FMO DATABASE

FMODB ID: 53Y8Z

Calculation Name: 2D2S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D2S

Chain ID: A

ChEMBL ID:

UniProt ID: P38261

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	OptAll
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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2482467.500249
FMO2-HF: Nuclear repulsion	2394318.91879
FMO2-HF: Total energy	-88148.581459
FMO2-MP2: Total energy	-88407.923355

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:525:ASP)

Summations of interaction energy for fragment #1(A:525: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.
58.825	61.706	-0.009	-1.579	-1.292	0.007

Interaction energy analysis for fragmet #1(A:525:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.879 / q_NPA : -0.934

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	527	SER	0	0.017	0.004	3.911	1.584	4.465	-0.009	-1.579	-1.292	0.007
4	A	528	SER	0	0.036	0.007	6.803	-1.791	-1.791	0.000	0.000	0.000	0.000
5	A	529	THR	0	0.050	0.018	10.017	-0.782	-0.782	0.000	0.000	0.000	0.000
6	A	530	ALA	0	0.024	0.018	7.871	-1.695	-1.695	0.000	0.000	0.000	0.000
7	A	531	GLN	0	-0.012	-0.016	8.733	-2.381	-2.381	0.000	0.000	0.000	0.000
8	A	532	ARG	1	0.870	0.919	10.586	-18.836	-18.836	0.000	0.000	0.000	0.000
9	A	533	LEU	0	0.024	0.013	12.772	-1.179	-1.179	0.000	0.000	0.000	0.000
10	A	534	LYS	1	0.876	0.919	10.468	-23.232	-23.232	0.000	0.000	0.000	0.000
11	A	535	PHE	0	-0.013	-0.011	13.351	-0.577	-0.577	0.000	0.000	0.000	0.000
12	A	536	LEU	0	0.005	0.016	16.533	-0.904	-0.904	0.000	0.000	0.000	0.000
13	A	537	ASP	-1	-0.847	-0.917	15.989	15.193	15.193	0.000	0.000	0.000	0.000
14	A	538	GLU	-1	-0.881	-0.926	15.434	18.392	18.392	0.000	0.000	0.000	0.000
15	A	539	GLY	0	0.049	0.029	18.948	-0.718	-0.718	0.000	0.000	0.000	0.000
16	A	540	VAL	0	-0.009	-0.022	21.201	-0.717	-0.717	0.000	0.000	0.000	0.000
17	A	541	GLU	-1	-0.790	-0.877	19.991	13.136	13.136	0.000	0.000	0.000	0.000
18	A	542	GLU	-1	-0.984	-0.985	23.001	11.743	11.743	0.000	0.000	0.000	0.000
19	A	543	ILE	0	0.010	0.014	25.177	-0.578	-0.578	0.000	0.000	0.000	0.000
20	A	544	ASP	-1	-0.800	-0.869	27.057	10.358	10.358	0.000	0.000	0.000	0.000
21	A	545	ILE	0	-0.061	-0.033	26.420	-0.440	-0.440	0.000	0.000	0.000	0.000
22	A	546	GLU	-1	-0.730	-0.825	29.445	9.503	9.503	0.000	0.000	0.000	0.000
23	A	547	LEU	0	-0.018	-0.011	31.337	-0.425	-0.425	0.000	0.000	0.000	0.000
24	A	548	ALA	0	-0.049	-0.018	32.410	-0.336	-0.336	0.000	0.000	0.000	0.000
25	A	549	ARG	1	0.778	0.876	29.236	-10.342	-10.342	0.000	0.000	0.000	0.000
26	A	550	LEU	0	-0.001	-0.006	35.937	-0.121	-0.121	0.000	0.000	0.000	0.000
27	A	551	ARG	1	0.861	0.943	32.354	-9.524	-9.524	0.000	0.000	0.000	0.000
28	A	552	PHE	0	0.010	-0.021	34.573	0.261	0.261	0.000	0.000	0.000	0.000
29	A	553	GLU	-1	-0.836	-0.901	35.251	8.292	8.292	0.000	0.000	0.000	0.000
30	A	554	SER	0	-0.005	-0.016	31.576	0.232	0.232	0.000	0.000	0.000	0.000
31	A	555	ALA	0	0.001	0.006	30.571	0.347	0.347	0.000	0.000	0.000	0.000
32	A	556	VAL	0	0.015	0.006	30.544	0.268	0.268	0.000	0.000	0.000	0.000
33	A	557	GLU	-1	-0.855	-0.921	31.547	9.328	9.328	0.000	0.000	0.000	0.000
34	A	558	THR	0	-0.031	-0.024	25.969	0.380	0.380	0.000	0.000	0.000	0.000
35	A	559	LEU	0	-0.034	-0.014	26.746	0.431	0.431	0.000	0.000	0.000	0.000
36	A	560	LEU	0	0.000	0.004	27.412	0.269	0.269	0.000	0.000	0.000	0.000
37	A	561	ASP	-1	-0.926	-0.945	24.290	13.002	13.002	0.000	0.000	0.000	0.000
38	A	562	ILE	0	0.004	-0.013	21.829	0.487	0.487	0.000	0.000	0.000	0.000
39	A	563	GLU	-1	-0.836	-0.919	23.548	10.826	10.826	0.000	0.000	0.000	0.000
40	A	564	SER	0	0.035	0.018	25.620	0.035	0.035	0.000	0.000	0.000	0.000
41	A	565	GLN	0	0.003	0.008	20.531	1.101	1.101	0.000	0.000	0.000	0.000
42	A	566	LEU	0	-0.055	-0.035	19.752	0.886	0.886	0.000	0.000	0.000	0.000
43	A	567	GLU	-1	-0.951	-0.970	21.743	11.258	11.258	0.000	0.000	0.000	0.000
44	A	568	ASP	-1	-0.883	-0.920	21.889	13.127	13.127	0.000	0.000	0.000	0.000
45	A	569	LEU	0	-0.155	-0.073	16.120	0.831	0.831	0.000	0.000	0.000	0.000
46	A	570	SER	0	-0.114	-0.071	18.382	0.634	0.634	0.000	0.000	0.000	0.000
47	A	578	LEU	0	0.039	0.011	13.441	0.271	0.271	0.000	0.000	0.000	0.000
48	A	579	MET	0	0.012	-0.003	13.394	-0.515	-0.515	0.000	0.000	0.000	0.000
49	A	580	LEU	0	0.014	0.007	10.946	-0.562	-0.562	0.000	0.000	0.000	0.000
50	A	581	LEU	0	0.043	0.039	14.303	-0.388	-0.388	0.000	0.000	0.000	0.000
51	A	582	ASN	0	-0.001	-0.010	17.278	-0.391	-0.391	0.000	0.000	0.000	0.000
52	A	583	LEU	0	-0.013	-0.004	15.216	-0.585	-0.585	0.000	0.000	0.000	0.000
53	A	584	ILE	0	0.051	0.019	15.250	-0.520	-0.520	0.000	0.000	0.000	0.000
54	A	585	SER	0	0.029	0.015	19.172	-0.627	-0.627	0.000	0.000	0.000	0.000
55	A	586	LEU	0	-0.053	-0.020	21.483	-0.588	-0.588	0.000	0.000	0.000	0.000
56	A	587	LYS	1	0.773	0.861	18.171	-15.270	-15.270	0.000	0.000	0.000	0.000
57	A	588	ILE	0	0.032	0.020	22.182	-0.311	-0.311	0.000	0.000	0.000	0.000
58	A	589	GLU	-1	-0.870	-0.941	24.945	9.639	9.639	0.000	0.000	0.000	0.000
59	A	590	GLN	0	-0.086	-0.048	26.156	-0.682	-0.682	0.000	0.000	0.000	0.000
60	A	591	ARG	1	0.742	0.832	22.831	-12.115	-12.115	0.000	0.000	0.000	0.000
61	A	592	ARG	1	0.843	0.918	28.609	-9.881	-9.881	0.000	0.000	0.000	0.000
62	A	593	GLU	-1	-0.911	-0.947	30.886	8.125	8.125	0.000	0.000	0.000	0.000
63	A	594	ALA	0	0.018	0.016	31.038	-0.267	-0.267	0.000	0.000	0.000	0.000
64	A	595	ILE	0	0.006	-0.006	30.454	-0.299	-0.299	0.000	0.000	0.000	0.000
65	A	596	SER	0	0.032	0.005	34.205	-0.344	-0.344	0.000	0.000	0.000	0.000
66	A	597	SER	0	-0.030	0.003	36.273	-0.391	-0.391	0.000	0.000	0.000	0.000
67	A	598	LYS	1	0.845	0.916	35.956	-8.356	-8.356	0.000	0.000	0.000	0.000
68	A	599	LEU	0	0.043	0.015	37.228	-0.228	-0.228	0.000	0.000	0.000	0.000
69	A	600	SER	0	0.000	-0.019	40.237	-0.261	-0.261	0.000	0.000	0.000	0.000
70	A	601	GLN	0	-0.010	0.000	39.687	-0.122	-0.122	0.000	0.000	0.000	0.000
71	A	602	SER	0	0.009	0.019	42.160	-0.146	-0.146	0.000	0.000	0.000	0.000
72	A	603	ILE	0	-0.029	-0.006	43.336	-0.150	-0.150	0.000	0.000	0.000	0.000
73	A	604	LEU	0	-0.018	0.006	46.206	-0.167	-0.167	0.000	0.000	0.000	0.000
74	A	605	SER	0	-0.056	-0.042	46.449	-0.144	-0.144	0.000	0.000	0.000	0.000
75	A	606	SER	0	-0.027	-0.017	48.011	-0.091	-0.091	0.000	0.000	0.000	0.000
76	A	607	ASN	0	-0.051	-0.021	49.484	-0.210	-0.210	0.000	0.000	0.000	0.000
77	A	608	GLU	-1	-0.883	-0.947	51.006	6.124	6.124	0.000	0.000	0.000	0.000
78	A	609	ILE	0	0.027	0.007	51.118	0.119	0.119	0.000	0.000	0.000	0.000
79	A	610	VAL	0	0.027	0.013	47.457	0.115	0.115	0.000	0.000	0.000	0.000
80	A	611	HIS	0	-0.020	-0.005	46.455	0.174	0.174	0.000	0.000	0.000	0.000
81	A	612	LEU	0	0.010	0.022	46.106	0.144	0.144	0.000	0.000	0.000	0.000
82	A	613	LYS	1	0.786	0.907	47.020	-6.512	-6.512	0.000	0.000	0.000	0.000
83	A	614	SER	0	0.033	0.010	42.968	0.137	0.137	0.000	0.000	0.000	0.000
84	A	615	GLY	0	0.042	0.022	42.119	0.213	0.213	0.000	0.000	0.000	0.000
85	A	616	THR	0	-0.017	-0.040	42.253	0.115	0.115	0.000	0.000	0.000	0.000
86	A	617	GLU	-1	-0.822	-0.912	43.266	7.054	7.054	0.000	0.000	0.000	0.000
87	A	618	ASN	0	-0.031	-0.033	38.090	0.369	0.369	0.000	0.000	0.000	0.000
88	A	619	MET	0	-0.013	0.015	38.341	0.263	0.263	0.000	0.000	0.000	0.000
89	A	620	ILE	0	-0.022	-0.025	39.829	0.066	0.066	0.000	0.000	0.000	0.000
90	A	621	LYS	1	0.755	0.875	36.243	-8.417	-8.417	0.000	0.000	0.000	0.000
91	A	622	LEU	0	0.028	0.016	33.519	0.208	0.208	0.000	0.000	0.000	0.000
92	A	623	GLY	0	0.002	0.016	35.321	0.207	0.207	0.000	0.000	0.000	0.000
93	A	624	LEU	0	-0.027	-0.009	36.308	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	625	PRO	0	0.037	0.007	40.270	-0.184	-0.184	0.000	0.000	0.000	0.000
95	A	626	GLU	-1	-0.797	-0.887	43.646	6.485	6.485	0.000	0.000	0.000	0.000
96	A	627	GLN	0	0.019	0.016	40.806	-0.091	-0.091	0.000	0.000	0.000	0.000
97	A	628	ALA	0	0.000	0.001	43.274	-0.095	-0.095	0.000	0.000	0.000	0.000
98	A	629	LEU	0	-0.014	-0.012	45.015	-0.124	-0.124	0.000	0.000	0.000	0.000
99	A	630	ASP	-1	-0.925	-0.958	47.713	6.177	6.177	0.000	0.000	0.000	0.000
100	A	631	LEU	0	0.025	0.008	44.256	-0.121	-0.121	0.000	0.000	0.000	0.000
101	A	632	PHE	0	0.020	0.008	48.376	-0.121	-0.121	0.000	0.000	0.000	0.000
102	A	633	LEU	0	0.006	-0.014	50.012	-0.131	-0.131	0.000	0.000	0.000	0.000
103	A	634	GLN	0	-0.025	0.014	49.601	-0.150	-0.150	0.000	0.000	0.000	0.000
104	A	635	ASN	0	-0.022	-0.010	50.679	-0.162	-0.162	0.000	0.000	0.000	0.000
105	A	636	ARG	1	0.797	0.882	52.698	-5.956	-5.956	0.000	0.000	0.000	0.000
106	A	637	SER	0	-0.012	-0.024	55.877	-0.149	-0.149	0.000	0.000	0.000	0.000
107	A	638	ASN	0	-0.006	0.000	53.076	-0.175	-0.175	0.000	0.000	0.000	0.000
108	A	639	PHE	0	0.051	0.029	56.582	-0.119	-0.119	0.000	0.000	0.000	0.000
109	A	640	ILE	0	-0.037	-0.024	58.277	-0.111	-0.111	0.000	0.000	0.000	0.000
110	A	641	GLN	0	-0.014	-0.013	60.047	-0.156	-0.156	0.000	0.000	0.000	0.000
111	A	642	ASP	-1	-0.874	-0.934	58.003	5.292	5.292	0.000	0.000	0.000	0.000
112	A	643	LEU	0	-0.064	-0.048	60.978	-0.098	-0.098	0.000	0.000	0.000	0.000
113	A	644	ILE	0	-0.062	-0.034	63.923	-0.107	-0.107	0.000	0.000	0.000	0.000
114	A	645	LEU	0	-0.020	-0.012	62.941	-0.089	-0.089	0.000	0.000	0.000	0.000
115	A	646	GLN	0	-0.065	-0.008	63.834	-0.105	-0.105	0.000	0.000	0.000	0.000
116	A	647	ILE	0	-0.098	-0.051	67.057	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	648	GLY	0	0.007	-0.002	70.687	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	649	SER	0	-0.038	-0.022	73.506	0.006	0.006	0.000	0.000	0.000	0.000
119	A	650	VAL	0	-0.048	-0.012	74.767	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	651	ASP	-1	-0.882	-0.931	75.708	4.165	4.165	0.000	0.000	0.000	0.000
121	A	652	ASN	0	0.027	-0.003	78.620	-0.086	-0.086	0.000	0.000	0.000	0.000
122	A	653	PRO	0	0.068	0.041	79.378	0.066	0.066	0.000	0.000	0.000	0.000
123	A	654	THR	0	-0.013	-0.017	78.776	0.059	0.059	0.000	0.000	0.000	0.000
124	A	655	ASN	0	-0.014	-0.010	77.969	0.005	0.005	0.000	0.000	0.000	0.000
125	A	656	TYR	0	0.067	0.047	70.648	0.046	0.046	0.000	0.000	0.000	0.000
126	A	657	LEU	0	0.044	0.008	73.947	0.065	0.065	0.000	0.000	0.000	0.000
127	A	658	THR	0	-0.031	-0.011	74.030	0.046	0.046	0.000	0.000	0.000	0.000
128	A	659	GLN	0	0.020	0.017	69.459	0.010	0.010	0.000	0.000	0.000	0.000
129	A	660	LEU	0	-0.008	0.003	69.138	0.075	0.075	0.000	0.000	0.000	0.000
130	A	661	ALA	0	0.013	-0.001	69.021	0.072	0.072	0.000	0.000	0.000	0.000
131	A	662	VAL	0	-0.050	-0.028	68.792	0.062	0.062	0.000	0.000	0.000	0.000
132	A	663	ILE	0	0.011	0.006	64.585	0.071	0.071	0.000	0.000	0.000	0.000
133	A	664	ARG	1	0.879	0.941	62.970	-4.853	-4.853	0.000	0.000	0.000	0.000
134	A	665	PHE	0	0.029	-0.002	64.335	0.065	0.065	0.000	0.000	0.000	0.000
135	A	666	GLN	0	0.000	0.001	65.122	0.080	0.080	0.000	0.000	0.000	0.000
136	A	667	THR	0	-0.029	-0.014	59.600	0.095	0.095	0.000	0.000	0.000	0.000
137	A	668	ILE	0	0.014	0.034	60.226	0.097	0.097	0.000	0.000	0.000	0.000
138	A	669	LYS	1	0.791	0.873	60.627	-4.971	-4.971	0.000	0.000	0.000	0.000
139	A	670	LYS	1	0.937	0.969	58.313	-5.228	-5.228	0.000	0.000	0.000	0.000
140	A	671	THR	0	-0.014	-0.014	55.358	0.124	0.124	0.000	0.000	0.000	0.000
141	A	672	VAL	0	-0.001	0.002	56.026	0.115	0.115	0.000	0.000	0.000	0.000
142	A	673	GLU	-1	-0.808	-0.890	57.025	5.253	5.253	0.000	0.000	0.000	0.000
143	A	674	ASP	-1	-0.786	-0.885	53.509	5.887	5.887	0.000	0.000	0.000	0.000
144	A	675	PHE	0	-0.005	-0.004	52.054	0.132	0.132	0.000	0.000	0.000	0.000
145	A	676	GLN	0	-0.018	-0.008	52.391	0.103	0.103	0.000	0.000	0.000	0.000
146	A	677	ASP	-1	-0.839	-0.904	51.298	6.388	6.388	0.000	0.000	0.000	0.000
147	A	678	ILE	0	-0.047	-0.007	47.229	0.141	0.141	0.000	0.000	0.000	0.000
148	A	679	PHE	0	-0.004	-0.012	47.047	0.152	0.152	0.000	0.000	0.000	0.000
149	A	680	LYS	1	0.841	0.913	48.484	-6.547	-6.547	0.000	0.000	0.000	0.000
150	A	681	GLU	-1	-0.961	-0.995	47.899	6.809	6.809	0.000	0.000	0.000	0.000
151	A	682	LEU	0	-0.007	0.009	44.451	0.078	0.078	0.000	0.000	0.000	0.000
152	A	683	GLY	0	0.005	0.014	47.899	0.040	0.040	0.000	0.000	0.000	0.000
153	A	684	ALA	0	-0.029	-0.029	50.463	-0.062	-0.062	0.000	0.000	0.000	0.000
154	A	685	LYS	1	0.830	0.884	47.950	-6.564	-6.564	0.000	0.000	0.000	0.000
155	A	686	ILE	0	0.062	0.038	46.984	-0.070	-0.070	0.000	0.000	0.000	0.000
156	A	687	SER	0	0.005	-0.003	50.904	-0.073	-0.073	0.000	0.000	0.000	0.000
157	A	688	SER	0	-0.075	-0.032	54.386	-0.074	-0.074	0.000	0.000	0.000	0.000
158	A	689	ILE	0	0.056	0.029	51.465	-0.090	-0.090	0.000	0.000	0.000	0.000
159	A	690	LEU	0	0.020	0.024	54.529	-0.066	-0.066	0.000	0.000	0.000	0.000
160	A	691	VAL	0	0.022	0.010	55.887	-0.106	-0.106	0.000	0.000	0.000	0.000
161	A	692	ASP	-1	-0.858	-0.938	56.930	5.412	5.412	0.000	0.000	0.000	0.000
162	A	693	TRP	0	0.001	-0.016	56.433	-0.099	-0.099	0.000	0.000	0.000	0.000
163	A	694	CYS	0	-0.076	-0.039	58.515	-0.091	-0.091	0.000	0.000	0.000	0.000
164	A	695	SER	0	-0.024	0.003	61.295	-0.134	-0.134	0.000	0.000	0.000	0.000
165	A	696	ASP	-1	-0.839	-0.926	60.939	5.003	5.003	0.000	0.000	0.000	0.000
166	A	697	GLU	-1	-0.759	-0.854	60.510	5.051	5.051	0.000	0.000	0.000	0.000
167	A	698	VAL	0	-0.052	-0.035	63.313	-0.092	-0.092	0.000	0.000	0.000	0.000
168	A	699	ASP	-1	-0.863	-0.949	65.821	4.672	4.672	0.000	0.000	0.000	0.000
169	A	700	ASN	0	-0.030	-0.030	62.244	-0.135	-0.135	0.000	0.000	0.000	0.000
170	A	701	HIS	0	-0.013	0.012	66.540	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	702	PHE	0	0.019	0.003	69.285	-0.083	-0.083	0.000	0.000	0.000	0.000
172	A	703	LYS	1	0.882	0.940	64.089	-4.963	-4.963	0.000	0.000	0.000	0.000
173	A	704	LEU	0	0.022	0.019	67.328	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	705	ILE	0	0.029	0.020	71.188	-0.071	-0.071	0.000	0.000	0.000	0.000
175	A	706	ASP	-1	-0.843	-0.926	73.540	4.148	4.148	0.000	0.000	0.000	0.000
176	A	707	LYS	1	0.785	0.890	71.019	-4.378	-4.378	0.000	0.000	0.000	0.000
177	A	708	GLN	0	0.078	0.034	74.214	-0.087	-0.087	0.000	0.000	0.000	0.000
178	A	709	LEU	0	-0.080	-0.046	77.725	-0.063	-0.063	0.000	0.000	0.000	0.000
179	A	710	LEU	0	-0.055	-0.011	76.484	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	711	ASN	0	-0.057	-0.035	79.545	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	712	ASP	-1	-0.861	-0.938	82.676	3.657	3.657	0.000	0.000	0.000	0.000
182	A	713	GLU	-1	-0.966	-0.983	83.871	3.764	3.764	0.000	0.000	0.000	0.000
183	A	714	MET	0	-0.053	0.002	81.770	0.025	0.025	0.000	0.000	0.000	0.000
184	A	715	LEU	0	0.004	0.003	78.710	0.070	0.070	0.000	0.000	0.000	0.000
185	A	716	SER	0	0.029	0.010	82.475	-0.074	-0.074	0.000	0.000	0.000	0.000
186	A	717	PRO	0	0.021	0.005	82.968	0.055	0.055	0.000	0.000	0.000	0.000
187	A	718	GLY	0	-0.017	-0.007	83.491	0.025	0.025	0.000	0.000	0.000	0.000
188	A	719	SER	0	0.079	0.029	78.920	0.024	0.024	0.000	0.000	0.000	0.000
189	A	720	ILE	0	0.012	0.030	78.390	0.062	0.062	0.000	0.000	0.000	0.000
190	A	721	LYS	1	0.945	0.967	78.852	-3.754	-3.754	0.000	0.000	0.000	0.000
191	A	722	SER	0	-0.046	-0.015	76.892	0.060	0.060	0.000	0.000	0.000	0.000
192	A	723	SER	0	0.044	0.000	74.429	0.069	0.069	0.000	0.000	0.000	0.000
193	A	724	ARG	1	0.836	0.897	74.063	-4.045	-4.045	0.000	0.000	0.000	0.000
194	A	725	LYS	1	0.954	0.981	74.804	-4.209	-4.209	0.000	0.000	0.000	0.000
195	A	726	GLN	0	-0.021	-0.007	70.197	0.052	0.052	0.000	0.000	0.000	0.000
196	A	727	ILE	0	0.008	0.015	70.223	0.062	0.062	0.000	0.000	0.000	0.000
197	A	728	ASP	-1	-0.844	-0.950	70.487	4.354	4.354	0.000	0.000	0.000	0.000
198	A	729	GLY	0	-0.025	-0.009	70.626	0.034	0.034	0.000	0.000	0.000	0.000
199	A	730	LEU	0	-0.006	-0.003	65.268	0.062	0.062	0.000	0.000	0.000	0.000
200	A	731	LYS	1	0.831	0.924	66.213	-4.399	-4.399	0.000	0.000	0.000	0.000
201	A	732	ALA	0	-0.074	-0.027	67.271	0.033	0.033	0.000	0.000	0.000	0.000
202	A	733	VAL	0	-0.030	-0.012	61.855	0.047	0.047	0.000	0.000	0.000	0.000
203	A	734	GLY	0	0.001	0.005	62.324	0.082	0.082	0.000	0.000	0.000	0.000
204	A	735	LEU	0	-0.020	-0.007	61.335	0.011	0.011	0.000	0.000	0.000	0.000
205	A	736	ASP	-1	-0.833	-0.933	65.352	4.435	4.435	0.000	0.000	0.000	0.000
206	A	737	PHE	0	0.057	0.017	63.437	0.008	0.008	0.000	0.000	0.000	0.000
207	A	738	VAL	0	-0.022	-0.011	69.525	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	739	TYR	0	0.027	0.010	67.880	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	740	LYS	1	0.865	0.956	66.270	-4.839	-4.839	0.000	0.000	0.000	0.000
210	A	741	LEU	0	-0.019	0.014	72.651	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	742	ASP	-1	-0.801	-0.890	75.116	4.055	4.055	0.000	0.000	0.000	0.000
212	A	743	GLU	-1	-0.956	-0.990	73.456	4.276	4.276	0.000	0.000	0.000	0.000
213	A	744	PHE	0	0.034	0.012	74.602	-0.055	-0.055	0.000	0.000	0.000	0.000
214	A	745	ILE	0	-0.042	-0.033	76.946	-0.051	-0.051	0.000	0.000	0.000	0.000
215	A	746	LYS	1	0.911	0.964	78.229	-4.123	-4.123	0.000	0.000	0.000	0.000
216	A	747	LYS	1	0.789	0.899	75.958	-4.212	-4.212	0.000	0.000	0.000	0.000
217	A	748	ASN	0	-0.016	-0.021	77.987	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	749	SER	0	0.032	0.017	82.287	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	750	ASP	-1	-0.924	-0.965	85.541	3.638	3.638	0.000	0.000	0.000	0.000
220	A	751	LYS	1	0.849	0.933	80.635	-3.962	-3.962	0.000	0.000	0.000	0.000
221	A	752	ILE	0	0.004	0.011	81.433	0.035	0.035	0.000	0.000	0.000	0.000
222	A	753	ARG	1	0.957	0.984	85.387	-3.447	-3.447	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:525:ASP)