FMO DATABASE

FMODB ID: LJ2J9

Calculation Name: 4P1N-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P1N

Chain ID: B

ChEMBL ID:

UniProt ID: W0TA43

Base Structure: X-ray

Registration Date: 2023-06-20

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2509727.14664
FMO2-HF: Nuclear repulsion	2421921.316175
FMO2-HF: Total energy	-87805.830465
FMO2-MP2: Total energy	-88056.932799

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(B:568:ASP)

Summations of interaction energy for fragment #1(B:568: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.
-56.975	-59.022	35.415	-17.725	-15.641	0.132

Interaction energy analysis for fragmet #1(B:568:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.812 / q_NPA : -0.888

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	B	570	ASN	0	0.005	-0.018	2.498	-8.137	-4.191	1.300	-2.379	-2.867	0.003
4	B	571	ILE	0	0.072	0.045	3.637	-7.415	-6.577	0.012	-0.284	-0.566	0.002
5	B	572	THR	0	0.016	0.004	5.482	-5.740	-5.646	-0.001	-0.004	-0.089	0.000
6	B	573	PRO	0	0.021	0.014	6.917	-2.570	-2.570	0.000	0.000	0.000	0.000
7	B	574	PHE	0	-0.003	0.004	8.074	-2.154	-2.154	0.000	0.000	0.000	0.000
8	B	575	VAL	0	0.021	0.015	9.138	-2.256	-2.256	0.000	0.000	0.000	0.000
9	B	576	GLU	-1	-0.897	-0.966	11.446	19.308	19.308	0.000	0.000	0.000	0.000
10	B	577	SER	0	-0.033	-0.005	13.198	-1.622	-1.622	0.000	0.000	0.000	0.000
11	B	578	LEU	0	0.030	0.013	12.914	-1.220	-1.220	0.000	0.000	0.000	0.000
12	B	579	SER	0	0.003	-0.008	15.018	-1.134	-1.134	0.000	0.000	0.000	0.000
13	B	580	ALA	0	-0.011	0.002	17.428	-0.955	-0.955	0.000	0.000	0.000	0.000
14	B	581	LYS	1	0.959	0.985	16.884	-16.836	-16.836	0.000	0.000	0.000	0.000
15	B	582	ALA	0	0.000	0.006	19.890	-0.681	-0.681	0.000	0.000	0.000	0.000
16	B	583	PHE	0	-0.015	-0.001	21.328	-0.662	-0.662	0.000	0.000	0.000	0.000
17	B	584	VAL	0	-0.003	0.010	23.283	-0.644	-0.644	0.000	0.000	0.000	0.000
18	B	585	MET	0	-0.010	0.006	24.819	-0.710	-0.710	0.000	0.000	0.000	0.000
19	B	586	TYR	0	0.005	-0.039	25.421	-0.379	-0.379	0.000	0.000	0.000	0.000
20	B	587	SER	0	-0.017	-0.033	27.024	-0.442	-0.442	0.000	0.000	0.000	0.000
21	B	588	PHE	0	-0.073	-0.030	29.247	-0.516	-0.516	0.000	0.000	0.000	0.000
22	B	589	ALA	0	0.060	0.012	30.165	-0.366	-0.366	0.000	0.000	0.000	0.000
23	B	590	GLU	-1	-0.769	-0.856	30.330	9.456	9.456	0.000	0.000	0.000	0.000
24	B	591	MET	0	-0.071	-0.017	32.884	-0.383	-0.383	0.000	0.000	0.000	0.000
25	B	592	LYS	1	0.856	0.900	34.997	-8.485	-8.485	0.000	0.000	0.000	0.000
26	B	593	PHE	0	0.029	0.017	34.779	-0.256	-0.256	0.000	0.000	0.000	0.000
27	B	594	SER	0	0.028	-0.006	36.639	-0.269	-0.269	0.000	0.000	0.000	0.000
28	B	595	GLN	0	-0.118	-0.045	38.557	-0.324	-0.324	0.000	0.000	0.000	0.000
29	B	596	ILE	0	-0.037	-0.009	39.051	-0.200	-0.200	0.000	0.000	0.000	0.000
30	B	597	LEU	0	-0.078	-0.023	38.253	-0.191	-0.191	0.000	0.000	0.000	0.000
31	B	654	ILE	0	-0.026	-0.025	46.383	-0.018	-0.018	0.000	0.000	0.000	0.000
32	B	655	PRO	0	0.025	0.015	49.495	-0.030	-0.030	0.000	0.000	0.000	0.000
33	B	656	ALA	0	0.094	0.042	49.309	0.141	0.141	0.000	0.000	0.000	0.000
34	B	657	PRO	0	0.034	0.014	48.509	0.135	0.135	0.000	0.000	0.000	0.000
35	B	658	GLU	-1	-0.938	-0.972	46.070	6.750	6.750	0.000	0.000	0.000	0.000
36	B	659	LEU	0	0.002	0.000	44.276	0.219	0.219	0.000	0.000	0.000	0.000
37	B	660	LYS	1	0.909	0.932	43.471	-6.786	-6.786	0.000	0.000	0.000	0.000
38	B	661	LYS	1	0.932	0.984	42.234	-7.136	-7.136	0.000	0.000	0.000	0.000
39	B	662	LEU	0	0.011	0.006	40.392	0.257	0.257	0.000	0.000	0.000	0.000
40	B	663	CYS	0	-0.036	-0.019	38.852	0.258	0.258	0.000	0.000	0.000	0.000
41	B	664	MET	0	0.024	0.008	37.804	0.356	0.356	0.000	0.000	0.000	0.000
42	B	665	GLU	-1	-0.827	-0.905	36.543	8.145	8.145	0.000	0.000	0.000	0.000
43	B	666	SER	0	0.000	-0.007	34.583	0.316	0.316	0.000	0.000	0.000	0.000
44	B	667	LEU	0	-0.004	0.003	33.083	0.364	0.364	0.000	0.000	0.000	0.000
45	B	668	LEU	0	0.040	0.016	32.109	0.380	0.380	0.000	0.000	0.000	0.000
46	B	669	LEU	0	-0.027	-0.002	30.151	0.402	0.402	0.000	0.000	0.000	0.000
47	B	670	TYR	0	-0.025	-0.051	28.552	0.420	0.420	0.000	0.000	0.000	0.000
48	B	671	LEU	0	-0.020	-0.011	27.501	0.484	0.484	0.000	0.000	0.000	0.000
49	B	672	LYS	1	0.849	0.924	25.124	-11.153	-11.153	0.000	0.000	0.000	0.000
50	B	673	SER	0	-0.042	-0.046	24.175	0.667	0.667	0.000	0.000	0.000	0.000
51	B	674	LEU	0	-0.002	-0.010	22.684	0.778	0.778	0.000	0.000	0.000	0.000
52	B	675	THR	0	-0.026	-0.034	22.036	0.744	0.744	0.000	0.000	0.000	0.000
53	B	676	ILE	0	-0.021	-0.017	18.870	0.893	0.893	0.000	0.000	0.000	0.000
54	B	677	LEU	0	-0.014	-0.004	18.028	1.176	1.176	0.000	0.000	0.000	0.000
55	B	678	ALA	0	0.005	-0.011	17.447	1.096	1.096	0.000	0.000	0.000	0.000
56	B	679	SER	0	-0.037	-0.014	16.459	1.421	1.421	0.000	0.000	0.000	0.000
57	B	680	SER	0	0.058	0.025	13.569	1.915	1.915	0.000	0.000	0.000	0.000
58	B	681	MET	0	-0.018	-0.002	12.535	2.260	2.260	0.000	0.000	0.000	0.000
59	B	682	LYS	1	0.956	0.983	13.086	-14.393	-14.393	0.000	0.000	0.000	0.000
60	B	683	LEU	0	0.015	0.027	9.038	1.353	1.353	0.000	0.000	0.000	0.000
61	B	684	THR	0	-0.003	-0.020	8.433	3.785	3.785	0.000	0.000	0.000	0.000
62	B	685	SER	0	-0.053	-0.024	8.909	2.963	2.963	0.000	0.000	0.000	0.000
63	B	686	LYS	1	0.942	0.970	9.962	-24.270	-24.270	0.000	0.000	0.000	0.000
64	B	687	TRP	0	-0.020	-0.016	1.726	-13.964	-11.608	5.934	-4.526	-3.764	0.007
65	B	688	TRP	0	-0.034	-0.015	5.981	5.710	5.710	0.000	0.000	0.000	0.000
66	B	689	TYR	0	-0.055	-0.035	7.919	0.326	0.326	0.000	0.000	0.000	0.000
67	B	690	GLU	-1	-0.885	-0.941	7.505	26.745	26.745	0.000	0.000	0.000	0.000
68	B	691	ASN	0	-0.113	-0.061	1.765	-26.601	-31.158	13.969	-5.108	-4.304	0.057
69	B	692	GLU	-1	-0.830	-0.881	4.703	39.753	39.796	-0.001	-0.006	-0.035	0.000
70	B	693	SER	0	-0.017	-0.029	6.056	4.197	4.197	0.000	0.000	0.000	0.000
71	B	694	LYS	1	0.852	0.914	6.304	-39.657	-39.657	0.000	0.000	0.000	0.000
72	B	695	ASN	0	-0.038	-0.028	1.746	-34.760	-39.534	14.203	-5.417	-4.012	0.063
73	B	696	CYS	0	-0.019	0.000	5.144	2.146	2.153	-0.001	-0.001	-0.004	0.000
74	B	697	THR	0	-0.033	-0.008	7.505	-3.301	-3.301	0.000	0.000	0.000	0.000
75	B	698	LEU	0	0.075	0.024	9.309	-1.345	-1.345	0.000	0.000	0.000	0.000
76	B	699	LYS	1	0.931	0.956	11.837	-20.921	-20.921	0.000	0.000	0.000	0.000
77	B	700	LEU	0	0.030	0.027	6.911	-1.489	-1.489	0.000	0.000	0.000	0.000
78	B	701	ASN	0	0.038	0.008	10.908	-1.944	-1.944	0.000	0.000	0.000	0.000
79	B	702	ILE	0	-0.011	0.004	13.432	-1.163	-1.163	0.000	0.000	0.000	0.000
80	B	703	LEU	0	0.009	0.001	12.196	-0.944	-0.944	0.000	0.000	0.000	0.000
81	B	704	VAL	0	0.033	0.015	11.680	-1.035	-1.035	0.000	0.000	0.000	0.000
82	B	705	GLN	0	-0.060	-0.027	14.816	-1.503	-1.503	0.000	0.000	0.000	0.000
83	B	706	TRP	0	0.034	0.025	18.075	-0.745	-0.745	0.000	0.000	0.000	0.000
84	B	707	ILE	0	-0.003	-0.004	14.541	-0.748	-0.748	0.000	0.000	0.000	0.000
85	B	708	ARG	1	0.933	0.966	18.417	-15.912	-15.912	0.000	0.000	0.000	0.000
86	B	709	ASP	-1	-0.926	-0.965	20.045	13.238	13.238	0.000	0.000	0.000	0.000
87	B	710	ARG	1	0.876	0.925	21.900	-13.152	-13.152	0.000	0.000	0.000	0.000
88	B	711	PHE	0	-0.032	-0.002	21.247	-0.483	-0.483	0.000	0.000	0.000	0.000
89	B	712	ASN	0	0.036	-0.002	23.316	-0.367	-0.367	0.000	0.000	0.000	0.000
90	B	713	GLU	-1	-0.723	-0.787	26.065	10.617	10.617	0.000	0.000	0.000	0.000
91	B	714	CYS	0	-0.065	-0.040	25.914	-0.418	-0.418	0.000	0.000	0.000	0.000
92	B	715	LEU	0	0.003	-0.002	26.990	-0.378	-0.378	0.000	0.000	0.000	0.000
93	B	716	ASP	-1	-0.910	-0.941	28.849	9.924	9.924	0.000	0.000	0.000	0.000
94	B	717	LYS	1	0.777	0.863	31.168	-10.252	-10.252	0.000	0.000	0.000	0.000
95	B	718	ALA	0	0.012	0.001	31.081	-0.340	-0.340	0.000	0.000	0.000	0.000
96	B	719	GLU	-1	-0.837	-0.918	32.477	9.076	9.076	0.000	0.000	0.000	0.000
97	B	720	PHE	0	-0.036	-0.010	34.724	-0.385	-0.385	0.000	0.000	0.000	0.000
98	B	721	LEU	0	-0.018	-0.019	34.609	-0.282	-0.282	0.000	0.000	0.000	0.000
99	B	722	ARG	1	0.856	0.935	32.679	-9.465	-9.465	0.000	0.000	0.000	0.000
100	B	723	LEU	0	-0.019	0.003	38.039	-0.223	-0.223	0.000	0.000	0.000	0.000
101	B	724	LYS	1	0.959	0.971	40.579	-7.488	-7.488	0.000	0.000	0.000	0.000
102	B	725	LEU	0	0.011	-0.013	39.434	-0.202	-0.202	0.000	0.000	0.000	0.000
103	B	726	HIS	0	-0.007	0.003	40.724	-0.286	-0.286	0.000	0.000	0.000	0.000
104	B	727	THR	0	-0.022	0.001	44.202	-0.197	-0.197	0.000	0.000	0.000	0.000
105	B	728	LEU	0	-0.013	-0.016	44.390	-0.146	-0.146	0.000	0.000	0.000	0.000
106	B	729	ASN	0	0.061	0.045	43.915	-0.178	-0.178	0.000	0.000	0.000	0.000
107	B	730	GLN	0	-0.047	-0.010	47.858	-0.034	-0.034	0.000	0.000	0.000	0.000
108	B	731	SER	0	-0.089	-0.044	50.244	-0.156	-0.156	0.000	0.000	0.000	0.000
109	B	732	GLU	-1	-0.969	-0.983	50.464	6.021	6.021	0.000	0.000	0.000	0.000
110	B	733	ASP	-1	-0.971	-1.053	52.273	5.872	5.872	0.000	0.000	0.000	0.000
111	B	734	PRO	0	0.083	0.130	53.366	0.047	0.047	0.000	0.000	0.000	0.000
112	B	735	GLN	0	-0.121	-0.076	54.740	-0.067	-0.067	0.000	0.000	0.000	0.000
113	B	736	VAL	0	-0.008	0.002	52.186	0.061	0.061	0.000	0.000	0.000	0.000
114	B	737	LEU	0	-0.014	-0.016	46.789	0.124	0.124	0.000	0.000	0.000	0.000
115	B	738	ASP	-1	-0.987	-0.993	48.225	6.442	6.442	0.000	0.000	0.000	0.000
116	B	739	ASP	-1	-0.876	-0.940	49.044	6.004	6.004	0.000	0.000	0.000	0.000
117	B	740	GLU	-1	-0.961	-0.968	46.500	6.826	6.826	0.000	0.000	0.000	0.000
118	B	741	PRO	0	-0.036	-0.009	44.863	0.081	0.081	0.000	0.000	0.000	0.000
119	B	742	THR	0	0.029	0.002	39.788	0.104	0.104	0.000	0.000	0.000	0.000
120	B	743	ILE	0	-0.058	-0.027	37.590	0.060	0.060	0.000	0.000	0.000	0.000
121	B	744	PHE	0	0.045	0.032	35.488	0.095	0.095	0.000	0.000	0.000	0.000
122	B	745	VAL	0	0.026	0.000	30.529	-0.060	-0.060	0.000	0.000	0.000	0.000
123	B	746	GLU	-1	-0.791	-0.916	30.673	9.701	9.701	0.000	0.000	0.000	0.000
124	B	747	LYS	1	0.906	0.966	32.256	-7.741	-7.741	0.000	0.000	0.000	0.000
125	B	748	LEU	0	-0.001	0.001	33.690	-0.065	-0.065	0.000	0.000	0.000	0.000
126	B	749	ILE	0	0.000	0.000	28.060	0.000	0.000	0.000	0.000	0.000	0.000
127	B	750	TYR	0	0.015	0.007	31.482	0.079	0.079	0.000	0.000	0.000	0.000
128	B	751	ASP	-1	-0.821	-0.926	32.943	8.055	8.055	0.000	0.000	0.000	0.000
129	B	752	ARG	1	0.928	0.991	32.489	-9.063	-9.063	0.000	0.000	0.000	0.000
130	B	753	ALA	0	0.018	-0.005	30.130	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	754	LEU	0	0.032	0.034	31.825	0.023	0.023	0.000	0.000	0.000	0.000
132	B	755	ASP	-1	-0.867	-0.905	34.724	7.814	7.814	0.000	0.000	0.000	0.000
133	B	756	ILE	0	-0.066	-0.025	31.181	-0.151	-0.151	0.000	0.000	0.000	0.000
134	B	757	SER	0	0.038	-0.010	31.625	0.009	0.009	0.000	0.000	0.000	0.000
135	B	758	ARG	1	0.836	0.913	34.111	-7.759	-7.759	0.000	0.000	0.000	0.000
136	B	759	ASN	0	-0.009	-0.023	37.234	-0.341	-0.341	0.000	0.000	0.000	0.000
137	B	760	ALA	0	-0.004	0.003	34.111	-0.110	-0.110	0.000	0.000	0.000	0.000
138	B	761	ALA	0	0.036	0.028	36.053	-0.070	-0.070	0.000	0.000	0.000	0.000
139	B	762	ARG	1	0.813	0.889	37.877	-6.915	-6.915	0.000	0.000	0.000	0.000
140	B	763	LEU	0	0.040	0.009	37.126	-0.119	-0.119	0.000	0.000	0.000	0.000
141	B	764	GLU	-1	-0.798	-0.904	35.455	8.359	8.359	0.000	0.000	0.000	0.000
142	B	765	MET	0	-0.093	-0.043	38.677	-0.066	-0.066	0.000	0.000	0.000	0.000
143	B	766	GLU	-1	-0.858	-0.906	42.128	6.713	6.713	0.000	0.000	0.000	0.000
144	B	767	GLY	0	-0.024	-0.001	41.794	-0.086	-0.086	0.000	0.000	0.000	0.000
145	B	768	GLY	0	-0.004	0.009	39.909	0.032	0.032	0.000	0.000	0.000	0.000
146	B	769	ASN	0	0.010	-0.013	34.862	0.330	0.330	0.000	0.000	0.000	0.000
147	B	770	TYR	0	0.110	0.027	33.407	0.101	0.101	0.000	0.000	0.000	0.000
148	B	771	ASN	0	0.070	0.038	30.763	0.180	0.180	0.000	0.000	0.000	0.000
149	B	772	THR	0	-0.045	-0.014	30.717	0.219	0.219	0.000	0.000	0.000	0.000
150	B	773	CYS	0	-0.027	-0.012	32.274	0.063	0.063	0.000	0.000	0.000	0.000
151	B	774	GLU	-1	-0.862	-0.929	25.855	11.295	11.295	0.000	0.000	0.000	0.000
152	B	775	LEU	0	0.020	0.008	26.511	0.308	0.308	0.000	0.000	0.000	0.000
153	B	776	ALA	0	0.006	0.025	28.029	0.229	0.229	0.000	0.000	0.000	0.000
154	B	777	TYR	0	-0.008	-0.024	29.028	0.063	0.063	0.000	0.000	0.000	0.000
155	B	778	ALA	0	0.019	0.009	24.021	0.173	0.173	0.000	0.000	0.000	0.000
156	B	779	THR	0	-0.035	-0.030	24.884	0.437	0.437	0.000	0.000	0.000	0.000
157	B	780	SER	0	-0.016	-0.040	26.614	0.131	0.131	0.000	0.000	0.000	0.000
158	B	781	LEU	0	-0.031	-0.008	24.188	-0.066	-0.066	0.000	0.000	0.000	0.000
159	B	782	TRP	0	0.035	0.013	17.561	0.534	0.534	0.000	0.000	0.000	0.000
160	B	783	MET	0	-0.080	-0.035	23.253	0.100	0.100	0.000	0.000	0.000	0.000
161	B	784	LEU	0	0.014	-0.004	26.081	-0.016	-0.016	0.000	0.000	0.000	0.000
162	B	785	GLU	-1	-0.930	-0.977	20.365	13.702	13.702	0.000	0.000	0.000	0.000
163	B	786	ILE	0	-0.051	-0.015	22.220	0.294	0.294	0.000	0.000	0.000	0.000
164	B	787	LEU	0	-0.027	-0.023	23.313	0.037	0.037	0.000	0.000	0.000	0.000
165	B	788	LEU	0	-0.048	-0.017	23.794	-0.270	-0.270	0.000	0.000	0.000	0.000
166	B	789	ASP	-1	-0.850	-0.905	18.167	16.041	16.041	0.000	0.000	0.000	0.000
167	B	790	GLU	-1	-0.895	-0.938	20.690	11.857	11.857	0.000	0.000	0.000	0.000
168	B	791	HIS	0	-0.091	-0.053	15.941	0.233	0.233	0.000	0.000	0.000	0.000
169	B	792	LEU	0	-0.098	-0.057	18.671	0.165	0.165	0.000	0.000	0.000	0.000
170	B	793	SER	0	-0.042	-0.009	22.087	-0.582	-0.582	0.000	0.000	0.000	0.000
171	B	794	SER	0	0.007	0.005	24.902	-0.508	-0.508	0.000	0.000	0.000	0.000
172	B	795	ASN	0	-0.022	-0.033	26.839	0.177	0.177	0.000	0.000	0.000	0.000
173	B	796	GLU	-1	-0.786	-0.850	26.419	11.348	11.348	0.000	0.000	0.000	0.000
174	B	797	VAL	0	-0.050	-0.015	29.602	-0.086	-0.086	0.000	0.000	0.000	0.000
175	B	798	TYR	0	-0.069	-0.022	32.327	-0.374	-0.374	0.000	0.000	0.000	0.000
176	B	799	ASP	-1	-0.830	-0.915	31.078	10.250	10.250	0.000	0.000	0.000	0.000
177	B	800	ASP	-1	-0.883	-0.960	30.591	9.681	9.681	0.000	0.000	0.000	0.000
178	B	801	GLY	0	-0.064	-0.019	32.754	-0.306	-0.306	0.000	0.000	0.000	0.000
179	B	802	TYR	0	-0.111	-0.066	30.333	-0.103	-0.103	0.000	0.000	0.000	0.000
180	B	803	SER	0	-0.055	-0.052	26.929	0.496	0.496	0.000	0.000	0.000	0.000
181	B	804	SER	0	-0.029	0.025	26.940	0.726	0.726	0.000	0.000	0.000	0.000
182	B	805	ASN	0	0.014	0.006	26.194	-0.754	-0.754	0.000	0.000	0.000	0.000
183	B	806	ILE	0	0.048	0.035	27.752	0.260	0.260	0.000	0.000	0.000	0.000
184	B	807	THR	0	-0.029	-0.021	27.157	-0.009	-0.009	0.000	0.000	0.000	0.000
185	B	808	SER	0	0.017	0.005	29.824	-0.288	-0.288	0.000	0.000	0.000	0.000
186	B	809	LEU	0	-0.054	-0.011	29.125	-0.225	-0.225	0.000	0.000	0.000	0.000
187	B	810	ASP	-1	-0.782	-0.853	32.691	8.441	8.441	0.000	0.000	0.000	0.000
188	B	811	GLU	-1	-0.900	-0.982	30.768	9.961	9.961	0.000	0.000	0.000	0.000
189	B	812	SER	0	-0.096	-0.071	33.303	0.052	0.052	0.000	0.000	0.000	0.000
190	B	813	ASP	-1	-0.800	-0.905	33.515	8.534	8.534	0.000	0.000	0.000	0.000
191	B	814	LYS	1	0.922	0.962	28.179	-10.032	-10.032	0.000	0.000	0.000	0.000
192	B	815	GLU	-1	-0.904	-0.959	30.244	9.525	9.525	0.000	0.000	0.000	0.000
193	B	816	MET	0	-0.010	-0.003	32.352	-0.006	-0.006	0.000	0.000	0.000	0.000
194	B	817	ILE	0	0.001	-0.009	28.287	0.029	0.029	0.000	0.000	0.000	0.000
195	B	818	ARG	1	0.953	0.981	26.406	-10.283	-10.283	0.000	0.000	0.000	0.000
196	B	819	LYS	1	0.882	0.958	29.236	-8.372	-8.372	0.000	0.000	0.000	0.000
197	B	820	TYR	0	0.021	0.001	31.758	-0.012	-0.012	0.000	0.000	0.000	0.000
198	B	821	VAL	0	0.057	0.033	25.079	0.012	0.012	0.000	0.000	0.000	0.000
199	B	822	SER	0	-0.024	-0.007	27.947	0.173	0.173	0.000	0.000	0.000	0.000
200	B	823	SER	0	-0.085	-0.039	29.097	-0.069	-0.069	0.000	0.000	0.000	0.000
201	B	824	ILE	0	0.035	0.018	28.819	-0.101	-0.101	0.000	0.000	0.000	0.000
202	B	825	ALA	0	0.045	0.024	25.786	0.049	0.049	0.000	0.000	0.000	0.000
203	B	826	ASN	0	-0.063	-0.044	27.471	0.201	0.201	0.000	0.000	0.000	0.000
204	B	827	ARG	1	0.851	0.938	30.108	-8.600	-8.600	0.000	0.000	0.000	0.000
205	B	828	LEU	0	0.032	0.018	25.112	-0.111	-0.111	0.000	0.000	0.000	0.000
206	B	829	LYS	1	0.958	0.973	24.594	-11.129	-11.129	0.000	0.000	0.000	0.000
207	B	830	ALA	0	0.002	0.014	28.635	-0.100	-0.100	0.000	0.000	0.000	0.000
208	B	831	LEU	0	-0.046	-0.020	30.984	-0.148	-0.148	0.000	0.000	0.000	0.000
209	B	832	LYS	1	0.885	0.926	23.396	-11.841	-11.841	0.000	0.000	0.000	0.000
210	B	833	SER	0	-0.043	-0.023	29.748	0.006	0.006	0.000	0.000	0.000	0.000
211	B	834	LYS	1	0.837	0.920	31.756	-8.248	-8.248	0.000	0.000	0.000	0.000
212	B	835	MET	0	-0.048	0.001	30.286	-0.160	-0.160	0.000	0.000	0.000	0.000
213	B	836	SER	0	-0.031	0.004	29.914	0.133	0.133	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:568:ASP)