FMO DATABASE

FMODB ID: 2212R

Calculation Name: 4P1N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P1N

Chain ID: A

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	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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2102377.64254
FMO2-HF: Nuclear repulsion	2022788.998724
FMO2-HF: Total energy	-79588.643816
FMO2-MP2: Total energy	-79816.328017

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:567:SER)

Summations of interaction energy for fragment #1(A:567:SER)

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.
-1.53	4.021	2.128	-3.114	-4.562	0.009

Interaction energy analysis for fragmet #1(A:567:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.004

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	569	SER	0	-0.017	-0.022	3.840	-0.097	2.047	-0.019	-1.220	-0.905	0.007
4	A	570	ASN	0	-0.004	0.007	6.394	1.189	1.189	0.000	0.000	0.000	0.000
5	A	571	ILE	0	0.088	0.057	2.310	-0.777	-0.844	1.766	-0.560	-1.138	-0.003
6	A	572	THR	0	-0.040	-0.038	5.118	0.542	0.593	-0.001	-0.004	-0.045	0.000
7	A	573	PRO	0	0.036	0.011	7.700	0.193	0.193	0.000	0.000	0.000	0.000
8	A	574	PHE	0	0.047	0.026	4.329	0.086	0.299	-0.001	-0.034	-0.178	0.000
9	A	575	VAL	0	0.011	0.007	6.969	0.151	0.151	0.000	0.000	0.000	0.000
10	A	576	GLU	-1	-0.847	-0.897	9.314	-0.103	-0.103	0.000	0.000	0.000	0.000
11	A	577	SER	0	-0.009	0.003	11.173	0.043	0.043	0.000	0.000	0.000	0.000
12	A	578	LEU	0	0.029	0.006	8.830	0.005	0.005	0.000	0.000	0.000	0.000
13	A	579	SER	0	-0.023	-0.028	12.819	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	580	ALA	0	0.006	0.017	15.136	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	581	LYS	1	0.821	0.912	13.620	-0.561	-0.561	0.000	0.000	0.000	0.000
16	A	582	ALA	0	0.019	-0.001	16.752	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	583	PHE	0	-0.024	-0.004	18.438	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	584	VAL	0	-0.003	-0.001	20.780	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	585	MET	0	-0.019	0.005	21.111	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	586	TYR	0	0.003	-0.031	22.495	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	587	SER	0	-0.021	-0.016	24.192	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	588	PHE	0	-0.032	-0.019	26.246	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	589	ALA	0	0.030	-0.002	26.502	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	590	GLU	-1	-0.769	-0.845	27.714	0.164	0.164	0.000	0.000	0.000	0.000
25	A	591	MET	0	-0.046	-0.007	30.153	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	592	LYS	1	0.853	0.920	31.949	-0.158	-0.158	0.000	0.000	0.000	0.000
27	A	593	PHE	0	0.032	0.014	31.888	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	594	SER	0	-0.041	-0.029	33.909	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	595	GLN	0	-0.008	0.005	36.100	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	596	ILE	0	-0.051	-0.012	35.895	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	597	LEU	0	-0.087	-0.045	36.098	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	652	ASN	0	-0.007	-0.023	47.051	0.001	0.001	0.000	0.000	0.000	0.000
33	A	653	LEU	0	-0.017	-0.008	48.238	0.003	0.003	0.000	0.000	0.000	0.000
34	A	654	ILE	0	0.043	0.023	43.131	0.000	0.000	0.000	0.000	0.000	0.000
35	A	655	PRO	0	0.018	0.013	46.544	0.001	0.001	0.000	0.000	0.000	0.000
36	A	656	ALA	0	0.071	0.034	45.149	0.004	0.004	0.000	0.000	0.000	0.000
37	A	657	PRO	0	0.041	0.008	43.705	0.006	0.006	0.000	0.000	0.000	0.000
38	A	658	GLU	-1	-0.936	-0.959	42.108	0.105	0.105	0.000	0.000	0.000	0.000
39	A	659	LEU	0	-0.010	-0.015	40.193	0.007	0.007	0.000	0.000	0.000	0.000
40	A	660	LYS	1	0.842	0.900	39.409	-0.121	-0.121	0.000	0.000	0.000	0.000
41	A	661	LYS	1	0.910	0.954	36.818	-0.134	-0.134	0.000	0.000	0.000	0.000
42	A	662	LEU	0	0.002	0.007	36.011	0.010	0.010	0.000	0.000	0.000	0.000
43	A	663	CYS	0	-0.044	-0.020	34.738	0.009	0.009	0.000	0.000	0.000	0.000
44	A	664	MET	0	0.004	-0.001	32.179	0.016	0.016	0.000	0.000	0.000	0.000
45	A	665	GLU	-1	-0.779	-0.875	31.573	0.168	0.168	0.000	0.000	0.000	0.000
46	A	666	SER	0	-0.006	-0.007	30.047	0.014	0.014	0.000	0.000	0.000	0.000
47	A	667	LEU	0	0.007	0.009	28.456	0.016	0.016	0.000	0.000	0.000	0.000
48	A	668	LEU	0	0.025	0.001	27.256	0.024	0.024	0.000	0.000	0.000	0.000
49	A	669	LEU	0	-0.003	0.014	25.439	0.029	0.029	0.000	0.000	0.000	0.000
50	A	670	TYR	0	-0.010	-0.038	24.192	0.025	0.025	0.000	0.000	0.000	0.000
51	A	671	LEU	0	0.005	0.008	23.165	0.032	0.032	0.000	0.000	0.000	0.000
52	A	672	LYS	1	0.912	0.972	19.877	-0.391	-0.391	0.000	0.000	0.000	0.000
53	A	673	SER	0	-0.013	-0.037	19.515	0.042	0.042	0.000	0.000	0.000	0.000
54	A	674	LEU	0	-0.029	-0.016	18.705	0.045	0.045	0.000	0.000	0.000	0.000
55	A	675	THR	0	-0.019	-0.007	16.444	0.061	0.061	0.000	0.000	0.000	0.000
56	A	676	ILE	0	-0.008	0.004	14.588	0.110	0.110	0.000	0.000	0.000	0.000
57	A	677	LEU	0	-0.037	-0.024	13.803	0.095	0.095	0.000	0.000	0.000	0.000
58	A	678	ALA	0	0.011	0.004	13.969	0.075	0.075	0.000	0.000	0.000	0.000
59	A	679	SER	0	0.045	0.020	9.925	0.179	0.179	0.000	0.000	0.000	0.000
60	A	680	SER	0	0.002	0.006	9.386	0.357	0.357	0.000	0.000	0.000	0.000
61	A	681	MET	0	0.004	0.018	9.116	0.184	0.184	0.000	0.000	0.000	0.000
62	A	682	LYS	1	0.931	0.975	9.001	-1.713	-1.713	0.000	0.000	0.000	0.000
63	A	683	LEU	0	0.001	0.002	2.957	0.037	0.450	0.101	-0.138	-0.376	0.000
64	A	684	THR	0	0.002	-0.025	5.258	1.064	1.064	0.000	0.000	0.000	0.000
65	A	685	SER	0	-0.028	-0.011	6.995	-0.064	-0.064	0.000	0.000	0.000	0.000
66	A	686	LYS	1	0.864	0.913	4.710	-2.802	-2.727	-0.001	-0.005	-0.068	0.000
67	A	687	TRP	0	-0.028	-0.021	2.823	-1.342	1.070	0.283	-1.084	-1.610	0.005
68	A	688	TRP	0	-0.022	-0.004	4.246	-1.912	-1.817	0.002	-0.052	-0.046	0.000
69	A	689	TYR	0	-0.013	-0.019	7.906	-0.521	-0.521	0.000	0.000	0.000	0.000
70	A	690	GLU	-1	-0.859	-0.898	4.699	0.712	0.816	-0.001	-0.003	-0.100	0.000
71	A	691	ASN	0	-0.020	-0.009	3.910	-0.143	-0.032	-0.001	-0.014	-0.096	0.000
72	A	692	GLU	-1	-0.905	-0.953	6.522	-0.277	-0.277	0.000	0.000	0.000	0.000
73	A	693	SER	0	-0.071	-0.032	9.855	0.201	0.201	0.000	0.000	0.000	0.000
74	A	694	LYS	1	0.860	0.927	9.617	0.214	0.214	0.000	0.000	0.000	0.000
75	A	695	ASN	0	0.005	0.009	10.890	0.176	0.176	0.000	0.000	0.000	0.000
76	A	696	CYS	0	-0.012	0.001	10.613	-0.096	-0.096	0.000	0.000	0.000	0.000
77	A	697	THR	0	0.006	0.012	11.623	0.045	0.045	0.000	0.000	0.000	0.000
78	A	698	LEU	0	0.092	0.031	13.755	0.073	0.073	0.000	0.000	0.000	0.000
79	A	699	LYS	1	0.836	0.896	13.827	0.222	0.222	0.000	0.000	0.000	0.000
80	A	700	LEU	0	0.047	0.035	8.185	0.048	0.048	0.000	0.000	0.000	0.000
81	A	701	ASN	0	0.031	0.007	12.252	0.058	0.058	0.000	0.000	0.000	0.000
82	A	702	ILE	0	-0.005	0.000	14.871	0.050	0.050	0.000	0.000	0.000	0.000
83	A	703	LEU	0	0.015	0.006	12.747	0.028	0.028	0.000	0.000	0.000	0.000
84	A	704	VAL	0	0.036	0.014	11.499	0.059	0.059	0.000	0.000	0.000	0.000
85	A	705	GLN	0	-0.046	-0.022	14.231	0.036	0.036	0.000	0.000	0.000	0.000
86	A	706	TRP	0	0.061	0.031	16.915	0.014	0.014	0.000	0.000	0.000	0.000
87	A	707	ILE	0	0.002	-0.002	12.575	0.013	0.013	0.000	0.000	0.000	0.000
88	A	708	ARG	1	0.817	0.891	16.818	-0.209	-0.209	0.000	0.000	0.000	0.000
89	A	709	ASP	-1	-0.862	-0.912	18.601	0.194	0.194	0.000	0.000	0.000	0.000
90	A	710	ARG	1	0.885	0.930	20.010	-0.225	-0.225	0.000	0.000	0.000	0.000
91	A	711	PHE	0	-0.034	-0.009	18.345	0.005	0.005	0.000	0.000	0.000	0.000
92	A	712	ASN	0	0.018	-0.013	20.769	0.012	0.012	0.000	0.000	0.000	0.000
93	A	713	GLU	-1	-0.730	-0.800	23.891	0.178	0.178	0.000	0.000	0.000	0.000
94	A	714	CYS	0	-0.041	-0.030	23.023	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	715	LEU	0	-0.001	0.011	23.669	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	716	ASP	-1	-0.892	-0.941	25.691	0.200	0.200	0.000	0.000	0.000	0.000
97	A	717	LYS	1	0.749	0.846	28.492	-0.188	-0.188	0.000	0.000	0.000	0.000
98	A	718	ALA	0	0.015	0.003	27.059	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	719	GLU	-1	-0.826	-0.876	28.867	0.232	0.232	0.000	0.000	0.000	0.000
100	A	720	PHE	0	-0.026	-0.010	31.107	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	721	LEU	0	-0.027	-0.023	30.893	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	722	ARG	1	0.845	0.895	30.831	-0.241	-0.241	0.000	0.000	0.000	0.000
103	A	723	LEU	0	-0.002	0.004	33.796	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	724	LYS	1	0.953	0.982	36.783	-0.132	-0.132	0.000	0.000	0.000	0.000
105	A	725	LEU	0	0.027	0.005	34.811	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	726	HIS	0	0.000	0.020	37.986	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	727	THR	0	-0.051	-0.046	39.569	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	728	LEU	0	-0.018	-0.016	41.630	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	729	ASN	0	0.010	-0.008	39.566	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	730	GLN	0	-0.055	-0.006	42.960	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	731	SER	0	-0.073	-0.028	45.883	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	732	GLU	-1	-0.884	-0.923	44.921	0.114	0.114	0.000	0.000	0.000	0.000
113	A	733	ASP	-1	-0.949	-0.988	48.252	0.102	0.102	0.000	0.000	0.000	0.000
114	A	734	PRO	0	-0.014	0.014	44.930	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	735	GLN	0	0.034	0.016	48.067	0.002	0.002	0.000	0.000	0.000	0.000
116	A	736	VAL	0	-0.019	-0.017	46.269	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	737	LEU	0	-0.029	-0.012	41.872	0.004	0.004	0.000	0.000	0.000	0.000
118	A	738	ASP	-1	-0.955	-0.971	42.841	0.126	0.126	0.000	0.000	0.000	0.000
119	A	739	ASP	-1	-0.903	-0.935	42.449	0.123	0.123	0.000	0.000	0.000	0.000
120	A	740	GLU	-1	-0.892	-0.916	37.686	0.170	0.170	0.000	0.000	0.000	0.000
121	A	741	PRO	0	-0.126	-0.055	39.146	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	742	THR	0	-0.006	-0.050	32.825	0.009	0.009	0.000	0.000	0.000	0.000
123	A	743	ILE	0	-0.080	-0.036	31.756	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	744	PHE	0	0.053	0.018	29.734	0.013	0.013	0.000	0.000	0.000	0.000
125	A	745	VAL	0	0.014	0.004	24.751	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	746	GLU	-1	-0.786	-0.913	23.604	0.328	0.328	0.000	0.000	0.000	0.000
127	A	747	LYS	1	0.834	0.906	26.685	-0.162	-0.162	0.000	0.000	0.000	0.000
128	A	748	LEU	0	-0.006	0.003	29.190	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	749	ILE	0	-0.013	-0.015	23.133	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	750	TYR	0	-0.010	0.001	27.119	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	751	ASP	-1	-0.818	-0.896	28.591	0.138	0.138	0.000	0.000	0.000	0.000
132	A	752	ARG	1	0.840	0.903	28.659	-0.147	-0.147	0.000	0.000	0.000	0.000
133	A	753	ALA	0	0.037	0.015	27.003	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	754	LEU	0	0.044	0.040	28.917	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	755	ASP	-1	-0.921	-0.905	31.955	0.107	0.107	0.000	0.000	0.000	0.000
136	A	756	ILE	0	0.029	0.024	28.828	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	757	SER	0	0.034	0.017	30.437	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	758	ARG	1	0.896	0.909	32.259	-0.112	-0.112	0.000	0.000	0.000	0.000
139	A	759	ASN	0	-0.009	0.002	35.492	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	760	ALA	0	0.053	0.028	33.364	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	761	ALA	0	0.039	0.028	35.355	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	762	ARG	1	0.813	0.870	37.051	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	763	LEU	0	-0.040	-0.016	36.697	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	764	GLU	-1	-0.786	-0.877	35.787	0.024	0.024	0.000	0.000	0.000	0.000
145	A	765	MET	0	-0.098	-0.049	38.949	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	766	GLU	-1	-0.871	-0.897	42.134	0.039	0.039	0.000	0.000	0.000	0.000
147	A	767	GLY	0	0.001	-0.010	42.242	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	768	GLY	0	-0.017	0.005	40.621	0.001	0.001	0.000	0.000	0.000	0.000
149	A	769	ASN	0	-0.033	0.000	37.713	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	770	TYR	0	0.044	0.001	35.549	0.003	0.003	0.000	0.000	0.000	0.000
151	A	771	ASN	0	0.013	0.003	30.255	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	772	THR	0	-0.003	-0.005	31.268	0.003	0.003	0.000	0.000	0.000	0.000
153	A	773	CYS	0	-0.014	0.000	31.983	0.009	0.009	0.000	0.000	0.000	0.000
154	A	774	GLU	-1	-0.882	-0.935	27.352	0.010	0.010	0.000	0.000	0.000	0.000
155	A	775	LEU	0	0.030	0.019	26.310	0.011	0.011	0.000	0.000	0.000	0.000
156	A	776	ALA	0	0.000	0.007	27.065	0.016	0.016	0.000	0.000	0.000	0.000
157	A	777	TYR	0	-0.044	-0.049	28.150	0.017	0.017	0.000	0.000	0.000	0.000
158	A	778	ALA	0	0.024	-0.009	23.359	0.013	0.013	0.000	0.000	0.000	0.000
159	A	779	THR	0	-0.068	-0.039	23.278	0.024	0.024	0.000	0.000	0.000	0.000
160	A	780	SER	0	-0.007	-0.028	24.273	0.020	0.020	0.000	0.000	0.000	0.000
161	A	781	LEU	0	-0.034	-0.009	21.959	0.018	0.018	0.000	0.000	0.000	0.000
162	A	782	TRP	0	0.065	0.023	15.292	0.034	0.034	0.000	0.000	0.000	0.000
163	A	783	MET	0	-0.046	-0.013	19.947	0.037	0.037	0.000	0.000	0.000	0.000
164	A	784	LEU	0	0.007	-0.009	22.111	0.024	0.024	0.000	0.000	0.000	0.000
165	A	785	GLU	-1	-0.868	-0.937	15.662	0.347	0.347	0.000	0.000	0.000	0.000
166	A	786	ILE	0	-0.032	-0.018	17.587	0.053	0.053	0.000	0.000	0.000	0.000
167	A	787	LEU	0	-0.079	-0.023	18.666	0.032	0.032	0.000	0.000	0.000	0.000
168	A	788	LEU	0	-0.055	-0.030	19.220	0.006	0.006	0.000	0.000	0.000	0.000
169	A	789	ASP	-1	-0.831	-0.904	13.380	0.859	0.859	0.000	0.000	0.000	0.000
170	A	790	GLU	-1	-0.840	-0.929	12.816	0.918	0.918	0.000	0.000	0.000	0.000
171	A	791	HIS	0	-0.125	-0.057	10.500	0.150	0.150	0.000	0.000	0.000	0.000
172	A	792	LEU	0	-0.066	-0.027	13.112	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	793	SER	0	-0.030	-0.001	16.017	-0.083	-0.083	0.000	0.000	0.000	0.000
174	A	810	ASP	-1	-0.773	-0.884	25.004	0.290	0.290	0.000	0.000	0.000	0.000
175	A	811	GLU	-1	-0.785	-0.886	24.897	0.253	0.253	0.000	0.000	0.000	0.000
176	A	812	SER	0	0.036	0.012	27.880	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	813	ASP	-1	-0.871	-0.936	28.183	0.182	0.182	0.000	0.000	0.000	0.000
178	A	814	LYS	1	0.880	0.928	22.241	-0.320	-0.320	0.000	0.000	0.000	0.000
179	A	815	GLU	-1	-0.914	-0.938	25.417	0.131	0.131	0.000	0.000	0.000	0.000
180	A	816	MET	0	-0.031	-0.016	27.551	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	817	ILE	0	0.000	-0.010	23.784	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	818	ARG	1	0.769	0.858	22.256	-0.233	-0.233	0.000	0.000	0.000	0.000
183	A	819	LYS	1	0.836	0.916	24.474	-0.137	-0.137	0.000	0.000	0.000	0.000
184	A	820	TYR	0	-0.018	-0.012	27.223	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	821	VAL	0	0.022	0.012	21.867	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	822	SER	0	0.047	0.022	25.009	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	823	SER	0	-0.004	0.006	26.677	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	824	ILE	0	0.015	0.001	26.945	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	825	ALA	0	0.014	0.010	24.356	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	826	ASN	0	-0.118	-0.061	26.233	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	827	ARG	1	0.758	0.874	29.395	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	828	LEU	0	-0.003	0.017	25.199	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:567:SER)