FMO DATABASE

FMODB ID: 1N14Z

Calculation Name: 4QLP-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QLP

Chain ID: B

ChEMBL ID:

UniProt ID: O05442

Base Structure: X-ray

Registration Date: 2023-09-23

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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2243411.057405
FMO2-HF: Nuclear repulsion	2163601.396598
FMO2-HF: Total energy	-79809.660807
FMO2-MP2: Total energy	-80043.89437

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:648:SER)

Summations of interaction energy for fragment #1(B:648: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.
-0.906	1.315	-0.005	-1.22	-0.996	0.003

Interaction energy analysis for fragmet #1(B:648:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.001

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	650	MET	0	0.019	0.001	3.718	-0.117	2.104	-0.005	-1.220	-0.996	0.003
4	B	651	ARG	1	0.823	0.896	6.319	-0.281	-0.281	0.000	0.000	0.000	0.000
5	B	652	LEU	0	-0.033	-0.009	8.314	0.023	0.023	0.000	0.000	0.000	0.000
6	B	653	SER	0	-0.022	-0.016	11.324	0.060	0.060	0.000	0.000	0.000	0.000
7	B	654	ASP	-1	-0.758	-0.849	13.951	-0.046	-0.046	0.000	0.000	0.000	0.000
8	B	655	GLU	-1	-0.790	-0.854	16.853	-0.174	-0.174	0.000	0.000	0.000	0.000
9	B	656	ALA	0	-0.047	-0.026	20.066	0.021	0.021	0.000	0.000	0.000	0.000
10	B	657	VAL	0	-0.037	-0.026	22.436	0.016	0.016	0.000	0.000	0.000	0.000
11	B	658	ASP	-1	-0.923	-0.941	22.759	-0.071	-0.071	0.000	0.000	0.000	0.000
12	B	659	PRO	0	-0.009	-0.003	24.504	0.006	0.006	0.000	0.000	0.000	0.000
13	B	660	GLN	0	-0.055	-0.040	27.490	0.011	0.011	0.000	0.000	0.000	0.000
14	B	661	TYR	0	-0.019	-0.032	27.356	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	662	GLY	0	0.021	0.007	29.752	0.006	0.006	0.000	0.000	0.000	0.000
16	B	663	GLU	-1	-0.908	-0.937	29.885	-0.078	-0.078	0.000	0.000	0.000	0.000
17	B	664	PRO	0	-0.052	-0.033	27.474	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	665	LEU	0	-0.011	0.004	22.056	0.006	0.006	0.000	0.000	0.000	0.000
19	B	666	SER	0	-0.080	-0.068	19.983	-0.012	-0.012	0.000	0.000	0.000	0.000
20	B	667	ARG	1	0.800	0.867	14.894	0.233	0.233	0.000	0.000	0.000	0.000
21	B	668	HIS	0	-0.029	-0.019	19.463	0.017	0.017	0.000	0.000	0.000	0.000
22	B	669	TRP	0	-0.044	-0.024	18.095	-0.040	-0.040	0.000	0.000	0.000	0.000
23	B	670	ASP	-1	-0.819	-0.892	20.036	-0.206	-0.206	0.000	0.000	0.000	0.000
24	B	671	PHE	0	-0.050	-0.020	22.248	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	672	THR	0	0.017	0.002	21.838	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	673	ASP	-1	-0.814	-0.856	24.664	-0.107	-0.107	0.000	0.000	0.000	0.000
27	B	674	ASN	0	0.079	0.038	28.324	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	675	PRO	0	0.001	0.000	28.500	0.007	0.007	0.000	0.000	0.000	0.000
29	B	676	ALA	0	0.042	0.014	30.455	0.008	0.008	0.000	0.000	0.000	0.000
30	B	677	ASP	-1	-0.838	-0.888	33.659	-0.072	-0.072	0.000	0.000	0.000	0.000
31	B	678	ARG	1	0.905	0.922	35.470	0.055	0.055	0.000	0.000	0.000	0.000
32	B	679	SER	0	-0.092	-0.053	37.222	0.004	0.004	0.000	0.000	0.000	0.000
33	B	680	ARG	1	0.744	0.832	29.606	0.094	0.094	0.000	0.000	0.000	0.000
34	B	681	ILE	0	-0.032	0.011	33.695	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	682	ASN	0	-0.012	-0.025	34.815	0.004	0.004	0.000	0.000	0.000	0.000
36	B	683	PRO	0	0.008	-0.011	36.472	0.001	0.001	0.000	0.000	0.000	0.000
37	B	684	VAL	0	-0.006	-0.007	39.163	0.001	0.001	0.000	0.000	0.000	0.000
38	B	685	VAL	0	0.033	0.020	35.227	0.002	0.002	0.000	0.000	0.000	0.000
39	B	686	ALA	0	-0.021	-0.015	38.569	0.000	0.000	0.000	0.000	0.000	0.000
40	B	687	GLN	0	-0.078	-0.036	40.542	0.002	0.002	0.000	0.000	0.000	0.000
41	B	688	LEU	0	-0.010	0.009	39.776	0.002	0.002	0.000	0.000	0.000	0.000
42	B	689	MET	0	-0.025	0.026	37.949	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	690	GLU	-1	-0.836	-0.928	42.061	-0.023	-0.023	0.000	0.000	0.000	0.000
44	B	691	ASP	-1	-0.852	-0.913	41.736	-0.045	-0.045	0.000	0.000	0.000	0.000
45	B	692	PRO	0	-0.021	-0.020	40.926	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	693	ASN	0	-0.055	-0.024	41.107	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	694	ALA	0	-0.020	0.000	39.223	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	695	PRO	0	-0.001	0.009	35.698	0.001	0.001	0.000	0.000	0.000	0.000
49	B	696	PHE	0	-0.014	-0.016	30.565	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	697	GLY	0	0.054	0.026	34.124	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	698	ARG	1	0.756	0.830	36.521	0.044	0.044	0.000	0.000	0.000	0.000
52	B	699	ASP	-1	-0.702	-0.820	36.581	-0.064	-0.064	0.000	0.000	0.000	0.000
53	B	700	PRO	0	0.002	-0.014	36.404	0.004	0.004	0.000	0.000	0.000	0.000
54	B	701	GLN	0	-0.040	-0.012	38.991	0.000	0.000	0.000	0.000	0.000	0.000
55	B	702	GLY	0	0.002	0.014	41.342	0.002	0.002	0.000	0.000	0.000	0.000
56	B	703	GLN	0	-0.074	-0.040	39.543	0.000	0.000	0.000	0.000	0.000	0.000
57	B	704	PRO	0	0.002	-0.009	38.910	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	705	TYR	0	-0.012	0.004	33.408	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	706	THR	0	0.025	0.005	34.058	0.001	0.001	0.000	0.000	0.000	0.000
60	B	707	GLN	0	-0.010	-0.020	28.034	0.007	0.007	0.000	0.000	0.000	0.000
61	B	708	GLU	-1	-0.931	-0.963	29.136	-0.131	-0.131	0.000	0.000	0.000	0.000
62	B	709	ARG	1	0.882	0.924	28.958	0.077	0.077	0.000	0.000	0.000	0.000
63	B	710	TYR	0	0.012	0.010	28.258	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	711	GLN	0	0.008	-0.004	24.825	0.009	0.009	0.000	0.000	0.000	0.000
65	B	712	GLU	-1	-0.827	-0.910	24.696	-0.144	-0.144	0.000	0.000	0.000	0.000
66	B	713	ARG	1	0.786	0.891	25.705	0.102	0.102	0.000	0.000	0.000	0.000
67	B	714	PHE	0	0.007	-0.014	26.148	0.007	0.007	0.000	0.000	0.000	0.000
68	B	715	ASN	0	-0.021	-0.002	22.027	0.027	0.027	0.000	0.000	0.000	0.000
69	B	716	SER	0	0.096	0.039	20.081	-0.023	-0.023	0.000	0.000	0.000	0.000
70	B	717	VAL	0	-0.009	-0.001	14.238	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	718	GLY	0	-0.004	0.004	14.417	0.021	0.021	0.000	0.000	0.000	0.000
72	B	719	PRO	0	0.017	-0.014	11.068	-0.078	-0.078	0.000	0.000	0.000	0.000
73	B	720	TRP	0	-0.079	-0.034	5.304	-0.017	-0.017	0.000	0.000	0.000	0.000
74	B	721	GLY	0	0.032	0.015	8.957	-0.141	-0.141	0.000	0.000	0.000	0.000
75	B	722	GLN	0	-0.028	-0.002	11.400	-0.028	-0.028	0.000	0.000	0.000	0.000
76	B	723	GLN	0	0.046	0.026	13.621	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	724	TYR	0	-0.026	-0.013	15.244	0.030	0.030	0.000	0.000	0.000	0.000
78	B	725	SER	0	0.051	0.028	19.634	-0.010	-0.010	0.000	0.000	0.000	0.000
79	B	726	ASN	0	-0.047	-0.020	23.222	0.016	0.016	0.000	0.000	0.000	0.000
80	B	727	PHE	0	0.014	0.006	23.513	0.006	0.006	0.000	0.000	0.000	0.000
81	B	728	PRO	0	0.052	0.037	26.183	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	729	PRO	0	0.039	0.010	27.443	0.006	0.006	0.000	0.000	0.000	0.000
83	B	730	ASN	0	-0.011	-0.002	28.475	0.006	0.006	0.000	0.000	0.000	0.000
84	B	731	ASN	0	0.013	-0.010	27.879	0.008	0.008	0.000	0.000	0.000	0.000
85	B	732	GLY	0	0.040	0.035	28.859	0.000	0.000	0.000	0.000	0.000	0.000
86	B	733	ALA	0	0.031	0.045	31.336	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	734	VAL	0	0.017	0.021	34.292	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	735	PRO	0	-0.021	-0.020	34.626	0.004	0.004	0.000	0.000	0.000	0.000
89	B	736	GLY	0	-0.026	-0.009	36.870	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	737	THR	0	-0.021	-0.020	38.650	0.002	0.002	0.000	0.000	0.000	0.000
91	B	738	ARG	1	0.778	0.885	32.126	-0.020	-0.020	0.000	0.000	0.000	0.000
92	B	739	ILE	0	0.001	0.011	39.373	0.001	0.001	0.000	0.000	0.000	0.000
93	B	740	ALA	0	-0.007	-0.010	40.530	0.001	0.001	0.000	0.000	0.000	0.000
94	B	741	TYR	0	-0.051	-0.034	42.011	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	742	THR	0	0.018	-0.003	42.950	0.000	0.000	0.000	0.000	0.000	0.000
96	B	743	ASN	0	-0.012	-0.002	44.635	0.000	0.000	0.000	0.000	0.000	0.000
97	B	744	LEU	0	0.058	0.044	45.094	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	745	GLU	-1	-0.868	-0.941	47.286	0.019	0.019	0.000	0.000	0.000	0.000
99	B	746	LYS	1	0.819	0.881	49.315	-0.014	-0.014	0.000	0.000	0.000	0.000
100	B	747	PHE	0	0.047	0.024	42.804	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	748	LEU	0	-0.022	-0.016	47.485	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	749	SER	0	-0.071	-0.039	49.763	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	750	ASP	-1	-0.802	-0.841	48.600	0.010	0.010	0.000	0.000	0.000	0.000
104	B	751	TYR	0	-0.036	-0.037	45.523	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	752	GLY	0	-0.004	0.021	48.382	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	753	PRO	0	0.008	-0.021	47.191	0.001	0.001	0.000	0.000	0.000	0.000
107	B	754	GLN	0	-0.042	-0.031	45.493	0.001	0.001	0.000	0.000	0.000	0.000
108	B	755	LEU	0	0.022	0.014	39.931	0.000	0.000	0.000	0.000	0.000	0.000
109	B	756	ASP	-1	-0.739	-0.841	39.624	-0.011	-0.011	0.000	0.000	0.000	0.000
110	B	757	ARG	1	0.810	0.902	29.123	0.008	0.008	0.000	0.000	0.000	0.000
111	B	758	ILE	0	0.035	0.030	32.546	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	759	GLY	0	0.021	0.020	30.170	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	760	GLY	0	-0.009	-0.009	28.537	0.005	0.005	0.000	0.000	0.000	0.000
114	B	761	ASP	-1	-0.849	-0.930	29.519	0.013	0.013	0.000	0.000	0.000	0.000
115	B	762	GLN	0	0.019	-0.003	23.927	0.012	0.012	0.000	0.000	0.000	0.000
116	B	763	GLY	0	-0.004	0.013	26.633	0.005	0.005	0.000	0.000	0.000	0.000
117	B	764	LYS	1	0.876	0.913	26.141	-0.053	-0.053	0.000	0.000	0.000	0.000
118	B	765	TYR	0	0.006	0.011	29.324	0.003	0.003	0.000	0.000	0.000	0.000
119	B	766	LEU	0	-0.023	-0.001	32.743	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	767	ALA	0	0.029	0.017	35.964	0.000	0.000	0.000	0.000	0.000	0.000
121	B	768	ILE	0	0.041	0.021	38.716	0.002	0.002	0.000	0.000	0.000	0.000
122	B	769	MET	0	-0.057	0.003	42.405	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	770	GLU	-1	-0.820	-0.922	44.135	-0.005	-0.005	0.000	0.000	0.000	0.000
124	B	771	HIS	0	-0.061	-0.045	47.151	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	772	GLY	0	0.032	0.025	49.097	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	773	ARG	1	0.879	0.941	47.783	0.008	0.008	0.000	0.000	0.000	0.000
127	B	774	PRO	0	-0.012	0.009	42.903	0.001	0.001	0.000	0.000	0.000	0.000
128	B	775	ALA	0	0.059	0.034	41.125	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	776	SER	0	0.015	-0.012	41.699	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	777	TRP	0	-0.017	-0.031	32.086	0.002	0.002	0.000	0.000	0.000	0.000
131	B	778	GLU	-1	-0.743	-0.855	37.279	-0.037	-0.037	0.000	0.000	0.000	0.000
132	B	779	GLN	0	0.034	0.009	38.383	0.002	0.002	0.000	0.000	0.000	0.000
133	B	780	ARG	1	0.710	0.848	35.704	0.021	0.021	0.000	0.000	0.000	0.000
134	B	781	ALA	0	-0.012	-0.004	33.890	0.000	0.000	0.000	0.000	0.000	0.000
135	B	782	LEU	0	-0.017	0.002	31.299	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	783	HIS	0	0.049	0.034	25.031	0.004	0.004	0.000	0.000	0.000	0.000
137	B	784	VAL	0	-0.002	-0.006	28.682	0.002	0.002	0.000	0.000	0.000	0.000
138	B	785	THR	0	-0.009	-0.027	24.895	0.003	0.003	0.000	0.000	0.000	0.000
139	B	786	SER	0	-0.013	-0.019	28.242	0.002	0.002	0.000	0.000	0.000	0.000
140	B	787	LEU	0	-0.015	-0.006	30.292	0.007	0.007	0.000	0.000	0.000	0.000
141	B	788	ARG	1	0.803	0.879	28.561	0.096	0.096	0.000	0.000	0.000	0.000
142	B	789	ASP	-1	-0.806	-0.873	28.866	-0.043	-0.043	0.000	0.000	0.000	0.000
143	B	790	PRO	0	-0.067	-0.013	30.794	0.001	0.001	0.000	0.000	0.000	0.000
144	B	791	TYR	0	-0.014	-0.040	33.863	0.001	0.001	0.000	0.000	0.000	0.000
145	B	792	HIS	0	-0.056	-0.025	33.148	0.003	0.003	0.000	0.000	0.000	0.000
146	B	793	ALA	0	0.024	0.004	37.959	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	794	TYR	0	-0.023	-0.026	35.448	0.001	0.001	0.000	0.000	0.000	0.000
148	B	795	THR	0	-0.067	-0.045	42.032	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	796	ILE	0	-0.018	-0.007	41.543	0.002	0.002	0.000	0.000	0.000	0.000
150	B	797	ASP	-1	-0.782	-0.867	43.953	0.014	0.014	0.000	0.000	0.000	0.000
151	B	798	TRP	0	-0.061	-0.041	42.321	0.001	0.001	0.000	0.000	0.000	0.000
152	B	799	LEU	0	0.016	0.005	41.139	0.000	0.000	0.000	0.000	0.000	0.000
153	B	800	PRO	0	-0.031	-0.007	40.180	0.000	0.000	0.000	0.000	0.000	0.000
154	B	801	GLU	-1	-0.904	-0.953	43.152	0.040	0.040	0.000	0.000	0.000	0.000
155	B	802	GLY	0	0.005	-0.005	42.095	0.003	0.003	0.000	0.000	0.000	0.000
156	B	803	TRP	0	-0.066	-0.033	36.220	0.002	0.002	0.000	0.000	0.000	0.000
157	B	804	PHE	0	-0.031	-0.017	35.891	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	805	ILE	0	-0.004	0.004	38.551	0.002	0.002	0.000	0.000	0.000	0.000
159	B	806	GLU	-1	-0.791	-0.863	34.261	0.025	0.025	0.000	0.000	0.000	0.000
160	B	807	VAL	0	0.010	-0.003	38.272	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	808	SER	0	-0.011	-0.019	36.242	0.003	0.003	0.000	0.000	0.000	0.000
162	B	809	GLU	-1	-0.889	-0.940	39.016	-0.009	-0.009	0.000	0.000	0.000	0.000
163	B	810	VAL	0	-0.036	-0.006	34.792	0.001	0.001	0.000	0.000	0.000	0.000
164	B	811	ALA	0	0.012	-0.006	33.964	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	812	PRO	0	0.020	0.005	35.044	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	813	GLY	0	0.002	-0.013	32.114	0.001	0.001	0.000	0.000	0.000	0.000
167	B	814	CYS	0	-0.043	-0.015	28.663	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	815	GLY	0	0.030	0.024	31.000	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	816	GLN	0	-0.009	0.006	34.219	0.005	0.005	0.000	0.000	0.000	0.000
170	B	817	PRO	0	0.003	-0.001	36.335	0.001	0.001	0.000	0.000	0.000	0.000
171	B	818	GLY	0	-0.016	0.006	37.815	0.002	0.002	0.000	0.000	0.000	0.000
172	B	819	GLY	0	0.014	-0.005	38.361	0.000	0.000	0.000	0.000	0.000	0.000
173	B	820	SER	0	-0.050	-0.038	39.205	0.003	0.003	0.000	0.000	0.000	0.000
174	B	821	ILE	0	0.013	0.011	39.868	0.001	0.001	0.000	0.000	0.000	0.000
175	B	822	GLN	0	-0.017	0.003	33.412	0.000	0.000	0.000	0.000	0.000	0.000
176	B	823	VAL	0	0.026	-0.001	36.977	0.003	0.003	0.000	0.000	0.000	0.000
177	B	824	ARG	1	0.786	0.856	29.519	-0.026	-0.026	0.000	0.000	0.000	0.000
178	B	825	ILE	0	0.020	0.011	34.544	0.000	0.000	0.000	0.000	0.000	0.000
179	B	826	PHE	0	-0.014	-0.002	31.389	0.003	0.003	0.000	0.000	0.000	0.000
180	B	827	ASP	-1	-0.724	-0.857	34.253	0.064	0.064	0.000	0.000	0.000	0.000
181	B	828	HIS	0	0.038	0.013	36.435	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	829	GLN	0	-0.108	-0.057	33.053	0.000	0.000	0.000	0.000	0.000	0.000
183	B	830	ASN	0	-0.050	-0.022	31.289	0.000	0.000	0.000	0.000	0.000	0.000
184	B	831	GLU	-1	-0.854	-0.908	29.556	0.089	0.089	0.000	0.000	0.000	0.000
185	B	832	MET	0	-0.023	0.004	28.325	-0.007	-0.007	0.000	0.000	0.000	0.000
186	B	833	ARG	1	0.765	0.863	29.408	-0.066	-0.066	0.000	0.000	0.000	0.000
187	B	834	LYS	1	0.772	0.886	26.700	-0.052	-0.052	0.000	0.000	0.000	0.000
188	B	835	VAL	0	0.045	0.023	30.469	0.001	0.001	0.000	0.000	0.000	0.000
189	B	836	GLU	-1	-0.716	-0.836	30.134	0.048	0.048	0.000	0.000	0.000	0.000
190	B	837	GLU	-1	-0.849	-0.898	31.094	0.067	0.067	0.000	0.000	0.000	0.000
191	B	838	LEU	0	0.028	0.001	33.059	0.001	0.001	0.000	0.000	0.000	0.000
192	B	839	ILE	0	0.001	0.015	35.271	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	840	ARG	1	0.785	0.871	29.678	-0.055	-0.055	0.000	0.000	0.000	0.000
194	B	841	ARG	1	0.815	0.899	33.422	-0.054	-0.054	0.000	0.000	0.000	0.000
195	B	842	GLY	0	0.036	0.020	38.955	0.000	0.000	0.000	0.000	0.000	0.000
196	B	843	VAL	0	-0.044	-0.006	39.151	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	844	LEU	0	-0.017	-0.013	36.560	-0.003	-0.003	0.000	0.000	0.000	0.000
198	B	845	ARG	1	0.864	0.926	40.472	-0.011	-0.011	0.000	0.000	0.000	0.000
199	B	846	GLN	0	0.042	0.024	37.230	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:648:SER)