	0.000	0.000	0.000
64	A	63	PHE	0	-0.040	-0.009	13.320	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	64	TYR	0	-0.047	-0.021	16.546	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	65	VAL	0	-0.051	-0.018	21.902	0.030	0.030	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.761	-0.862	23.221	-0.183	-0.183	0.000	0.000	0.000	0.000
68	A	67	PHE	0	0.008	-0.018	20.616	0.022	0.022	0.000	0.000	0.000	0.000
69	A	68	ASN	0	-0.027	-0.031	25.366	0.049	0.049	0.000	0.000	0.000	0.000
70	A	69	GLN	0	-0.082	-0.030	28.008	0.026	0.026	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.070	-0.026	27.700	0.004	0.004	0.000	0.000	0.000	0.000
72	A	71	ASN	0	0.006	-0.008	29.875	0.017	0.017	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.018	-0.005	30.240	0.013	0.013	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.009	-0.004	24.126	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	74	CYS	0	-0.063	-0.017	27.497	0.022	0.022	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.722	-0.830	21.145	-0.054	-0.054	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.030	-0.026	24.562	0.025	0.025	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.033	0.017	21.668	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.035	-0.025	18.638	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.009	-0.004	20.734	0.029	0.029	0.000	0.000	0.000	0.000
81	A	80	ALA	0	0.031	0.010	16.782	0.025	0.025	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.043	0.031	17.739	0.053	0.053	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.050	0.016	13.904	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	83	PRO	0	-0.010	-0.027	16.337	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	84	SER	0	0.015	-0.045	17.300	0.020	0.020	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.026	0.015	18.718	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.002	-0.001	14.536	0.014	0.014	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.002	0.013	16.731	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.790	0.878	19.211	-0.099	-0.099	0.000	0.000	0.000	0.000
90	A	89	ILE	0	-0.037	-0.012	17.424	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	90	CYS	0	-0.033	-0.008	17.404	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	91	PHE	0	-0.033	-0.009	20.024	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	92	PRO	0	0.057	0.028	23.537	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	HIS	0	-0.003	0.006	25.584	0.027	0.027	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.049	-0.006	23.900	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	95	HIS	0	-0.038	-0.009	27.775	0.027	0.027	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.014	0.001	23.855	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	97	THR	0	0.023	0.006	27.243	0.022	0.022	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.001	0.013	22.274	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.025	-0.002	26.380	0.011	0.011	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.746	-0.860	24.438	0.099	0.099	0.000	0.000	0.000	0.000
102	A	101	SER	0	0.033	0.008	27.348	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.070	-0.033	25.129	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	ASN	0	0.080	0.030	27.726	0.013	0.013	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.960	0.984	26.724	-0.212	-0.212	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.868	0.925	22.018	-0.106	-0.106	0.000	0.000	0.000	0.000
107	A	106	ILE	0	0.018	0.018	24.724	0.015	0.015	0.000	0.000	0.000	0.000
108	A	107	THR	0	-0.030	-0.012	27.266	0.007	0.007	0.000	0.000	0.000	0.000
109	A	108	PHE	0	0.037	0.017	18.278	0.002	0.002	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.008	-0.004	21.359	0.016	0.016	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.901	-0.960	24.164	0.191	0.191	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.864	0.943	25.343	-0.246	-0.246	0.000	0.000	0.000	0.000
113	A	112	LEU	0	0.023	0.021	19.044	0.015	0.015	0.000	0.000	0.000	0.000
114	A	113	SER	0	0.048	0.012	22.983	0.001	0.001	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.989	-0.982	24.973	0.254	0.254	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.007	-0.003	23.290	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.040	-0.012	19.384	0.007	0.007	0.000	0.000	0.000	0.000
118	A	117	GLN	0	-0.021	0.010	23.384	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.057	-0.025	22.233	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.851	-0.919	26.582	0.132	0.132	0.000	0.000	0.000	0.000
121	A	120	ASN	0	-0.055	-0.029	28.693	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	121	THR	0	-0.001	-0.005	25.638	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.023	-0.010	28.739	0.002	0.002	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.052	0.014	24.602	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	124	CYS	0	-0.024	-0.008	29.376	0.000	0.000	0.000	0.000	0.000	0.000
126	A	125	HIS	0	-0.006	-0.005	30.369	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.752	-0.893	31.202	0.016	0.016	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.806	0.902	31.022	0.006	0.006	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.068	0.035	29.387	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	GLU	-1	-0.787	-0.894	31.523	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	130	THR	0	-0.049	-0.030	34.745	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	131	PHE	0	0.056	0.021	31.737	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.038	0.022	34.692	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.098	-0.069	35.642	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.816	0.908	36.746	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.955	0.961	39.431	0.012	0.012	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.915	-0.951	39.594	0.004	0.004	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.019	0.016	34.892	0.000	0.000	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.800	0.925	35.862	0.048	0.048	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.848	-0.910	35.965	-0.078	-0.078	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.019	-0.023	35.571	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	TYR	0	0.050	0.039	30.580	0.009	0.009	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.788	-0.875	30.516	-0.080	-0.080	0.000	0.000	0.000	0.000
144	A	143	ILE	0	0.012	0.004	25.201	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	144	VAL	0	-0.041	-0.005	27.059	0.021	0.021	0.000	0.000	0.000	0.000
146	A	145	THR	0	-0.007	-0.019	21.488	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.037	-0.002	21.903	0.031	0.031	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.807	0.907	11.339	0.157	0.157	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.002	-0.005	18.648	0.053	0.053	0.000	0.000	0.000	0.000
150	A	149	VAL	0	0.070	0.029	19.183	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.049	-0.022	20.460	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	151	ARG	1	0.969	0.989	24.080	0.133	0.133	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.097	0.061	25.501	0.023	0.023	0.000	0.000	0.000	0.000
154	A	153	SER	0	0.031	0.030	26.972	0.021	0.021	0.000	0.000	0.000	0.000
155	A	154	VAL	0	-0.050	-0.028	28.508	0.018	0.018	0.000	0.000	0.000	0.000
156	A	155	LEU	0	0.004	-0.001	23.145	0.017	0.017	0.000	0.000	0.000	0.000
157	A	156	SER	0	0.064	0.008	27.509	0.009	0.009	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.752	-0.858	29.962	-0.078	-0.078	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.052	-0.036	28.046	0.014	0.014	0.000	0.000	0.000	0.000
160	A	159	CYS	0	-0.004	0.020	27.049	0.012	0.012	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.059	0.024	29.672	0.007	0.007	0.000	0.000	0.000	0.000
162	A	161	PRO	0	-0.064	-0.016	32.298	0.005	0.005	0.000	0.000	0.000	0.000
163	A	162	LEU	0	0.041	0.019	30.439	0.010	0.010	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.009	0.014	30.336	0.005	0.005	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.904	0.962	33.055	0.082	0.082	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.900	0.933	35.348	0.078	0.078	0.000	0.000	0.000	0.000
167	A	166	ASN	0	-0.023	-0.029	36.151	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.028	0.033	32.717	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.020	-0.015	27.288	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	169	PHE	0	-0.016	-0.015	25.279	0.016	0.016	0.000	0.000	0.000	0.000
171	A	170	VAL	0	0.017	0.002	21.453	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	171	ALA	0	-0.016	-0.001	22.135	0.025	0.025	0.000	0.000	0.000	0.000
173	A	172	LEU	0	0.020	0.010	15.474	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.825	0.884	17.972	0.393	0.393	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.073	0.026	14.973	-0.062	-0.062	0.000	0.000	0.000	0.000
176	A	175	ALA	0	0.073	0.033	16.302	-0.065	-0.065	0.000	0.000	0.000	0.000
177	A	176	SER	0	-0.081	-0.030	19.527	0.025	0.025	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.069	-0.028	22.510	0.026	0.026	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.917	-0.968	25.252	-0.312	-0.312	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.790	-0.898	27.455	-0.327	-0.327	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.896	-0.978	26.797	-0.207	-0.207	0.000	0.000	0.000	0.000
182	A	181	LEU	0	0.005	0.017	26.475	0.022	0.022	0.000	0.000	0.000	0.000
183	A	182	ASN	0	-0.025	-0.009	28.457	0.027	0.027	0.000	0.000	0.000	0.000
184	A	183	ALA	0	0.048	0.031	31.560	0.018	0.018	0.000	0.000	0.000	0.000
185	A	184	GLY	0	-0.007	-0.025	29.692	0.018	0.018	0.000	0.000	0.000	0.000
186	A	185	LYS	1	0.976	0.979	30.191	0.320	0.320	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.860	0.934	32.639	0.172	0.172	0.000	0.000	0.000	0.000
188	A	187	ALA	0	-0.002	0.000	32.798	0.014	0.014	0.000	0.000	0.000	0.000
189	A	188	ILE	0	0.017	0.007	29.113	0.015	0.015	0.000	0.000	0.000	0.000
190	A	189	THR	0	0.031	0.027	33.564	0.011	0.011	0.000	0.000	0.000	0.000
191	A	190	THR	0	-0.071	-0.038	37.027	0.014	0.014	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.073	-0.035	33.458	0.014	0.014	0.000	0.000	0.000	0.000
193	A	192	GLY	0	-0.039	-0.013	36.783	0.008	0.008	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.014	0.008	33.750	0.003	0.003	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.923	-0.974	33.602	-0.185	-0.185	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.055	-0.032	27.167	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.815	-0.879	29.119	-0.232	-0.232	0.000	0.000	0.000	0.000
198	A	197	ASN	0	-0.003	-0.005	25.680	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	198	ILE	0	-0.036	-0.023	22.463	0.021	0.021	0.000	0.000	0.000	0.000
200	A	199	HIS	0	0.026	0.029	20.392	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	200	SER	0	-0.001	-0.027	18.766	0.005	0.005	0.000	0.000	0.000	0.000
202	A	201	PHE	0	-0.025	-0.012	12.923	0.029	0.029	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.862	0.913	11.659	1.848	1.848	0.000	0.000	0.000	0.000
204	A	203	LEU	0	-0.040	-0.013	6.873	0.119	0.119	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.086	0.035	7.255	-0.400	-0.400	0.000	0.000	0.000	0.000
206	A	205	ILE	0	0.008	0.015	2.119	-3.593	-3.670	4.038	-1.392	-2.568	-0.009
207	A	206	GLU	-1	-0.876	-0.924	4.982	-2.734	-2.734	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.883	-0.946	5.899	-2.858	-2.858	0.000	0.000	0.000	0.000
209	A	208	SER	0	-0.058	-0.047	8.676	0.759	0.759	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.881	-0.922	11.022	-1.365	-1.365	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.827	0.901	9.192	1.556	1.556	0.000	0.000	0.000	0.000
212	A	211	ASN	0	-0.017	-0.007	14.917	0.052	0.052	0.000	0.000	0.000	0.000
213	A	212	ILE	0	-0.001	0.021	16.328	0.052	0.052	0.000	0.000	0.000	0.000
214	A	213	MET	0	-0.039	-0.009	19.945	0.004	0.004	0.000	0.000	0.000	0.000
215	A	214	VAL	0	0.041	0.027	23.644	0.025	0.025	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.004	-0.009	25.971	0.002	0.002	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.880	0.921	29.329	0.206	0.206	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.712	0.846	32.328	0.104	0.104	0.000	0.000	0.000	0.000
219	A	218	ILE	0	0.059	0.036	34.772	0.011	0.011	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.831	0.923	37.996	0.134	0.134	0.000	0.000	0.000	0.000
221	A	220	ASN	0	-0.023	-0.027	38.914	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	221	THR	0	-0.003	-0.011	37.018	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	222	PRO	0	-0.020	-0.010	39.534	0.010	0.010	0.000	0.000	0.000	0.000
224	A	223	LYS	1	1.019	0.988	41.194	0.046	0.046	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.887	0.963	41.849	0.084	0.084	0.000	0.000	0.000	0.000
226	A	225	TYR	0	0.009	0.031	37.378	0.003	0.003	0.000	0.000	0.000	0.000
227	A	226	PRO	0	0.062	0.049	34.890	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.742	0.818	36.420	0.098	0.098	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.986	0.981	37.507	0.024	0.024	0.000	0.000	0.000	0.000
230	A	229	PRO	0	0.068	0.023	35.321	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	230	GLY	0	0.006	0.018	34.231	0.006	0.006	0.000	0.000	0.000	0.000
232	A	231	THR	0	-0.098	-0.070	35.262	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	232	PRO	0	0.019	0.019	32.826	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	233	ASN	0	0.015	0.000	29.633	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	234	LYS	1	0.942	0.983	32.706	0.041	0.041	0.000	0.000	0.000	0.000
236	A	235	SER	0	-0.012	-0.002	35.932	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	PRO	0	0.021	0.028	32.721	0.005	0.005	0.000	0.000	0.000	0.000
238	A	237	ILE	0	-0.030	-0.016	34.847	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.810	-0.885	33.788	-0.151	-0.151	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ASN)