FMO DATABASE

FMODB ID: GNRZ1

Calculation Name: 2DB0-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2DB0

Chain ID: A

ChEMBL ID:
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UniProt ID: O58277

Base Structure: X-ray

Registration Date: 2023-03-13

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	-2996826.423864
FMO2-HF: Nuclear repulsion	2901801.912927
FMO2-HF: Total energy	-95024.510937
FMO2-MP2: Total energy	-95300.849941

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:9:ASP)

Summations of interaction energy for fragment #1(A:9:ASP)

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.
-88.158	-79.013	1.765	-4.805	-6.105	0.048

Interaction energy analysis for fragmet #1(A:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.867 / q_NPA : -0.954

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	11	ARG	1	0.859	0.899	2.442	-65.990	-60.308	1.134	-3.208	-3.608	0.038
4	A	12	GLU	-1	-0.826	-0.923	2.523	28.891	31.753	0.632	-1.382	-2.112	0.010
5	A	13	ALA	0	-0.014	0.017	4.097	-9.357	-8.962	0.000	-0.137	-0.258	0.000
6	A	14	LEU	0	-0.042	-0.032	5.621	-5.293	-5.293	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.007	0.011	7.765	-4.791	-4.791	0.000	0.000	0.000	0.000
8	A	16	ASN	0	-0.014	-0.005	7.264	-5.576	-5.576	0.000	0.000	0.000	0.000
9	A	17	GLY	0	-0.063	-0.025	10.387	-1.904	-1.904	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.850	-0.920	7.495	25.758	25.758	0.000	0.000	0.000	0.000
11	A	19	HIS	0	-0.068	-0.056	5.862	1.232	1.232	0.000	0.000	0.000	0.000
12	A	20	LEU	0	0.030	0.021	9.053	0.346	0.346	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.920	-0.956	11.189	17.068	17.068	0.000	0.000	0.000	0.000
14	A	22	LYS	1	0.957	0.965	7.384	-29.499	-29.499	0.000	0.000	0.000	0.000
15	A	23	ILE	0	0.013	0.001	6.466	-0.253	-0.253	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.016	0.011	9.857	-0.557	-0.557	0.000	0.000	0.000	0.000
17	A	25	ILE	0	-0.006	0.002	13.337	-1.203	-1.203	0.000	0.000	0.000	0.000
18	A	26	MET	0	-0.003	-0.005	6.710	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.002	-0.002	11.595	-0.768	-0.768	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.863	0.932	12.778	-16.120	-16.120	0.000	0.000	0.000	0.000
21	A	29	TYR	0	-0.036	-0.020	15.134	-1.347	-1.347	0.000	0.000	0.000	0.000
22	A	30	ASP	-1	-0.816	-0.876	12.026	22.607	22.607	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.733	-0.865	13.423	18.892	18.892	0.000	0.000	0.000	0.000
24	A	32	SER	0	-0.074	-0.058	12.186	1.018	1.018	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.036	-0.028	8.480	2.833	2.833	0.000	0.000	0.000	0.000
26	A	34	LEU	0	0.017	0.029	10.731	0.873	0.873	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.840	0.927	13.241	-17.731	-17.731	0.000	0.000	0.000	0.000
28	A	36	LYS	1	0.987	0.993	3.991	-59.965	-59.759	-0.001	-0.078	-0.127	0.000
29	A	37	LEU	0	-0.021	-0.019	8.521	1.762	1.762	0.000	0.000	0.000	0.000
30	A	38	ILE	0	0.007	0.005	10.511	-0.950	-0.950	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.910	-0.955	11.168	21.480	21.480	0.000	0.000	0.000	0.000
32	A	40	LEU	0	-0.037	-0.023	5.749	1.521	1.521	0.000	0.000	0.000	0.000
33	A	41	LEU	0	-0.069	-0.032	10.249	-0.995	-0.995	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.797	-0.894	13.297	17.587	17.587	0.000	0.000	0.000	0.000
35	A	43	ASP	-1	-0.799	-0.858	8.827	34.207	34.207	0.000	0.000	0.000	0.000
36	A	44	ASP	-1	-0.841	-0.916	12.282	18.163	18.163	0.000	0.000	0.000	0.000
37	A	45	LEU	0	-0.090	-0.044	10.439	-1.716	-1.716	0.000	0.000	0.000	0.000
38	A	46	TRP	0	0.080	0.024	12.898	0.669	0.669	0.000	0.000	0.000	0.000
39	A	47	THR	0	-0.023	-0.005	12.208	-0.270	-0.270	0.000	0.000	0.000	0.000
40	A	48	VAL	0	0.007	-0.001	8.542	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	49	VAL	0	0.038	0.035	10.952	-0.393	-0.393	0.000	0.000	0.000	0.000
42	A	50	LYS	1	0.808	0.887	13.673	-19.238	-19.238	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.010	-0.010	11.977	-2.859	-2.859	0.000	0.000	0.000	0.000
44	A	52	ALA	0	0.022	0.026	11.108	-0.103	-0.103	0.000	0.000	0.000	0.000
45	A	53	ILE	0	0.007	-0.001	12.744	-1.319	-1.319	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.027	-0.033	16.346	-0.452	-0.452	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.015	0.003	11.689	-0.852	-0.852	0.000	0.000	0.000	0.000
48	A	56	ILE	0	0.009	0.015	13.666	-1.072	-1.072	0.000	0.000	0.000	0.000
49	A	57	MET	0	0.044	0.009	16.840	-1.044	-1.044	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.047	-0.022	18.798	-1.178	-1.178	0.000	0.000	0.000	0.000
51	A	59	ILE	0	-0.026	-0.024	15.130	-0.620	-0.620	0.000	0.000	0.000	0.000
52	A	60	ALA	0	0.031	0.008	19.741	-0.621	-0.621	0.000	0.000	0.000	0.000
53	A	61	LYS	1	0.814	0.920	22.309	-13.134	-13.134	0.000	0.000	0.000	0.000
54	A	62	THR	0	-0.078	-0.038	22.655	-0.363	-0.363	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.735	0.833	19.523	-15.422	-15.422	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.746	-0.875	23.889	11.361	11.361	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.844	-0.924	22.946	13.871	13.871	0.000	0.000	0.000	0.000
58	A	66	LEU	0	0.028	0.024	18.846	0.279	0.279	0.000	0.000	0.000	0.000
59	A	67	TYR	0	-0.038	-0.035	22.319	0.340	0.340	0.000	0.000	0.000	0.000
60	A	68	GLU	-1	-0.845	-0.917	24.789	11.198	11.198	0.000	0.000	0.000	0.000
61	A	69	PRO	0	-0.036	-0.027	21.528	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	70	MET	0	0.017	0.003	17.363	0.451	0.451	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.011	0.023	21.760	0.075	0.075	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.904	0.938	24.427	-11.715	-11.715	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.804	0.878	17.322	-17.918	-17.918	0.000	0.000	0.000	0.000
66	A	74	LEU	0	0.016	-0.008	20.657	0.214	0.214	0.000	0.000	0.000	0.000
67	A	75	PHE	0	0.047	0.030	22.837	-0.151	-0.151	0.000	0.000	0.000	0.000
68	A	76	SER	0	-0.058	-0.029	22.124	-0.332	-0.332	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.001	0.001	17.751	0.004	0.004	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.017	0.003	21.821	0.075	0.075	0.000	0.000	0.000	0.000
71	A	79	LYS	1	0.746	0.845	24.998	-11.347	-11.347	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.841	0.935	16.268	-19.611	-19.611	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.062	-0.033	21.211	0.570	0.570	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.766	-0.872	21.638	12.066	12.066	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.033	0.012	19.919	-0.300	-0.300	0.000	0.000	0.000	0.000
76	A	84	ILE	0	0.117	0.038	21.917	0.221	0.221	0.000	0.000	0.000	0.000
77	A	85	PRO	0	-0.037	-0.040	19.955	-0.256	-0.256	0.000	0.000	0.000	0.000
78	A	86	LEU	0	0.017	0.034	17.350	0.151	0.151	0.000	0.000	0.000	0.000
79	A	87	THR	0	0.043	0.012	20.266	0.089	0.089	0.000	0.000	0.000	0.000
80	A	88	GLN	0	0.009	0.015	23.737	0.070	0.070	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.822	-0.868	18.692	16.083	16.083	0.000	0.000	0.000	0.000
82	A	90	ILE	0	0.025	0.013	20.833	-0.155	-0.155	0.000	0.000	0.000	0.000
83	A	91	ALA	0	0.036	0.023	22.978	-0.336	-0.336	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.831	0.897	22.371	-14.388	-14.388	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.007	-0.007	22.209	-0.257	-0.257	0.000	0.000	0.000	0.000
86	A	94	PHE	0	0.039	0.016	24.328	-0.297	-0.297	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.044	0.024	27.544	-0.394	-0.394	0.000	0.000	0.000	0.000
88	A	96	GLN	0	-0.125	-0.073	23.731	-0.172	-0.172	0.000	0.000	0.000	0.000
89	A	97	MET	0	-0.024	0.006	24.049	-0.420	-0.420	0.000	0.000	0.000	0.000
90	A	98	ALA	0	0.052	0.015	28.818	-0.364	-0.364	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.909	0.975	29.877	-10.937	-10.937	0.000	0.000	0.000	0.000
92	A	100	GLU	-1	-0.788	-0.869	27.233	11.743	11.743	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.766	0.885	28.609	-10.769	-10.769	0.000	0.000	0.000	0.000
94	A	102	PRO	0	0.073	0.028	31.782	0.047	0.047	0.000	0.000	0.000	0.000
95	A	103	GLU	-1	-0.864	-0.944	34.597	8.430	8.430	0.000	0.000	0.000	0.000
96	A	104	LEU	0	0.014	0.050	27.933	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	105	VAL	0	0.006	-0.006	30.406	0.052	0.052	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.782	0.861	32.676	-8.026	-8.026	0.000	0.000	0.000	0.000
99	A	107	SER	0	-0.048	-0.037	34.723	-0.066	-0.066	0.000	0.000	0.000	0.000
100	A	108	MET	0	0.021	0.013	29.094	-0.079	-0.079	0.000	0.000	0.000	0.000
101	A	109	ILE	0	-0.006	0.013	31.571	0.118	0.118	0.000	0.000	0.000	0.000
102	A	110	PRO	0	0.018	-0.021	33.983	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.021	0.008	32.325	-0.094	-0.094	0.000	0.000	0.000	0.000
104	A	112	LEU	0	0.007	0.004	29.357	0.053	0.053	0.000	0.000	0.000	0.000
105	A	113	PHE	0	-0.018	-0.022	32.427	0.057	0.057	0.000	0.000	0.000	0.000
106	A	114	ALA	0	0.010	0.013	35.588	-0.123	-0.123	0.000	0.000	0.000	0.000
107	A	115	ASN	0	-0.061	-0.022	32.418	-0.322	-0.322	0.000	0.000	0.000	0.000
108	A	116	TYR	0	-0.021	-0.009	26.160	0.079	0.079	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.948	0.980	32.226	-10.041	-10.041	0.000	0.000	0.000	0.000
110	A	118	ILE	0	0.073	0.023	32.122	0.428	0.428	0.000	0.000	0.000	0.000
111	A	119	GLY	0	0.023	0.006	34.217	-0.295	-0.295	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.809	-0.858	31.560	10.328	10.328	0.000	0.000	0.000	0.000
113	A	121	GLU	-1	-0.899	-0.968	33.802	9.022	9.022	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.869	0.904	26.771	-11.859	-11.859	0.000	0.000	0.000	0.000
115	A	123	THR	0	-0.026	-0.022	29.409	0.342	0.342	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.848	0.928	30.491	-8.490	-8.490	0.000	0.000	0.000	0.000
117	A	125	ILE	0	0.020	0.033	30.421	-0.072	-0.072	0.000	0.000	0.000	0.000
118	A	126	ASN	0	-0.031	-0.021	25.750	0.053	0.053	0.000	0.000	0.000	0.000
119	A	127	VAL	0	0.024	0.011	28.913	0.115	0.115	0.000	0.000	0.000	0.000
120	A	128	SER	0	-0.012	-0.028	30.903	-0.164	-0.164	0.000	0.000	0.000	0.000
121	A	129	TYR	0	-0.010	-0.006	29.100	-0.179	-0.179	0.000	0.000	0.000	0.000
122	A	130	ALA	0	-0.012	-0.015	28.313	0.087	0.087	0.000	0.000	0.000	0.000
123	A	131	LEU	0	-0.004	0.020	29.980	-0.096	-0.096	0.000	0.000	0.000	0.000
124	A	132	GLU	-1	-0.709	-0.846	33.575	8.476	8.476	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.887	-0.939	28.934	10.311	10.311	0.000	0.000	0.000	0.000
126	A	134	ILE	0	-0.022	-0.015	31.460	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.058	-0.043	33.382	-0.230	-0.230	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.834	0.912	32.495	-10.007	-10.007	0.000	0.000	0.000	0.000
129	A	137	ALA	0	-0.094	-0.032	32.304	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	138	ASN	0	-0.008	-0.015	34.414	-0.350	-0.350	0.000	0.000	0.000	0.000
131	A	139	PRO	0	0.074	0.033	37.169	-0.065	-0.065	0.000	0.000	0.000	0.000
132	A	140	MET	0	-0.010	0.002	40.363	-0.113	-0.113	0.000	0.000	0.000	0.000
133	A	141	LEU	0	0.001	0.000	34.794	-0.103	-0.103	0.000	0.000	0.000	0.000
134	A	142	MET	0	0.016	0.033	37.471	0.005	0.005	0.000	0.000	0.000	0.000
135	A	143	ALA	0	-0.012	0.000	39.489	-0.101	-0.101	0.000	0.000	0.000	0.000
136	A	144	SER	0	0.007	-0.008	41.295	-0.138	-0.138	0.000	0.000	0.000	0.000
137	A	145	ILE	0	0.002	0.007	36.037	-0.061	-0.061	0.000	0.000	0.000	0.000
138	A	146	VAL	0	0.014	-0.006	40.373	-0.080	-0.080	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.939	0.980	42.621	-6.697	-6.697	0.000	0.000	0.000	0.000
140	A	148	ASP	-1	-0.807	-0.878	41.066	7.662	7.662	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.040	0.004	37.220	-0.091	-0.091	0.000	0.000	0.000	0.000
142	A	150	MET	0	-0.014	0.009	43.297	-0.209	-0.209	0.000	0.000	0.000	0.000
143	A	151	SER	0	-0.103	-0.068	46.593	-0.241	-0.241	0.000	0.000	0.000	0.000
144	A	152	MET	0	-0.038	-0.011	40.390	-0.119	-0.119	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.003	0.004	46.605	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	154	SER	0	-0.027	-0.024	49.022	-0.083	-0.083	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.075	-0.042	47.784	-0.180	-0.180	0.000	0.000	0.000	0.000
148	A	156	LYS	1	0.988	0.996	50.366	-6.274	-6.274	0.000	0.000	0.000	0.000
149	A	157	ASN	0	-0.048	-0.042	45.054	-0.147	-0.147	0.000	0.000	0.000	0.000
150	A	158	ARG	1	0.907	0.937	44.757	-7.044	-7.044	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.832	-0.905	42.439	7.554	7.554	0.000	0.000	0.000	0.000
152	A	160	ASP	-1	-0.762	-0.828	43.122	7.398	7.398	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.816	0.905	44.183	-6.321	-6.321	0.000	0.000	0.000	0.000
154	A	162	LEU	0	0.033	0.008	43.000	0.044	0.044	0.000	0.000	0.000	0.000
155	A	163	THR	0	-0.015	-0.001	38.906	0.217	0.217	0.000	0.000	0.000	0.000
156	A	164	ALA	0	-0.018	-0.019	40.479	0.150	0.150	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.005	-0.002	42.683	0.043	0.043	0.000	0.000	0.000	0.000
158	A	166	ASN	0	-0.002	-0.003	38.014	0.008	0.008	0.000	0.000	0.000	0.000
159	A	167	PHE	0	-0.014	-0.014	37.429	0.119	0.119	0.000	0.000	0.000	0.000
160	A	168	ILE	0	-0.015	-0.018	39.364	0.034	0.034	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.897	-0.961	39.644	8.139	8.139	0.000	0.000	0.000	0.000
162	A	170	ALA	0	0.002	0.022	35.487	0.144	0.144	0.000	0.000	0.000	0.000
163	A	171	MET	0	-0.034	-0.003	36.966	0.058	0.058	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.053	0.019	38.503	0.040	0.040	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.896	-0.948	39.220	8.057	8.057	0.000	0.000	0.000	0.000
166	A	174	ASN	0	-0.108	-0.079	38.260	-0.260	-0.260	0.000	0.000	0.000	0.000
167	A	175	SER	0	0.014	-0.007	38.741	-0.085	-0.085	0.000	0.000	0.000	0.000
168	A	176	PHE	0	0.016	0.031	41.100	-0.208	-0.208	0.000	0.000	0.000	0.000
169	A	177	LYN	0	-0.046	-0.031	43.309	-0.270	-0.270	0.000	0.000	0.000	0.000
170	A	178	TYR	0	0.010	0.000	40.862	-0.188	-0.188	0.000	0.000	0.000	0.000
171	A	179	VAL	0	0.034	0.008	44.716	-0.129	-0.129	0.000	0.000	0.000	0.000
172	A	180	ASN	0	-0.010	0.009	46.592	-0.218	-0.218	0.000	0.000	0.000	0.000
173	A	181	PRO	0	-0.021	-0.021	49.076	-0.146	-0.146	0.000	0.000	0.000	0.000
174	A	182	PHE	0	-0.054	-0.031	48.085	-0.121	-0.121	0.000	0.000	0.000	0.000
175	A	183	LEU	0	0.058	0.039	49.701	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.036	0.013	52.192	0.004	0.004	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.858	0.926	49.993	-6.449	-6.449	0.000	0.000	0.000	0.000
178	A	186	ILE	0	0.052	0.027	47.646	0.004	0.004	0.000	0.000	0.000	0.000
179	A	187	ILE	0	-0.013	-0.009	51.116	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	188	ASN	0	-0.043	-0.012	54.158	-0.165	-0.165	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.007	0.009	49.462	-0.066	-0.066	0.000	0.000	0.000	0.000
182	A	190	LEU	0	-0.055	-0.047	53.013	0.028	0.028	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.030	-0.012	55.116	-0.077	-0.077	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.794	-0.872	53.065	6.109	6.109	0.000	0.000	0.000	0.000
185	A	193	GLY	0	0.032	0.023	55.822	-0.039	-0.039	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.905	-0.969	51.144	6.399	6.399	0.000	0.000	0.000	0.000
187	A	195	GLU	-1	-0.804	-0.907	52.629	6.146	6.146	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.027	-0.024	46.959	0.060	0.060	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.023	0.015	48.483	0.131	0.131	0.000	0.000	0.000	0.000
190	A	198	ARG	1	0.728	0.853	49.778	-5.786	-5.786	0.000	0.000	0.000	0.000
191	A	199	ALA	0	0.029	0.018	49.210	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	200	SER	0	0.072	0.035	45.209	0.067	0.067	0.000	0.000	0.000	0.000
193	A	201	ALA	0	-0.047	-0.006	46.669	0.088	0.088	0.000	0.000	0.000	0.000
194	A	202	VAL	0	-0.005	-0.016	49.001	0.007	0.007	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.900	-0.945	44.320	7.429	7.429	0.000	0.000	0.000	0.000
196	A	204	ALA	0	0.032	0.019	44.595	0.061	0.061	0.000	0.000	0.000	0.000
197	A	205	LEU	0	-0.051	-0.041	45.622	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	206	VAL	0	-0.008	-0.015	46.319	-0.036	-0.036	0.000	0.000	0.000	0.000
199	A	207	HIS	0	0.005	0.007	39.577	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	208	LEU	0	0.002	-0.006	44.276	0.045	0.045	0.000	0.000	0.000	0.000
201	A	209	ALA	0	-0.039	-0.018	46.160	-0.064	-0.064	0.000	0.000	0.000	0.000
202	A	210	THR	0	-0.089	-0.052	44.037	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	211	LEU	0	0.006	0.029	41.483	0.074	0.074	0.000	0.000	0.000	0.000
204	A	212	ASN	0	-0.005	-0.004	45.439	-0.192	-0.192	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.787	-0.885	49.051	6.340	6.340	0.000	0.000	0.000	0.000
206	A	214	LYS	1	0.940	0.965	52.002	-5.884	-5.884	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.022	-0.021	49.312	-0.122	-0.122	0.000	0.000	0.000	0.000
208	A	216	ARG	1	0.884	0.939	50.111	-6.350	-6.350	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.967	0.983	52.584	-5.627	-5.627	0.000	0.000	0.000	0.000
210	A	218	VAL	0	-0.043	-0.016	55.531	-0.108	-0.108	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.031	-0.007	51.382	-0.098	-0.098	0.000	0.000	0.000	0.000
212	A	220	ILE	0	0.010	0.003	53.778	-0.039	-0.039	0.000	0.000	0.000	0.000
213	A	221	LYS	1	0.758	0.878	55.919	-5.524	-5.524	0.000	0.000	0.000	0.000
214	A	222	ARG	1	0.948	0.987	56.778	-5.618	-5.618	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.015	-0.025	52.217	-0.038	-0.038	0.000	0.000	0.000	0.000
216	A	224	GLU	-1	-0.806	-0.897	56.884	5.463	5.463	0.000	0.000	0.000	0.000
217	A	225	GLU	-1	-0.966	-0.988	59.701	5.250	5.250	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.073	-0.003	56.499	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	227	ASN	0	-0.009	-0.009	60.437	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	228	ASP	-1	-0.777	-0.870	57.709	5.734	5.734	0.000	0.000	0.000	0.000
221	A	229	THR	0	0.048	0.014	60.061	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	230	SER	0	-0.058	-0.027	54.249	0.020	0.020	0.000	0.000	0.000	0.000
223	A	231	SER	0	0.018	-0.008	55.376	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	232	LEU	0	-0.015	-0.007	48.431	0.056	0.056	0.000	0.000	0.000	0.000
225	A	233	VAL	0	0.072	0.043	51.155	0.125	0.125	0.000	0.000	0.000	0.000
226	A	234	ASN	0	-0.053	-0.045	53.307	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	235	LYS	1	0.809	0.898	48.543	-6.717	-6.717	0.000	0.000	0.000	0.000
228	A	236	THR	0	0.026	0.020	48.279	0.072	0.072	0.000	0.000	0.000	0.000
229	A	237	VAL	0	0.008	0.011	50.653	0.073	0.073	0.000	0.000	0.000	0.000
230	A	238	LYS	1	0.956	0.973	53.477	-5.682	-5.682	0.000	0.000	0.000	0.000
231	A	239	GLU	-1	-0.827	-0.911	48.248	6.820	6.820	0.000	0.000	0.000	0.000
232	A	240	GLY	0	0.000	0.038	49.172	0.079	0.079	0.000	0.000	0.000	0.000
233	A	241	ILE	0	0.010	-0.009	50.108	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	SER	0	-0.128	-0.081	50.376	0.003	0.003	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.992	0.981	42.149	-7.523	-7.523	0.000	0.000	0.000	0.000
236	A	244	LEU	0	0.000	0.002	48.654	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	LEU	0	-0.021	-0.011	50.917	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.040	-0.014	48.040	-0.061	-0.061	0.000	0.000	0.000	0.000
239	A	247	LEU	0	0.004	0.025	46.771	-0.064	-0.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ASP)