FMO DATABASE

FMODB ID: K97K3

Calculation Name: 3QQ2-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: 3QQ2

Chain ID: A

ChEMBL ID:
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UniProt ID: Q45340

Base Structure: X-ray

Registration Date: 2023-06-21

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2888237.11563
FMO2-HF: Nuclear repulsion	2794242.508372
FMO2-HF: Total energy	-93994.607258
FMO2-MP2: Total energy	-94275.795289

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:745:ASP)

Summations of interaction energy for fragment #1(A:745: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.
-241.952	-254.595	55.401	-21.591	-21.167	0.228

Interaction energy analysis for fragmet #1(A:745:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.750 / q_NPA : -0.833

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	747	GLY	0	0.009	0.003	1.782	-27.035	-29.803	13.592	-6.019	-4.805	0.063
4	A	748	GLY	0	-0.029	-0.007	3.252	4.056	3.206	0.072	1.594	-0.815	0.003
5	A	749	PRO	0	-0.024	-0.006	5.476	-4.208	-4.233	-0.001	-0.002	0.028	0.000
6	A	750	TRP	0	-0.038	-0.034	7.153	1.778	1.778	0.000	0.000	0.000	0.000
7	A	751	ALA	0	0.029	0.010	9.104	-3.091	-3.091	0.000	0.000	0.000	0.000
8	A	752	ARG	1	0.849	0.933	12.417	-19.140	-19.140	0.000	0.000	0.000	0.000
9	A	753	THR	0	0.001	0.008	14.380	-1.295	-1.295	0.000	0.000	0.000	0.000
10	A	754	PHE	0	0.002	-0.006	17.803	0.451	0.451	0.000	0.000	0.000	0.000
11	A	755	SER	0	-0.026	-0.025	20.474	-0.669	-0.669	0.000	0.000	0.000	0.000
12	A	756	GLU	-1	-0.812	-0.857	24.186	12.560	12.560	0.000	0.000	0.000	0.000
13	A	757	ARG	1	0.852	0.924	26.438	-9.547	-9.547	0.000	0.000	0.000	0.000
14	A	758	GLN	0	-0.060	-0.042	28.142	-0.383	-0.383	0.000	0.000	0.000	0.000
15	A	759	GLN	0	-0.018	-0.017	32.108	-0.119	-0.119	0.000	0.000	0.000	0.000
16	A	760	ILE	0	-0.059	-0.020	34.510	0.006	0.006	0.000	0.000	0.000	0.000
17	A	761	SER	0	0.064	0.027	36.898	-0.280	-0.280	0.000	0.000	0.000	0.000
18	A	762	ASN	0	-0.026	-0.014	40.487	0.086	0.086	0.000	0.000	0.000	0.000
19	A	763	ARG	1	0.870	0.907	41.022	-7.968	-7.968	0.000	0.000	0.000	0.000
20	A	764	HIS	0	-0.006	0.006	36.880	0.288	0.288	0.000	0.000	0.000	0.000
21	A	765	ALA	0	0.021	0.005	41.605	-0.070	-0.070	0.000	0.000	0.000	0.000
22	A	766	ARG	1	0.855	0.901	44.065	-6.802	-6.802	0.000	0.000	0.000	0.000
23	A	767	ALA	0	-0.017	-0.009	41.261	0.166	0.166	0.000	0.000	0.000	0.000
24	A	768	TYR	0	-0.024	-0.024	35.024	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	769	ASP	-1	-0.752	-0.843	36.202	8.805	8.805	0.000	0.000	0.000	0.000
26	A	770	GLN	0	-0.044	-0.033	31.300	-0.299	-0.299	0.000	0.000	0.000	0.000
27	A	771	THR	0	0.013	0.012	29.114	0.097	0.097	0.000	0.000	0.000	0.000
28	A	772	VAL	0	0.007	0.010	25.544	-0.112	-0.112	0.000	0.000	0.000	0.000
29	A	773	SER	0	0.021	0.006	24.622	0.339	0.339	0.000	0.000	0.000	0.000
30	A	774	GLY	0	0.007	-0.010	21.868	-0.335	-0.335	0.000	0.000	0.000	0.000
31	A	775	LEU	0	-0.042	-0.007	17.181	0.184	0.184	0.000	0.000	0.000	0.000
32	A	776	GLU	-1	-0.749	-0.844	15.383	18.868	18.868	0.000	0.000	0.000	0.000
33	A	777	ILE	0	-0.007	-0.008	13.625	0.619	0.619	0.000	0.000	0.000	0.000
34	A	778	GLY	0	0.048	0.008	11.768	-1.630	-1.630	0.000	0.000	0.000	0.000
35	A	779	LEU	0	-0.018	0.009	7.830	1.950	1.950	0.000	0.000	0.000	0.000
36	A	780	ASP	-1	-0.749	-0.814	4.685	58.336	58.415	-0.001	-0.001	-0.076	0.000
37	A	781	ARG	1	0.930	0.962	6.163	-37.554	-37.554	0.000	0.000	0.000	0.000
38	A	782	GLY	0	0.054	0.014	4.978	-0.906	-0.802	-0.001	-0.010	-0.093	0.000
39	A	783	TRP	0	-0.071	-0.040	5.931	-2.545	-2.545	0.000	0.000	0.000	0.000
40	A	784	SER	0	0.055	0.016	8.368	1.981	1.981	0.000	0.000	0.000	0.000
41	A	785	ALA	0	-0.005	0.030	9.472	-1.721	-1.721	0.000	0.000	0.000	0.000
42	A	786	SER	0	0.035	0.004	11.700	0.452	0.452	0.000	0.000	0.000	0.000
43	A	787	GLY	0	-0.005	0.012	13.036	-0.617	-0.617	0.000	0.000	0.000	0.000
44	A	788	GLY	0	-0.018	-0.019	10.842	-0.309	-0.309	0.000	0.000	0.000	0.000
45	A	789	ARG	1	0.865	0.939	3.525	-40.831	-40.372	0.002	-0.191	-0.270	0.000
46	A	790	TRP	0	-0.024	-0.006	8.142	0.239	0.239	0.000	0.000	0.000	0.000
47	A	791	TYR	0	0.004	0.005	2.029	-5.651	-3.182	3.587	-2.302	-3.754	0.009
48	A	792	ALA	0	0.010	0.015	7.500	-4.180	-4.180	0.000	0.000	0.000	0.000
49	A	793	GLY	0	0.011	-0.001	8.925	3.505	3.505	0.000	0.000	0.000	0.000
50	A	794	GLY	0	0.017	0.022	10.936	-2.427	-2.427	0.000	0.000	0.000	0.000
51	A	795	LEU	0	-0.063	-0.019	12.478	1.709	1.709	0.000	0.000	0.000	0.000
52	A	796	LEU	0	0.003	-0.004	14.964	-1.663	-1.663	0.000	0.000	0.000	0.000
53	A	797	GLY	0	0.018	0.008	17.569	0.910	0.910	0.000	0.000	0.000	0.000
54	A	798	TYR	0	0.021	0.020	20.006	-1.155	-1.155	0.000	0.000	0.000	0.000
55	A	799	THR	0	0.009	-0.015	22.229	0.360	0.360	0.000	0.000	0.000	0.000
56	A	800	TYR	0	-0.087	-0.070	24.871	-0.499	-0.499	0.000	0.000	0.000	0.000
57	A	801	ALA	0	-0.008	0.015	28.029	0.167	0.167	0.000	0.000	0.000	0.000
58	A	802	ASP	-1	-0.786	-0.857	30.371	8.988	8.988	0.000	0.000	0.000	0.000
59	A	803	ARG	1	0.876	0.931	33.434	-9.148	-9.148	0.000	0.000	0.000	0.000
60	A	804	THR	0	-0.028	-0.014	36.148	-0.148	-0.148	0.000	0.000	0.000	0.000
61	A	805	TYR	0	-0.041	-0.019	39.550	0.216	0.216	0.000	0.000	0.000	0.000
62	A	806	PRO	0	-0.005	-0.011	42.550	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	807	GLY	0	0.025	0.031	45.295	0.002	0.002	0.000	0.000	0.000	0.000
64	A	808	ASP	-1	-0.885	-0.936	45.750	6.886	6.886	0.000	0.000	0.000	0.000
65	A	809	GLY	0	0.121	0.070	43.967	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	810	GLY	0	-0.019	-0.010	40.332	0.086	0.086	0.000	0.000	0.000	0.000
67	A	811	GLY	0	-0.014	-0.003	37.842	-0.083	-0.083	0.000	0.000	0.000	0.000
68	A	812	LYS	1	0.855	0.934	34.824	-8.786	-8.786	0.000	0.000	0.000	0.000
69	A	813	VAL	0	-0.011	-0.023	30.946	-0.130	-0.130	0.000	0.000	0.000	0.000
70	A	814	LYS	1	0.943	0.980	29.467	-10.033	-10.033	0.000	0.000	0.000	0.000
71	A	815	GLY	0	0.055	0.006	27.719	-0.332	-0.332	0.000	0.000	0.000	0.000
72	A	816	LEU	0	-0.028	0.023	23.106	0.351	0.351	0.000	0.000	0.000	0.000
73	A	817	HIS	0	-0.039	-0.046	18.895	-1.216	-1.216	0.000	0.000	0.000	0.000
74	A	818	VAL	0	0.029	0.017	19.641	0.554	0.554	0.000	0.000	0.000	0.000
75	A	819	GLY	0	0.007	-0.015	17.746	-0.779	-0.779	0.000	0.000	0.000	0.000
76	A	820	GLY	0	0.005	0.015	15.044	0.856	0.856	0.000	0.000	0.000	0.000
77	A	821	TYR	0	-0.034	-0.044	8.034	-3.196	-3.196	0.000	0.000	0.000	0.000
78	A	822	ALA	0	-0.005	-0.006	11.270	1.390	1.390	0.000	0.000	0.000	0.000
79	A	823	ALA	0	0.059	0.028	8.560	-0.795	-0.795	0.000	0.000	0.000	0.000
80	A	824	TYR	0	-0.021	-0.003	9.788	1.202	1.202	0.000	0.000	0.000	0.000
81	A	825	VAL	0	0.029	0.001	6.614	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	826	GLY	0	-0.001	-0.007	9.383	0.232	0.232	0.000	0.000	0.000	0.000
83	A	827	ASP	-1	-0.895	-0.955	10.200	22.496	22.496	0.000	0.000	0.000	0.000
84	A	828	GLY	0	-0.065	-0.035	11.811	-0.524	-0.524	0.000	0.000	0.000	0.000
85	A	829	GLY	0	0.011	-0.003	13.087	-0.910	-0.910	0.000	0.000	0.000	0.000
86	A	830	TYR	0	-0.037	-0.016	14.038	-0.404	-0.404	0.000	0.000	0.000	0.000
87	A	831	TYR	0	-0.054	-0.043	11.193	1.123	1.123	0.000	0.000	0.000	0.000
88	A	832	LEU	0	-0.024	-0.030	12.481	-1.998	-1.998	0.000	0.000	0.000	0.000
89	A	833	ASP	-1	-0.835	-0.905	11.570	28.462	28.462	0.000	0.000	0.000	0.000
90	A	834	THR	0	-0.061	-0.031	13.954	-2.117	-2.117	0.000	0.000	0.000	0.000
91	A	835	VAL	0	0.007	-0.009	14.144	1.299	1.299	0.000	0.000	0.000	0.000
92	A	836	LEU	0	-0.018	-0.009	16.695	-1.369	-1.369	0.000	0.000	0.000	0.000
93	A	837	ARG	1	0.851	0.912	16.710	-17.759	-17.759	0.000	0.000	0.000	0.000
94	A	838	LEU	0	0.010	-0.001	20.995	-0.959	-0.959	0.000	0.000	0.000	0.000
95	A	839	GLY	0	0.017	0.002	23.601	0.429	0.429	0.000	0.000	0.000	0.000
96	A	840	ARG	1	0.867	0.928	25.931	-12.156	-12.156	0.000	0.000	0.000	0.000
97	A	841	TYR	0	-0.020	-0.007	25.167	0.080	0.080	0.000	0.000	0.000	0.000
98	A	842	ASP	-1	-0.812	-0.869	31.170	9.644	9.644	0.000	0.000	0.000	0.000
99	A	843	GLN	0	-0.004	-0.003	33.993	0.031	0.031	0.000	0.000	0.000	0.000
100	A	844	GLN	0	0.001	0.000	36.141	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	845	TYR	0	-0.065	-0.033	36.175	0.009	0.009	0.000	0.000	0.000	0.000
102	A	846	ASN	0	-0.012	-0.015	40.957	-0.267	-0.267	0.000	0.000	0.000	0.000
103	A	847	ILE	0	0.003	0.009	42.705	0.047	0.047	0.000	0.000	0.000	0.000
104	A	848	ALA	0	0.028	-0.005	46.200	-0.117	-0.117	0.000	0.000	0.000	0.000
105	A	849	GLY	0	0.030	0.010	49.444	0.087	0.087	0.000	0.000	0.000	0.000
106	A	850	THR	0	-0.053	-0.010	51.488	-0.067	-0.067	0.000	0.000	0.000	0.000
107	A	851	ASP	-1	-0.856	-0.928	53.907	5.703	5.703	0.000	0.000	0.000	0.000
108	A	852	GLY	0	0.004	0.004	55.338	-0.097	-0.097	0.000	0.000	0.000	0.000
109	A	853	GLY	0	-0.026	0.007	54.528	0.044	0.044	0.000	0.000	0.000	0.000
110	A	854	ARG	1	0.909	0.935	49.229	-6.205	-6.205	0.000	0.000	0.000	0.000
111	A	855	VAL	0	0.010	0.019	47.322	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	856	THR	0	0.000	-0.008	45.000	0.135	0.135	0.000	0.000	0.000	0.000
113	A	857	ALA	0	-0.049	-0.036	42.925	-0.067	-0.067	0.000	0.000	0.000	0.000
114	A	858	ASP	-1	-0.810	-0.906	39.864	8.354	8.354	0.000	0.000	0.000	0.000
115	A	859	TYR	0	-0.074	-0.020	37.408	-0.219	-0.219	0.000	0.000	0.000	0.000
116	A	860	ARG	1	0.877	0.899	30.844	-9.900	-9.900	0.000	0.000	0.000	0.000
117	A	861	THR	0	-0.003	0.005	32.684	-0.391	-0.391	0.000	0.000	0.000	0.000
118	A	862	SER	0	-0.016	-0.008	30.680	0.365	0.365	0.000	0.000	0.000	0.000
119	A	863	GLY	0	0.014	0.005	28.410	-0.307	-0.307	0.000	0.000	0.000	0.000
120	A	864	ALA	0	-0.022	-0.007	25.400	0.301	0.301	0.000	0.000	0.000	0.000
121	A	865	ALA	0	0.015	-0.008	22.873	-0.457	-0.457	0.000	0.000	0.000	0.000
122	A	866	TRP	0	-0.013	-0.005	20.326	0.264	0.264	0.000	0.000	0.000	0.000
123	A	867	SER	0	-0.002	-0.003	19.227	-0.477	-0.477	0.000	0.000	0.000	0.000
124	A	868	LEU	0	-0.015	0.002	18.285	0.717	0.717	0.000	0.000	0.000	0.000
125	A	869	GLU	-1	-0.814	-0.894	16.154	18.375	18.375	0.000	0.000	0.000	0.000
126	A	870	GLY	0	0.025	0.015	16.214	1.009	1.009	0.000	0.000	0.000	0.000
127	A	871	GLY	0	0.004	0.005	16.570	-0.761	-0.761	0.000	0.000	0.000	0.000
128	A	872	ARG	1	0.874	0.950	15.968	-14.142	-14.142	0.000	0.000	0.000	0.000
129	A	873	ARG	1	0.811	0.907	12.724	-20.111	-20.111	0.000	0.000	0.000	0.000
130	A	874	PHE	0	-0.020	-0.015	16.281	-0.142	-0.142	0.000	0.000	0.000	0.000
131	A	875	GLU	-1	-0.763	-0.868	15.527	18.597	18.597	0.000	0.000	0.000	0.000
132	A	876	LEU	0	-0.045	-0.018	18.998	-0.773	-0.773	0.000	0.000	0.000	0.000
133	A	877	PRO	0	0.021	-0.006	21.504	0.347	0.347	0.000	0.000	0.000	0.000
134	A	878	ASN	0	-0.019	-0.016	22.589	0.214	0.214	0.000	0.000	0.000	0.000
135	A	879	ASP	-1	-0.833	-0.914	17.428	14.980	14.980	0.000	0.000	0.000	0.000
136	A	880	TRP	0	0.026	-0.002	18.191	0.904	0.904	0.000	0.000	0.000	0.000
137	A	881	PHE	0	-0.058	-0.018	15.777	0.092	0.092	0.000	0.000	0.000	0.000
138	A	882	ALA	0	0.034	0.003	19.075	-0.436	-0.436	0.000	0.000	0.000	0.000
139	A	883	GLU	-1	-0.841	-0.918	14.734	20.627	20.627	0.000	0.000	0.000	0.000
140	A	884	PRO	0	0.002	0.010	18.902	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	885	GLN	0	0.025	0.006	17.136	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	886	ALA	0	-0.018	-0.015	19.872	-0.862	-0.862	0.000	0.000	0.000	0.000
143	A	887	GLU	-1	-0.785	-0.881	19.956	16.564	16.564	0.000	0.000	0.000	0.000
144	A	888	VAL	0	-0.044	-0.011	21.721	-0.850	-0.850	0.000	0.000	0.000	0.000
145	A	889	MET	0	0.003	-0.008	22.577	0.747	0.747	0.000	0.000	0.000	0.000
146	A	890	LEU	0	-0.026	-0.001	24.324	-0.788	-0.788	0.000	0.000	0.000	0.000
147	A	891	TRP	0	0.037	0.026	25.416	0.314	0.314	0.000	0.000	0.000	0.000
148	A	892	ARG	1	0.904	0.967	27.643	-10.326	-10.326	0.000	0.000	0.000	0.000
149	A	893	THR	0	0.041	0.033	29.823	0.345	0.345	0.000	0.000	0.000	0.000
150	A	894	SER	0	0.018	0.004	32.267	-0.186	-0.186	0.000	0.000	0.000	0.000
151	A	895	GLY	0	0.010	0.001	34.925	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	896	LYS	1	0.876	0.922	38.180	-8.449	-8.449	0.000	0.000	0.000	0.000
153	A	897	ARG	1	0.957	0.982	41.375	-7.216	-7.216	0.000	0.000	0.000	0.000
154	A	898	TYR	0	0.046	0.034	43.352	0.012	0.012	0.000	0.000	0.000	0.000
155	A	899	ARG	1	0.912	0.931	48.177	-6.076	-6.076	0.000	0.000	0.000	0.000
156	A	900	ALA	0	0.044	0.054	51.795	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	901	SER	0	-0.003	-0.022	54.647	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	902	ASN	0	-0.009	-0.008	57.522	0.004	0.004	0.000	0.000	0.000	0.000
159	A	903	GLY	0	0.086	0.047	58.141	-0.074	-0.074	0.000	0.000	0.000	0.000
160	A	904	LEU	0	-0.002	0.030	51.136	0.044	0.044	0.000	0.000	0.000	0.000
161	A	905	ARG	1	0.938	0.947	50.332	-6.078	-6.078	0.000	0.000	0.000	0.000
162	A	906	VAL	0	0.035	0.027	45.608	0.015	0.015	0.000	0.000	0.000	0.000
163	A	907	LYS	1	0.824	0.884	43.937	-7.340	-7.340	0.000	0.000	0.000	0.000
164	A	908	VAL	0	0.008	0.023	38.685	0.000	0.000	0.000	0.000	0.000	0.000
165	A	909	ASP	-1	-0.814	-0.912	40.078	7.642	7.642	0.000	0.000	0.000	0.000
166	A	910	ALA	0	-0.030	-0.012	36.626	0.215	0.215	0.000	0.000	0.000	0.000
167	A	911	ASN	0	-0.051	-0.019	34.221	0.144	0.144	0.000	0.000	0.000	0.000
168	A	912	THR	0	0.055	-0.007	32.577	0.313	0.313	0.000	0.000	0.000	0.000
169	A	913	ALA	0	-0.040	-0.024	30.876	-0.337	-0.337	0.000	0.000	0.000	0.000
170	A	914	THR	0	0.048	0.033	28.936	0.274	0.274	0.000	0.000	0.000	0.000
171	A	915	LEU	0	-0.031	-0.018	26.163	-0.279	-0.279	0.000	0.000	0.000	0.000
172	A	916	GLY	0	0.022	0.029	26.719	0.270	0.270	0.000	0.000	0.000	0.000
173	A	917	ARG	1	0.811	0.905	21.708	-14.484	-14.484	0.000	0.000	0.000	0.000
174	A	918	LEU	0	0.029	0.029	23.847	0.388	0.388	0.000	0.000	0.000	0.000
175	A	919	GLY	0	0.050	0.026	23.244	-0.260	-0.260	0.000	0.000	0.000	0.000
176	A	920	LEU	0	-0.040	-0.004	21.837	0.240	0.240	0.000	0.000	0.000	0.000
177	A	921	ARG	1	0.810	0.893	13.520	-20.574	-20.574	0.000	0.000	0.000	0.000
178	A	922	PHE	0	0.016	0.008	20.462	0.033	0.033	0.000	0.000	0.000	0.000
179	A	923	GLY	0	0.056	0.011	18.706	-0.044	-0.044	0.000	0.000	0.000	0.000
180	A	924	ARG	1	0.822	0.971	19.057	-13.771	-13.771	0.000	0.000	0.000	0.000
181	A	925	ARG	1	0.912	0.950	9.963	-22.667	-22.667	0.000	0.000	0.000	0.000
182	A	926	ILE	0	-0.021	-0.014	15.884	-0.844	-0.844	0.000	0.000	0.000	0.000
183	A	927	ALA	0	0.004	0.003	15.081	0.744	0.744	0.000	0.000	0.000	0.000
184	A	928	LEU	0	-0.021	-0.010	16.029	-0.957	-0.957	0.000	0.000	0.000	0.000
185	A	929	ALA	0	0.007	0.003	16.992	0.412	0.412	0.000	0.000	0.000	0.000
186	A	930	GLY	0	-0.004	-0.003	17.171	0.059	0.059	0.000	0.000	0.000	0.000
187	A	931	GLY	0	0.003	-0.009	12.935	0.209	0.209	0.000	0.000	0.000	0.000
188	A	932	ASN	0	-0.045	-0.024	12.090	2.186	2.186	0.000	0.000	0.000	0.000
189	A	933	ILE	0	0.040	0.028	9.321	-0.923	-0.923	0.000	0.000	0.000	0.000
190	A	934	VAL	0	0.012	0.029	12.571	1.148	1.148	0.000	0.000	0.000	0.000
191	A	935	GLN	0	0.015	-0.003	11.968	-0.300	-0.300	0.000	0.000	0.000	0.000
192	A	936	PRO	0	0.017	0.004	15.222	0.470	0.470	0.000	0.000	0.000	0.000
193	A	937	TYR	0	0.011	0.012	15.661	-0.389	-0.389	0.000	0.000	0.000	0.000
194	A	938	ALA	0	-0.016	-0.001	19.818	-0.112	-0.112	0.000	0.000	0.000	0.000
195	A	939	ARG	1	0.744	0.824	20.123	-14.386	-14.386	0.000	0.000	0.000	0.000
196	A	940	LEU	0	0.015	0.011	23.127	-0.462	-0.462	0.000	0.000	0.000	0.000
197	A	941	GLY	0	0.001	-0.012	24.939	0.411	0.411	0.000	0.000	0.000	0.000
198	A	942	TRP	0	0.012	0.003	26.126	-0.372	-0.372	0.000	0.000	0.000	0.000
199	A	943	THR	0	-0.009	-0.021	26.787	0.508	0.508	0.000	0.000	0.000	0.000
200	A	944	GLN	0	0.034	0.013	28.830	-0.604	-0.604	0.000	0.000	0.000	0.000
201	A	945	GLU	-1	-0.833	-0.936	30.211	10.575	10.575	0.000	0.000	0.000	0.000
202	A	946	PHE	0	-0.012	0.017	32.374	-0.341	-0.341	0.000	0.000	0.000	0.000
203	A	947	LYS	1	0.839	0.908	32.720	-9.549	-9.549	0.000	0.000	0.000	0.000
204	A	948	SER	0	-0.014	0.008	35.209	-0.400	-0.400	0.000	0.000	0.000	0.000
205	A	966	GLY	0	-0.008	-0.017	33.345	0.095	0.095	0.000	0.000	0.000	0.000
206	A	967	ARG	1	0.839	0.908	26.322	-11.946	-11.946	0.000	0.000	0.000	0.000
207	A	968	VAL	0	-0.009	-0.001	30.444	0.280	0.280	0.000	0.000	0.000	0.000
208	A	969	GLU	-1	-0.803	-0.898	25.121	12.450	12.450	0.000	0.000	0.000	0.000
209	A	970	LEU	0	0.023	0.012	26.905	0.130	0.130	0.000	0.000	0.000	0.000
210	A	971	GLY	0	0.068	0.030	23.942	-0.156	-0.156	0.000	0.000	0.000	0.000
211	A	972	ALA	0	-0.040	-0.005	22.029	-0.084	-0.084	0.000	0.000	0.000	0.000
212	A	973	GLY	0	0.039	0.019	18.174	0.009	0.009	0.000	0.000	0.000	0.000
213	A	974	VAL	0	-0.054	-0.022	16.692	-0.459	-0.459	0.000	0.000	0.000	0.000
214	A	975	ASP	-1	-0.804	-0.914	11.277	23.036	23.036	0.000	0.000	0.000	0.000
215	A	976	ALA	0	-0.042	-0.032	12.225	-0.569	-0.569	0.000	0.000	0.000	0.000
216	A	977	ALA	0	0.051	0.039	7.692	2.423	2.423	0.000	0.000	0.000	0.000
217	A	978	LEU	0	-0.023	-0.021	9.352	-2.750	-2.750	0.000	0.000	0.000	0.000
218	A	979	GLY	0	0.031	0.001	10.303	1.383	1.383	0.000	0.000	0.000	0.000
219	A	980	LYS	1	0.921	0.949	9.793	-21.327	-21.327	0.000	0.000	0.000	0.000
220	A	981	GLY	0	0.052	0.028	6.389	-0.607	-0.607	0.000	0.000	0.000	0.000
221	A	982	HIS	0	0.082	0.089	6.109	7.120	7.120	0.000	0.000	0.000	0.000
222	A	983	ASN	0	-0.045	-0.019	4.259	-3.231	-3.051	-0.001	-0.029	-0.150	0.000
223	A	984	LEU	0	-0.013	-0.003	8.124	-1.021	-1.021	0.000	0.000	0.000	0.000
224	A	985	TYR	0	0.009	0.010	6.839	1.645	1.645	0.000	0.000	0.000	0.000
225	A	986	ALA	0	0.005	0.007	12.974	-0.660	-0.660	0.000	0.000	0.000	0.000
226	A	987	SER	0	0.017	0.010	16.679	0.273	0.273	0.000	0.000	0.000	0.000
227	A	988	TYR	0	-0.067	-0.031	19.169	-0.287	-0.287	0.000	0.000	0.000	0.000
228	A	989	GLU	-1	-0.831	-0.902	22.680	14.216	14.216	0.000	0.000	0.000	0.000
229	A	990	TYR	0	0.004	0.021	24.701	-0.311	-0.311	0.000	0.000	0.000	0.000
230	A	991	ALA	0	0.026	0.002	28.416	0.144	0.144	0.000	0.000	0.000	0.000
231	A	992	ALA	0	0.022	0.036	30.292	-0.245	-0.245	0.000	0.000	0.000	0.000
232	A	993	GLY	0	0.021	-0.017	33.719	0.187	0.187	0.000	0.000	0.000	0.000
233	A	994	ASP	-1	-0.875	-0.903	35.490	8.195	8.195	0.000	0.000	0.000	0.000
234	A	995	ARG	1	0.890	0.941	35.186	-8.880	-8.880	0.000	0.000	0.000	0.000
235	A	996	ILE	0	0.020	0.004	31.762	-0.056	-0.056	0.000	0.000	0.000	0.000
236	A	997	ASN	0	0.015	-0.006	33.956	-0.057	-0.057	0.000	0.000	0.000	0.000
237	A	998	ILE	0	-0.009	0.009	27.707	-0.119	-0.119	0.000	0.000	0.000	0.000
238	A	999	PRO	0	0.022	0.015	30.298	0.266	0.266	0.000	0.000	0.000	0.000
239	A	1000	TRP	0	0.009	-0.013	27.117	0.106	0.106	0.000	0.000	0.000	0.000
240	A	1001	SER	0	0.007	-0.021	23.976	0.138	0.138	0.000	0.000	0.000	0.000
241	A	1002	PHE	0	0.002	0.008	22.063	0.239	0.239	0.000	0.000	0.000	0.000
242	A	1003	HIS	0	0.026	0.004	17.027	0.805	0.805	0.000	0.000	0.000	0.000
243	A	1004	ALA	0	0.009	0.009	16.137	-0.052	-0.052	0.000	0.000	0.000	0.000
244	A	1005	GLY	0	0.005	-0.011	12.334	-0.083	-0.083	0.000	0.000	0.000	0.000
245	A	1006	TYR	0	-0.027	-0.031	10.035	0.695	0.695	0.000	0.000	0.000	0.000
246	A	1007	ARG	1	0.801	0.839	1.736	-116.710	-124.973	22.913	-7.931	-6.719	0.096
247	A	1008	TYR	0	-0.013	0.007	6.166	-1.083	-1.083	0.000	0.000	0.000	0.000
248	A	1009	SER	0	-0.046	-0.067	1.689	-19.240	-23.681	15.224	-6.559	-4.225	0.055
249	A	1010	PHE	0	-0.060	-0.012	3.699	-1.984	-1.571	0.015	-0.141	-0.288	0.002

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Interactive mode: IFIE and PIEDA for fragment #1(A:745:ASP)