FMO DATABASE

FMODB ID: 5384Z

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	OptH
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	-3165038.274635
FMO2-HF: Nuclear repulsion	3070742.377846
FMO2-HF: Total energy	-94295.896789
FMO2-MP2: Total energy	-94572.831946

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.
-18.61	-17.339	12.577	-5.321	-8.524	-0.009

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 : -0.052 / q_NPA : -0.042

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	-0.050	-0.028	3.816	3.298	4.612	-0.016	-0.469	-0.829	0.000
4	A	3	ILE	0	0.064	0.015	6.250	-0.426	-0.426	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.905	-0.951	9.824	-1.639	-1.639	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.778	-0.882	5.055	-7.329	-7.305	-0.001	-0.012	-0.010	0.000
7	A	6	PHE	0	-0.048	-0.031	8.513	0.077	0.077	0.000	0.000	0.000	0.000
8	A	7	THR	0	-0.041	-0.044	9.749	0.105	0.105	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.024	-0.007	11.602	0.006	0.006	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.081	0.038	11.503	0.036	0.036	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.071	-0.044	12.530	0.134	0.134	0.000	0.000	0.000	0.000
12	A	11	ALA	0	0.006	0.015	14.668	0.089	0.089	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.973	-0.981	13.330	-1.568	-1.568	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.841	0.928	14.730	1.359	1.359	0.000	0.000	0.000	0.000
15	A	14	GLY	0	-0.014	0.003	18.232	0.072	0.072	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.047	-0.028	17.432	0.082	0.082	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.002	-0.005	17.853	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.018	-0.005	14.885	0.060	0.060	0.000	0.000	0.000	0.000
19	A	18	SER	0	0.004	0.001	19.126	0.018	0.018	0.000	0.000	0.000	0.000
20	A	19	PRO	0	0.056	-0.001	20.182	0.016	0.016	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.940	0.988	20.685	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	21	GLN	0	0.005	0.007	18.790	0.017	0.017	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.002	-0.006	14.690	0.040	0.040	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.901	-0.957	16.345	0.459	0.459	0.000	0.000	0.000	0.000
25	A	24	GLN	0	-0.049	-0.032	18.404	0.028	0.028	0.000	0.000	0.000	0.000
26	A	25	PHE	0	-0.010	-0.026	13.178	0.015	0.015	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.827	-0.901	13.485	1.027	1.027	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.058	0.029	15.196	0.085	0.085	0.000	0.000	0.000	0.000
29	A	28	TYR	0	-0.037	-0.048	15.112	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	29	TYR	0	-0.057	-0.048	10.058	0.134	0.134	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.853	-0.926	13.702	0.891	0.891	0.000	0.000	0.000	0.000
32	A	31	MET	0	-0.028	-0.019	16.454	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.050	-0.022	12.607	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.032	-0.030	12.421	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.889	-0.923	15.425	0.450	0.450	0.000	0.000	0.000	0.000
36	A	35	TRP	0	-0.026	-0.040	19.091	-0.094	-0.094	0.000	0.000	0.000	0.000
37	A	36	ASN	0	0.024	-0.003	15.565	-0.147	-0.147	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.937	-0.943	18.418	0.664	0.664	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.837	0.941	20.418	-0.396	-0.396	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.103	-0.064	21.774	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.003	0.007	18.580	0.064	0.064	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.040	-0.024	17.623	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	42	THR	0	-0.017	-0.015	11.712	-0.102	-0.102	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.018	-0.006	12.394	0.001	0.001	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.039	-0.004	6.873	0.005	0.005	0.000	0.000	0.000	0.000
46	A	45	THR	0	0.080	0.036	9.505	-0.121	-0.121	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.892	-0.920	5.838	3.140	3.140	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.898	0.952	6.543	-0.946	-0.946	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.960	0.964	2.411	-13.428	-11.895	1.205	-1.037	-1.701	0.005
50	A	49	GLU	-1	-0.883	-0.939	2.634	3.569	4.878	0.886	-0.777	-1.417	0.001
51	A	50	VAL	0	-0.002	0.010	3.806	-2.125	-2.084	0.011	0.040	-0.091	0.000
52	A	51	TYR	0	0.038	0.007	6.255	-0.695	-0.695	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.037	0.028	2.493	-1.759	-0.937	0.380	-0.354	-0.848	-0.003
54	A	53	LYS	1	0.896	0.940	4.902	0.530	0.530	0.000	0.000	0.000	0.000
55	A	54	HIS	0	-0.007	0.012	7.188	-0.268	-0.268	0.000	0.000	0.000	0.000
56	A	55	PHE	0	0.007	0.012	9.457	-0.186	-0.186	0.000	0.000	0.000	0.000
57	A	56	TYR	0	0.053	0.012	7.980	-0.244	-0.244	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.824	-0.912	9.134	-0.802	-0.802	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.048	-0.014	10.815	0.029	0.029	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.012	-0.005	12.919	0.016	0.016	0.000	0.000	0.000	0.000
61	A	60	THR	0	0.007	-0.004	12.190	0.010	0.010	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.004	-0.001	15.025	0.011	0.011	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.023	-0.021	18.012	0.023	0.023	0.000	0.000	0.000	0.000
64	A	63	PHE	0	-0.037	-0.011	13.495	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	64	TYR	0	-0.049	-0.021	16.679	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	65	VAL	0	-0.064	-0.022	21.899	0.042	0.042	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.779	-0.896	23.216	-0.293	-0.293	0.000	0.000	0.000	0.000
68	A	67	PHE	0	0.012	-0.021	21.023	0.032	0.032	0.000	0.000	0.000	0.000
69	A	68	ASN	0	0.021	0.000	25.526	0.050	0.050	0.000	0.000	0.000	0.000
70	A	69	GLN	0	-0.100	-0.022	28.001	0.033	0.033	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.066	-0.021	27.603	0.012	0.012	0.000	0.000	0.000	0.000
72	A	71	ASN	0	0.018	-0.004	29.869	0.003	0.003	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.006	0.012	30.208	0.011	0.011	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.015	0.000	24.054	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	74	CYS	0	-0.040	-0.012	27.477	0.026	0.026	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.758	-0.877	21.100	-0.089	-0.089	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.025	-0.022	24.511	0.026	0.026	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.039	0.019	21.667	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.036	-0.025	18.656	0.004	0.004	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.007	-0.010	20.746	0.035	0.035	0.000	0.000	0.000	0.000
81	A	80	ALA	0	0.033	0.016	16.796	0.017	0.017	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.044	0.035	17.736	0.033	0.033	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.055	0.013	13.850	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	83	PRO	0	0.000	-0.021	16.342	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	84	SER	0	0.009	-0.033	17.297	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.029	0.017	18.825	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.001	-0.001	14.505	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.003	0.010	16.725	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.797	0.885	19.205	0.011	0.011	0.000	0.000	0.000	0.000
90	A	89	ILE	0	-0.035	-0.009	17.486	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	90	CYS	0	-0.023	-0.002	17.297	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	91	PHE	0	-0.041	-0.010	20.024	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	92	PRO	0	0.052	0.025	23.504	0.016	0.016	0.000	0.000	0.000	0.000
94	A	93	HIS	0	-0.010	0.001	25.577	0.026	0.026	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.053	-0.008	23.870	0.008	0.008	0.000	0.000	0.000	0.000
96	A	95	HIS	0	-0.025	-0.002	27.769	0.027	0.027	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.015	0.003	23.874	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	97	THR	0	-0.008	-0.003	27.239	0.020	0.020	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.011	0.017	22.278	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.023	0.001	26.377	0.012	0.012	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.750	-0.865	24.559	0.103	0.103	0.000	0.000	0.000	0.000
102	A	101	SER	0	0.003	-0.003	27.347	0.006	0.006	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.024	-0.014	25.042	0.005	0.005	0.000	0.000	0.000	0.000
104	A	103	ASN	0	0.076	0.030	27.738	0.003	0.003	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.950	0.971	26.752	-0.215	-0.215	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.843	0.913	21.903	-0.129	-0.129	0.000	0.000	0.000	0.000
107	A	106	ILE	0	0.025	0.024	24.735	0.007	0.007	0.000	0.000	0.000	0.000
108	A	107	THR	0	-0.020	-0.010	27.278	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	PHE	0	0.006	0.007	18.372	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.003	-0.005	21.384	0.005	0.005	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.931	-0.969	24.164	0.120	0.120	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.903	0.951	25.206	-0.196	-0.196	0.000	0.000	0.000	0.000
113	A	112	LEU	0	0.021	0.022	19.012	0.005	0.005	0.000	0.000	0.000	0.000
114	A	113	SER	0	-0.017	-0.036	22.983	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.955	-0.971	24.973	0.158	0.158	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.015	-0.006	23.279	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.040	-0.011	19.361	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	117	GLN	0	-0.029	-0.005	23.384	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.057	-0.026	22.266	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.862	-0.922	26.575	0.046	0.046	0.000	0.000	0.000	0.000
121	A	120	ASN	0	-0.044	-0.026	28.686	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.033	0.032	25.608	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.030	-0.020	28.734	0.008	0.008	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.050	0.012	24.667	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	124	CYS	0	-0.016	-0.004	29.373	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	HIS	0	0.005	0.008	30.368	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.756	-0.894	31.198	0.014	0.014	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.894	0.962	31.022	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.076	0.038	29.413	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	129	GLU	-1	-0.852	-0.948	31.523	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	130	THR	0	-0.081	-0.043	34.745	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	131	PHE	0	0.059	0.021	31.839	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.051	0.026	34.675	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.093	-0.064	35.641	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.817	0.908	36.797	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.947	0.956	39.430	0.024	0.024	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.902	-0.944	39.671	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.027	0.025	34.862	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.782	0.908	35.859	0.047	0.047	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.882	-0.949	35.959	-0.083	-0.083	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.019	-0.023	35.517	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	141	TYR	0	0.045	0.027	30.586	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.789	-0.896	30.510	-0.126	-0.126	0.000	0.000	0.000	0.000
144	A	143	ILE	0	0.001	0.001	25.154	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	144	VAL	0	-0.031	-0.004	26.974	0.018	0.018	0.000	0.000	0.000	0.000
146	A	145	THR	0	0.002	-0.002	21.479	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.038	0.000	21.912	0.033	0.033	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.831	0.938	11.500	0.109	0.109	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.007	-0.012	18.648	0.056	0.056	0.000	0.000	0.000	0.000
150	A	149	VAL	0	0.069	0.028	19.291	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.054	-0.024	20.464	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	151	ARG	1	0.983	0.976	24.082	0.054	0.054	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.095	0.058	25.500	0.014	0.014	0.000	0.000	0.000	0.000
154	A	153	SER	0	0.033	0.027	26.975	0.008	0.008	0.000	0.000	0.000	0.000
155	A	154	VAL	0	-0.038	-0.019	28.478	0.012	0.012	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.003	-0.007	23.196	0.011	0.011	0.000	0.000	0.000	0.000
157	A	156	SER	0	0.055	0.006	27.510	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.731	-0.851	29.963	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.060	-0.043	27.885	0.009	0.009	0.000	0.000	0.000	0.000
160	A	159	CYS	0	0.002	0.024	26.977	0.007	0.007	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.060	0.025	29.671	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	PRO	0	-0.073	-0.014	32.297	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	LEU	0	0.030	0.013	30.387	0.008	0.008	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.004	0.020	30.343	0.001	0.001	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.916	0.972	33.053	0.126	0.126	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.926	0.952	35.346	0.088	0.088	0.000	0.000	0.000	0.000
167	A	166	ASN	0	-0.037	-0.034	36.176	0.000	0.000	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.025	0.029	32.713	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.014	-0.016	27.302	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	169	PHE	0	-0.016	-0.013	25.172	0.015	0.015	0.000	0.000	0.000	0.000
171	A	170	VAL	0	0.022	0.006	21.381	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	171	ALA	0	-0.021	-0.003	22.152	0.025	0.025	0.000	0.000	0.000	0.000
173	A	172	LEU	0	0.022	0.007	15.355	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.845	0.902	18.020	0.308	0.308	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.069	0.024	14.898	-0.066	-0.066	0.000	0.000	0.000	0.000
176	A	175	ALA	0	0.079	0.032	16.306	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	176	SER	0	-0.096	-0.041	19.530	0.018	0.018	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.045	-0.015	22.519	0.018	0.018	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.931	-0.980	25.257	-0.226	-0.226	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.782	-0.902	27.234	-0.221	-0.221	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.940	-0.979	26.666	-0.138	-0.138	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.007	0.005	25.917	0.012	0.012	0.000	0.000	0.000	0.000
183	A	182	ASN	0	-0.041	-0.012	28.460	0.016	0.016	0.000	0.000	0.000	0.000
184	A	183	ALA	0	0.076	0.040	31.600	0.011	0.011	0.000	0.000	0.000	0.000
185	A	184	GLY	0	-0.016	-0.029	29.694	0.011	0.011	0.000	0.000	0.000	0.000
186	A	185	LYS	1	0.967	0.973	30.370	0.262	0.262	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.929	0.982	32.641	0.146	0.146	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.044	0.013	32.805	0.009	0.009	0.000	0.000	0.000	0.000
189	A	188	ILE	0	0.003	0.004	29.100	0.009	0.009	0.000	0.000	0.000	0.000
190	A	189	THR	0	-0.012	0.006	33.565	0.006	0.006	0.000	0.000	0.000	0.000
191	A	190	THR	0	-0.068	-0.032	37.027	0.007	0.007	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.080	-0.040	33.441	0.011	0.011	0.000	0.000	0.000	0.000
193	A	192	GLY	0	-0.001	-0.003	36.783	0.004	0.004	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.004	-0.005	33.750	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.933	-0.977	33.612	-0.178	-0.178	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.056	-0.033	27.126	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.831	-0.891	29.247	-0.244	-0.244	0.000	0.000	0.000	0.000
198	A	197	ASN	0	0.006	-0.001	25.617	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	198	ILE	0	-0.037	-0.023	22.611	0.021	0.021	0.000	0.000	0.000	0.000
200	A	199	HIS	0	0.020	0.025	20.278	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	200	SER	0	0.004	-0.028	18.758	0.009	0.009	0.000	0.000	0.000	0.000
202	A	201	PHE	0	-0.033	-0.017	13.087	0.008	0.008	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.894	0.948	11.531	1.481	1.481	0.000	0.000	0.000	0.000
204	A	203	LEU	0	-0.029	-0.011	6.986	0.035	0.035	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.076	0.030	7.209	-0.252	-0.252	0.000	0.000	0.000	0.000
206	A	205	ILE	0	0.012	0.025	1.704	-0.805	-4.684	10.113	-2.702	-3.532	-0.012
207	A	206	GLU	-1	-0.925	-0.973	4.889	-1.136	-1.029	-0.001	-0.010	-0.096	0.000
208	A	207	GLU	-1	-0.901	-0.954	5.821	-2.803	-2.803	0.000	0.000	0.000	0.000
209	A	208	SER	0	-0.075	-0.044	8.634	0.604	0.604	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.875	-0.932	11.026	-1.081	-1.081	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.853	0.922	9.545	1.190	1.190	0.000	0.000	0.000	0.000
212	A	211	ASN	0	-0.007	0.018	14.919	0.021	0.021	0.000	0.000	0.000	0.000
213	A	212	ILE	0	-0.006	0.018	16.459	0.051	0.051	0.000	0.000	0.000	0.000
214	A	213	MET	0	-0.047	-0.013	19.945	0.007	0.007	0.000	0.000	0.000	0.000
215	A	214	VAL	0	0.047	0.030	23.644	0.018	0.018	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.005	-0.006	25.970	0.007	0.007	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.887	0.926	29.328	0.221	0.221	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.725	0.864	32.326	0.114	0.114	0.000	0.000	0.000	0.000
219	A	218	ILE	0	0.051	0.031	34.770	0.007	0.007	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.879	0.948	37.995	0.122	0.122	0.000	0.000	0.000	0.000
221	A	220	ASN	0	-0.033	-0.020	38.913	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	221	THR	0	0.021	0.003	37.031	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	PRO	0	-0.031	-0.011	39.534	0.008	0.008	0.000	0.000	0.000	0.000
224	A	223	LYS	1	1.013	0.982	41.194	0.047	0.047	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.914	0.978	42.004	0.060	0.060	0.000	0.000	0.000	0.000
226	A	225	TYR	0	-0.006	0.022	37.346	0.005	0.005	0.000	0.000	0.000	0.000
227	A	226	PRO	0	0.064	0.050	34.898	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.744	0.837	36.380	0.064	0.064	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.990	0.981	37.508	0.012	0.012	0.000	0.000	0.000	0.000
230	A	229	PRO	0	0.061	0.019	35.388	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	230	GLY	0	0.004	0.016	34.230	0.007	0.007	0.000	0.000	0.000	0.000
232	A	231	THR	0	-0.091	-0.053	35.264	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	PRO	0	0.021	0.019	32.865	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	233	ASN	0	-0.014	-0.010	29.624	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	234	LYS	1	0.970	0.994	32.709	0.008	0.008	0.000	0.000	0.000	0.000
236	A	235	SER	0	-0.012	-0.001	35.936	0.001	0.001	0.000	0.000	0.000	0.000
237	A	236	PRO	0	0.007	0.018	32.782	0.000	0.000	0.000	0.000	0.000	0.000
238	A	237	ILE	0	-0.041	-0.020	34.851	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.909	-0.942	33.758	-0.108	-0.108	0.000	0.000	0.000	0.000

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