FMO DATABASE

FMODB ID: 3N58L

Calculation Name: 1XDZ-A-Xray310

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	240
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3168086.096186
FMO2-HF: Nuclear repulsion	3073771.163572
FMO2-HF: Total energy	-94314.932614
FMO2-MP2: Total energy	-94591.962226

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.
-18.461	-17.205	12.588	-5.336	-8.506	-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 : -0.053 / 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	-0.053	-0.030	3.816	3.401	4.675	-0.011	-0.464	-0.799	0.000
4	A	3	ILE	0	0.065	0.015	6.250	-0.433	-0.433	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.904	-0.950	9.824	-1.642	-1.642	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.776	-0.881	5.056	-7.281	-7.256	0.000	-0.013	-0.011	0.000
7	A	6	PHE	0	-0.053	-0.033	8.513	0.082	0.082	0.000	0.000	0.000	0.000
8	A	7	THR	0	-0.038	-0.043	9.750	0.107	0.107	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.025	-0.008	11.603	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.082	0.038	11.503	0.029	0.029	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.079	-0.048	12.530	0.141	0.141	0.000	0.000	0.000	0.000
12	A	11	ALA	0	0.016	0.019	14.668	0.090	0.090	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.976	-0.981	13.330	-1.566	-1.566	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.842	0.928	14.730	1.359	1.359	0.000	0.000	0.000	0.000
15	A	14	GLY	0	-0.014	0.004	18.232	0.075	0.075	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.045	-0.028	17.432	0.084	0.084	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.002	-0.007	17.853	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.019	-0.007	14.886	0.062	0.062	0.000	0.000	0.000	0.000
19	A	18	SER	0	0.004	0.000	19.126	0.020	0.020	0.000	0.000	0.000	0.000
20	A	19	PRO	0	0.056	-0.002	20.182	0.018	0.018	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.941	0.989	20.685	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	21	GLN	0	0.006	0.008	18.790	0.017	0.017	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.004	-0.007	14.690	0.043	0.043	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.898	-0.956	16.345	0.470	0.470	0.000	0.000	0.000	0.000
25	A	24	GLN	0	-0.053	-0.033	18.404	0.029	0.029	0.000	0.000	0.000	0.000
26	A	25	PHE	0	-0.006	-0.025	13.178	0.018	0.018	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.829	-0.901	13.485	1.048	1.048	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.059	0.029	15.196	0.084	0.084	0.000	0.000	0.000	0.000
29	A	28	TYR	0	-0.040	-0.050	15.112	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	29	TYR	0	-0.057	-0.048	10.056	0.141	0.141	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.850	-0.925	13.702	0.899	0.899	0.000	0.000	0.000	0.000
32	A	31	MET	0	-0.032	-0.020	16.454	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.049	-0.022	12.606	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.032	-0.030	12.419	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.889	-0.924	15.423	0.450	0.450	0.000	0.000	0.000	0.000
36	A	35	TRP	0	-0.028	-0.041	19.090	-0.097	-0.097	0.000	0.000	0.000	0.000
37	A	36	ASN	0	0.021	-0.003	15.564	-0.147	-0.147	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.930	-0.940	18.416	0.666	0.666	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.834	0.940	20.417	-0.401	-0.401	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.105	-0.065	21.772	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	40	ASN	0	0.000	0.008	18.579	0.065	0.065	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.037	-0.023	17.622	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	42	THR	0	-0.022	-0.017	11.712	-0.103	-0.103	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.018	-0.006	12.393	0.003	0.003	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.041	-0.005	6.873	0.012	0.012	0.000	0.000	0.000	0.000
46	A	45	THR	0	0.085	0.038	9.504	-0.111	-0.111	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.894	-0.922	5.837	3.170	3.170	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.901	0.953	6.542	-0.953	-0.953	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.956	0.963	2.412	-13.411	-11.887	1.196	-1.024	-1.695	0.005
50	A	49	GLU	-1	-0.881	-0.939	2.633	3.628	4.925	0.894	-0.778	-1.413	0.001
51	A	50	VAL	0	-0.003	0.010	3.805	-2.206	-2.162	0.012	0.041	-0.096	0.000
52	A	51	TYR	0	0.040	0.008	6.255	-0.712	-0.712	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.031	0.025	2.495	-1.804	-0.972	0.380	-0.357	-0.855	-0.003
54	A	53	LYS	1	0.900	0.942	4.902	0.546	0.546	0.000	0.000	0.000	0.000
55	A	54	HIS	0	-0.005	0.012	7.187	-0.264	-0.264	0.000	0.000	0.000	0.000
56	A	55	PHE	0	0.001	0.010	9.456	-0.190	-0.190	0.000	0.000	0.000	0.000
57	A	56	TYR	0	0.059	0.013	7.979	-0.255	-0.255	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.824	-0.911	9.133	-0.810	-0.810	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.052	-0.016	10.815	0.034	0.034	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.009	-0.004	12.919	0.014	0.014	0.000	0.000	0.000	0.000
61	A	60	THR	0	0.001	-0.006	12.190	0.006	0.006	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.007	0.000	15.025	0.015	0.015	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.021	-0.021	18.011	0.024	0.024	0.000	0.000	0.000	0.000
64	A	63	PHE	0	-0.035	-0.009	13.494	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	64	TYR	0	-0.053	-0.022	16.678	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	65	VAL	0	-0.065	-0.023	21.898	0.044	0.044	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.780	-0.897	23.215	-0.291	-0.291	0.000	0.000	0.000	0.000
68	A	67	PHE	0	0.012	-0.021	21.023	0.033	0.033	0.000	0.000	0.000	0.000
69	A	68	ASN	0	0.022	0.001	25.526	0.050	0.050	0.000	0.000	0.000	0.000
70	A	69	GLN	0	-0.100	-0.021	28.001	0.034	0.034	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.068	-0.022	27.603	0.013	0.013	0.000	0.000	0.000	0.000
72	A	71	ASN	0	0.019	-0.004	29.869	0.004	0.004	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.004	0.013	30.207	0.011	0.011	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.020	0.001	24.053	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	74	CYS	0	-0.047	-0.014	27.477	0.027	0.027	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.761	-0.877	21.099	-0.089	-0.089	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.021	-0.021	24.510	0.027	0.027	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.038	0.019	21.666	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.035	-0.026	18.655	0.005	0.005	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.007	-0.010	20.745	0.036	0.036	0.000	0.000	0.000	0.000
81	A	80	ALA	0	0.036	0.016	16.795	0.018	0.018	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.042	0.033	17.736	0.032	0.032	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.053	0.014	13.849	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	83	PRO	0	-0.003	-0.024	16.341	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	84	SER	0	0.009	-0.032	17.296	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.031	0.017	18.824	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.000	-0.002	14.505	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	87	ILE	0	0.000	0.010	16.725	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.792	0.884	19.204	0.010	0.010	0.000	0.000	0.000	0.000
90	A	89	ILE	0	-0.034	-0.008	17.485	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	90	CYS	0	-0.022	-0.002	17.298	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	91	PHE	0	-0.041	-0.010	20.023	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	92	PRO	0	0.051	0.025	23.504	0.017	0.017	0.000	0.000	0.000	0.000
94	A	93	HIS	0	-0.008	0.002	25.576	0.026	0.026	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.052	-0.008	23.869	0.008	0.008	0.000	0.000	0.000	0.000
96	A	95	HIS	0	-0.027	-0.003	27.768	0.028	0.028	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	-0.010	-0.004	27.238	0.021	0.021	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.010	0.017	22.278	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.020	0.001	26.377	0.012	0.012	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.750	-0.864	24.559	0.104	0.104	0.000	0.000	0.000	0.000
102	A	101	SER	0	0.001	-0.004	27.346	0.006	0.006	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.024	-0.014	25.041	0.005	0.005	0.000	0.000	0.000	0.000
104	A	103	ASN	0	0.078	0.030	27.737	0.003	0.003	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.951	0.973	26.751	-0.215	-0.215	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.844	0.913	21.902	-0.129	-0.129	0.000	0.000	0.000	0.000
107	A	106	ILE	0	0.024	0.024	24.734	0.007	0.007	0.000	0.000	0.000	0.000
108	A	107	THR	0	-0.021	-0.010	27.277	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	PHE	0	0.007	0.007	18.370	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.001	-0.005	21.383	0.005	0.005	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.932	-0.969	24.164	0.121	0.121	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.904	0.951	25.205	-0.197	-0.197	0.000	0.000	0.000	0.000
113	A	112	LEU	0	0.015	0.020	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	-0.948	-0.967	24.973	0.160	0.160	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.015	-0.006	23.279	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.047	-0.014	19.361	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	117	GLN	0	-0.023	-0.003	23.384	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.061	-0.027	22.266	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.859	-0.922	26.575	0.047	0.047	0.000	0.000	0.000	0.000
121	A	120	ASN	0	-0.042	-0.026	28.686	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.034	0.033	25.609	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.030	-0.019	28.734	0.008	0.008	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.052	0.013	24.666	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	124	CYS	0	-0.019	-0.006	29.372	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	HIS	0	0.006	0.008	30.367	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.758	-0.895	31.197	0.014	0.014	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.892	0.961	31.021	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.077	0.039	29.412	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	129	GLU	-1	-0.853	-0.947	31.522	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	130	THR	0	-0.080	-0.043	34.745	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	131	PHE	0	0.057	0.020	31.838	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.054	0.027	34.675	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.091	-0.063	35.640	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.816	0.907	36.797	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.948	0.957	39.429	0.023	0.023	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.905	-0.945	39.671	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.025	0.023	34.860	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.785	0.909	35.859	0.047	0.047	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.881	-0.948	35.958	-0.083	-0.083	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.021	-0.022	35.516	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	141	TYR	0	0.041	0.024	30.586	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.785	-0.894	30.510	-0.125	-0.125	0.000	0.000	0.000	0.000
144	A	143	ILE	0	0.000	0.000	25.154	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	144	VAL	0	-0.034	-0.004	26.973	0.018	0.018	0.000	0.000	0.000	0.000
146	A	145	THR	0	0.008	0.000	21.479	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.034	-0.001	21.912	0.034	0.034	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	-0.004	-0.011	18.647	0.057	0.057	0.000	0.000	0.000	0.000
150	A	149	VAL	0	0.067	0.027	19.290	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.054	-0.024	20.463	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	151	ARG	1	0.984	0.976	24.082	0.054	0.054	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.096	0.059	25.500	0.014	0.014	0.000	0.000	0.000	0.000
154	A	153	SER	0	0.040	0.028	26.974	0.011	0.011	0.000	0.000	0.000	0.000
155	A	154	VAL	0	-0.036	-0.018	28.477	0.012	0.012	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.005	-0.008	23.195	0.011	0.011	0.000	0.000	0.000	0.000
157	A	156	SER	0	0.054	0.006	27.509	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.731	-0.850	29.962	-0.056	-0.056	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.058	-0.041	27.884	0.010	0.010	0.000	0.000	0.000	0.000
160	A	159	CYS	0	-0.001	0.022	26.976	0.007	0.007	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.058	0.024	29.671	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	PRO	0	-0.070	-0.012	32.296	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	LEU	0	0.033	0.013	30.387	0.008	0.008	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.008	0.018	30.343	0.001	0.001	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.920	0.974	33.052	0.126	0.126	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.927	0.954	35.345	0.087	0.087	0.000	0.000	0.000	0.000
167	A	166	ASN	0	-0.038	-0.035	36.175	0.000	0.000	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.026	0.029	32.712	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.012	-0.015	27.302	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	169	PHE	0	-0.021	-0.015	25.171	0.015	0.015	0.000	0.000	0.000	0.000
171	A	170	VAL	0	0.026	0.008	21.381	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	171	ALA	0	-0.026	-0.005	22.150	0.025	0.025	0.000	0.000	0.000	0.000
173	A	172	LEU	0	0.026	0.008	15.354	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.845	0.902	18.019	0.310	0.310	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.067	0.024	14.897	-0.068	-0.068	0.000	0.000	0.000	0.000
176	A	175	ALA	0	0.080	0.033	16.305	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	176	SER	0	-0.097	-0.042	19.530	0.020	0.020	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.044	-0.016	22.518	0.020	0.020	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.931	-0.980	25.256	-0.227	-0.227	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.782	-0.902	27.233	-0.222	-0.222	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.937	-0.978	26.665	-0.139	-0.139	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.009	0.004	25.916	0.012	0.012	0.000	0.000	0.000	0.000
183	A	182	ASN	0	-0.037	-0.011	28.459	0.017	0.017	0.000	0.000	0.000	0.000
184	A	183	ALA	0	0.084	0.043	31.600	0.011	0.011	0.000	0.000	0.000	0.000
185	A	184	GLY	0	-0.019	-0.031	29.693	0.011	0.011	0.000	0.000	0.000	0.000
186	A	185	LYS	1	0.966	0.973	30.369	0.263	0.263	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.930	0.983	32.640	0.147	0.147	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.044	0.011	32.805	0.010	0.010	0.000	0.000	0.000	0.000
189	A	188	ILE	0	-0.002	0.002	29.099	0.009	0.009	0.000	0.000	0.000	0.000
190	A	189	THR	0	-0.009	0.008	33.564	0.006	0.006	0.000	0.000	0.000	0.000
191	A	190	THR	0	-0.068	-0.032	37.026	0.008	0.008	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.084	-0.042	33.440	0.011	0.011	0.000	0.000	0.000	0.000
193	A	192	GLY	0	0.001	-0.002	36.782	0.004	0.004	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.004	-0.005	33.749	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.933	-0.978	33.610	-0.179	-0.179	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.052	-0.032	27.126	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.833	-0.891	29.246	-0.245	-0.245	0.000	0.000	0.000	0.000
198	A	197	ASN	0	0.006	-0.001	25.616	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	198	ILE	0	-0.039	-0.023	22.610	0.021	0.021	0.000	0.000	0.000	0.000
200	A	199	HIS	0	0.022	0.025	20.277	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	200	SER	0	0.002	-0.028	18.757	0.006	0.006	0.000	0.000	0.000	0.000
202	A	201	PHE	0	-0.031	-0.017	13.087	0.004	0.004	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.893	0.947	11.531	1.483	1.483	0.000	0.000	0.000	0.000
204	A	203	LEU	0	-0.033	-0.012	6.985	0.024	0.024	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.081	0.032	7.209	-0.288	-0.288	0.000	0.000	0.000	0.000
206	A	205	ILE	0	0.011	0.025	1.704	-0.890	-4.746	10.117	-2.731	-3.531	-0.012
207	A	206	GLU	-1	-0.927	-0.974	4.888	-1.121	-1.005	0.000	-0.010	-0.106	0.000
208	A	207	GLU	-1	-0.900	-0.954	5.820	-2.771	-2.771	0.000	0.000	0.000	0.000
209	A	208	SER	0	-0.075	-0.045	8.633	0.626	0.626	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.872	-0.931	11.026	-1.080	-1.080	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.847	0.920	9.542	1.201	1.201	0.000	0.000	0.000	0.000
212	A	211	ASN	0	-0.004	0.019	14.918	0.025	0.025	0.000	0.000	0.000	0.000
213	A	212	ILE	0	-0.003	0.019	16.458	0.053	0.053	0.000	0.000	0.000	0.000
214	A	213	MET	0	-0.052	-0.015	19.944	0.009	0.009	0.000	0.000	0.000	0.000
215	A	214	VAL	0	0.049	0.031	23.643	0.020	0.020	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.007	-0.007	25.969	0.008	0.008	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.888	0.927	29.328	0.222	0.222	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.729	0.866	32.326	0.114	0.114	0.000	0.000	0.000	0.000
219	A	218	ILE	0	0.049	0.032	34.770	0.008	0.008	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.879	0.947	37.994	0.122	0.122	0.000	0.000	0.000	0.000
221	A	220	ASN	0	-0.037	-0.021	38.913	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	221	THR	0	0.021	0.003	37.030	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	PRO	0	-0.029	-0.011	39.533	0.009	0.009	0.000	0.000	0.000	0.000
224	A	223	LYS	1	1.014	0.982	41.193	0.047	0.047	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.914	0.978	42.003	0.061	0.061	0.000	0.000	0.000	0.000
226	A	225	TYR	0	-0.007	0.021	37.346	0.005	0.005	0.000	0.000	0.000	0.000
227	A	226	PRO	0	0.063	0.049	34.897	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.743	0.836	36.379	0.065	0.065	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.991	0.982	37.507	0.012	0.012	0.000	0.000	0.000	0.000
230	A	229	PRO	0	0.061	0.020	35.387	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	230	GLY	0	0.004	0.016	34.229	0.007	0.007	0.000	0.000	0.000	0.000
232	A	231	THR	0	-0.092	-0.053	35.264	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	PRO	0	0.018	0.018	32.864	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	233	ASN	0	-0.010	-0.008	29.623	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	234	LYS	1	0.970	0.994	32.708	0.009	0.009	0.000	0.000	0.000	0.000
236	A	235	SER	0	-0.012	-0.001	35.935	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	PRO	0	0.013	0.019	32.781	0.000	0.000	0.000	0.000	0.000	0.000
238	A	237	ILE	0	-0.055	-0.031	34.850	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.890	-0.939	34.525	-0.108	-0.108	0.000	0.000	0.000	0.000
240	A	239	NME	0	-0.030	0.003	32.544	-0.001	-0.001	0.000	0.000	0.000	0.000

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