FMO DATABASE

FMODB ID: K31Y3

Calculation Name: 2WD5-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WD5

Chain ID: B

ChEMBL ID:

UniProt ID: Q9CU62

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2137460.328799
FMO2-HF: Nuclear repulsion	2058804.796382
FMO2-HF: Total energy	-78655.532417
FMO2-MP2: Total energy	-78881.470565

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:492:LYS)

Summations of interaction energy for fragment #1(B:492:LYS)

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.
36.239	39.773	0.164	-1.337	-2.361	0.001

Interaction energy analysis for fragmet #1(B:492:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.017 / q_NPA : 0.986

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	494	GLN	0	-0.056	-0.029	3.055	0.313	2.478	0.004	-0.985	-1.184	0.003
4	B	495	LEU	0	0.032	0.013	2.998	2.378	3.404	0.161	-0.296	-0.891	-0.002
5	B	496	LEU	0	0.071	0.051	5.559	3.090	3.090	0.000	0.000	0.000	0.000
6	B	497	ARG	1	0.901	0.944	7.952	22.959	22.959	0.000	0.000	0.000	0.000
7	B	498	ALA	0	0.032	0.024	8.522	1.928	1.928	0.000	0.000	0.000	0.000
8	B	499	ALA	0	-0.022	-0.009	10.233	1.499	1.499	0.000	0.000	0.000	0.000
9	B	500	THR	0	-0.068	-0.038	12.212	1.174	1.174	0.000	0.000	0.000	0.000
10	B	501	GLY	0	0.038	0.029	14.138	0.976	0.976	0.000	0.000	0.000	0.000
11	B	502	LYS	1	0.982	0.966	16.129	13.275	13.275	0.000	0.000	0.000	0.000
12	B	503	ALA	0	0.000	0.004	17.092	0.090	0.090	0.000	0.000	0.000	0.000
13	B	504	ILE	0	0.044	0.029	17.328	0.292	0.292	0.000	0.000	0.000	0.000
14	B	505	LEU	0	-0.022	-0.010	12.472	-0.130	-0.130	0.000	0.000	0.000	0.000
15	B	506	ASN	0	0.006	-0.001	16.311	-0.570	-0.570	0.000	0.000	0.000	0.000
16	B	507	GLY	0	0.084	0.061	19.119	0.338	0.338	0.000	0.000	0.000	0.000
17	B	508	ILE	0	-0.033	-0.019	15.607	0.167	0.167	0.000	0.000	0.000	0.000
18	B	509	ASP	-1	-0.823	-0.931	15.088	-17.213	-17.213	0.000	0.000	0.000	0.000
19	B	510	SER	0	-0.042	-0.033	17.904	0.187	0.187	0.000	0.000	0.000	0.000
20	B	511	ILE	0	0.004	0.016	20.341	0.401	0.401	0.000	0.000	0.000	0.000
21	B	512	ASN	0	0.001	-0.003	16.480	0.560	0.560	0.000	0.000	0.000	0.000
22	B	513	LYS	1	0.914	0.966	19.143	13.993	13.993	0.000	0.000	0.000	0.000
23	B	514	VAL	0	0.022	0.010	22.394	0.329	0.329	0.000	0.000	0.000	0.000
24	B	515	LEU	0	-0.015	0.000	21.458	0.381	0.381	0.000	0.000	0.000	0.000
25	B	516	GLU	-1	-0.831	-0.901	19.825	-14.117	-14.117	0.000	0.000	0.000	0.000
26	B	517	HIS	0	-0.015	0.006	23.517	0.201	0.201	0.000	0.000	0.000	0.000
27	B	518	PHE	0	0.014	-0.010	26.828	0.407	0.407	0.000	0.000	0.000	0.000
28	B	519	ARG	1	0.853	0.917	20.370	13.807	13.807	0.000	0.000	0.000	0.000
29	B	520	ARG	1	0.911	0.953	23.617	12.311	12.311	0.000	0.000	0.000	0.000
30	B	521	LYS	1	0.884	0.935	27.801	10.061	10.061	0.000	0.000	0.000	0.000
31	B	522	GLY	0	0.026	0.044	30.149	0.298	0.298	0.000	0.000	0.000	0.000
32	B	523	ILE	0	-0.047	-0.026	31.436	0.349	0.349	0.000	0.000	0.000	0.000
33	B	524	ASN	0	-0.020	-0.013	31.242	-0.021	-0.021	0.000	0.000	0.000	0.000
34	B	525	GLN	0	0.079	0.040	30.534	-0.312	-0.312	0.000	0.000	0.000	0.000
35	B	526	HIS	0	0.026	0.003	30.158	-0.365	-0.365	0.000	0.000	0.000	0.000
36	B	527	VAL	0	0.015	0.007	27.489	-0.123	-0.123	0.000	0.000	0.000	0.000
37	B	528	GLN	0	0.024	0.008	22.711	-0.566	-0.566	0.000	0.000	0.000	0.000
38	B	529	ASN	0	-0.035	-0.016	25.656	-0.619	-0.619	0.000	0.000	0.000	0.000
39	B	530	GLY	0	0.074	0.045	27.877	0.077	0.077	0.000	0.000	0.000	0.000
40	B	531	TYR	0	-0.063	-0.037	19.668	-0.068	-0.068	0.000	0.000	0.000	0.000
41	B	532	HIS	0	0.000	-0.028	22.394	-0.624	-0.624	0.000	0.000	0.000	0.000
42	B	533	GLY	0	0.048	0.047	18.882	-0.490	-0.490	0.000	0.000	0.000	0.000
43	B	534	ILE	0	-0.039	-0.017	14.972	0.596	0.596	0.000	0.000	0.000	0.000
44	B	535	VAL	0	0.014	-0.002	18.977	-0.266	-0.266	0.000	0.000	0.000	0.000
45	B	536	MET	0	-0.037	-0.011	13.156	-0.083	-0.083	0.000	0.000	0.000	0.000
46	B	537	ASN	0	-0.042	-0.025	12.844	-0.853	-0.853	0.000	0.000	0.000	0.000
47	B	538	ASN	0	-0.046	-0.033	15.757	-0.030	-0.030	0.000	0.000	0.000	0.000
48	B	539	PHE	0	-0.009	-0.004	18.198	0.615	0.615	0.000	0.000	0.000	0.000
49	B	540	GLU	-1	-0.853	-0.931	15.995	-17.093	-17.093	0.000	0.000	0.000	0.000
50	B	541	CYS	0	0.007	0.003	18.459	0.687	0.687	0.000	0.000	0.000	0.000
51	B	542	GLU	-1	-0.893	-0.937	18.798	-13.937	-13.937	0.000	0.000	0.000	0.000
52	B	543	PRO	0	0.045	0.002	17.023	0.359	0.359	0.000	0.000	0.000	0.000
53	B	544	ALA	0	-0.014	0.013	19.268	0.010	0.010	0.000	0.000	0.000	0.000
54	B	545	PHE	0	-0.004	-0.021	22.069	0.401	0.401	0.000	0.000	0.000	0.000
55	B	546	TYR	0	0.006	0.005	14.394	0.256	0.256	0.000	0.000	0.000	0.000
56	B	547	THR	0	0.061	0.026	19.781	-0.299	-0.299	0.000	0.000	0.000	0.000
57	B	548	CYS	0	0.045	0.039	21.653	0.091	0.091	0.000	0.000	0.000	0.000
58	B	549	VAL	0	0.028	0.015	21.492	0.258	0.258	0.000	0.000	0.000	0.000
59	B	550	GLU	-1	-0.765	-0.869	17.077	-15.220	-15.220	0.000	0.000	0.000	0.000
60	B	551	VAL	0	-0.048	-0.039	21.010	0.028	0.028	0.000	0.000	0.000	0.000
61	B	552	THR	0	-0.023	0.001	23.811	0.402	0.402	0.000	0.000	0.000	0.000
62	B	553	ALA	0	-0.010	0.006	22.746	0.265	0.265	0.000	0.000	0.000	0.000
63	B	554	GLY	0	0.016	0.007	22.632	0.063	0.063	0.000	0.000	0.000	0.000
64	B	555	ASN	0	0.005	-0.017	21.048	-1.046	-1.046	0.000	0.000	0.000	0.000
65	B	556	ARG	1	0.949	0.981	22.339	9.595	9.595	0.000	0.000	0.000	0.000
66	B	557	LEU	0	0.025	0.007	17.439	-0.025	-0.025	0.000	0.000	0.000	0.000
67	B	558	PHE	0	-0.001	-0.035	15.192	-0.601	-0.601	0.000	0.000	0.000	0.000
68	B	559	TYR	0	-0.002	0.024	20.131	0.292	0.292	0.000	0.000	0.000	0.000
69	B	560	HIS	0	0.066	0.040	19.969	-0.574	-0.574	0.000	0.000	0.000	0.000
70	B	561	ILE	0	0.009	0.017	21.959	0.570	0.570	0.000	0.000	0.000	0.000
71	B	562	VAL	0	-0.025	-0.010	24.508	-0.313	-0.313	0.000	0.000	0.000	0.000
72	B	563	ASP	-1	-0.787	-0.887	27.230	-9.707	-9.707	0.000	0.000	0.000	0.000
73	B	564	SER	0	-0.043	-0.036	30.276	0.218	0.218	0.000	0.000	0.000	0.000
74	B	565	ASP	-1	-0.778	-0.900	32.277	-8.226	-8.226	0.000	0.000	0.000	0.000
75	B	566	GLU	-1	-0.871	-0.929	34.513	-8.173	-8.173	0.000	0.000	0.000	0.000
76	B	567	VAL	0	-0.073	-0.013	28.831	-0.109	-0.109	0.000	0.000	0.000	0.000
77	B	568	SER	0	-0.032	-0.044	29.851	-0.326	-0.326	0.000	0.000	0.000	0.000
78	B	569	THR	0	-0.005	0.004	30.843	-0.238	-0.238	0.000	0.000	0.000	0.000
79	B	570	LYS	1	0.910	0.956	32.288	8.401	8.401	0.000	0.000	0.000	0.000
80	B	571	ILE	0	0.021	-0.004	26.165	-0.097	-0.097	0.000	0.000	0.000	0.000
81	B	572	LEU	0	0.033	0.015	28.990	-0.213	-0.213	0.000	0.000	0.000	0.000
82	B	573	MET	0	-0.011	0.005	31.009	0.030	0.030	0.000	0.000	0.000	0.000
83	B	574	GLU	-1	-0.812	-0.911	30.511	-8.843	-8.843	0.000	0.000	0.000	0.000
84	B	575	PHE	0	0.016	0.015	23.909	-0.151	-0.151	0.000	0.000	0.000	0.000
85	B	576	ASN	0	-0.014	-0.024	28.987	-0.268	-0.268	0.000	0.000	0.000	0.000
86	B	577	LYS	1	0.828	0.923	31.726	8.829	8.829	0.000	0.000	0.000	0.000
87	B	578	MET	0	-0.116	-0.052	28.806	-0.025	-0.025	0.000	0.000	0.000	0.000
88	B	579	ASN	0	-0.033	-0.013	29.382	-0.014	-0.014	0.000	0.000	0.000	0.000
89	B	580	LEU	0	-0.026	0.000	24.758	-0.314	-0.314	0.000	0.000	0.000	0.000
90	B	581	PRO	0	-0.059	-0.040	22.639	0.195	0.195	0.000	0.000	0.000	0.000
91	B	582	GLY	0	0.030	0.040	23.653	-0.303	-0.303	0.000	0.000	0.000	0.000
92	B	583	GLU	-1	-0.923	-0.980	23.550	-10.353	-10.353	0.000	0.000	0.000	0.000
93	B	584	VAL	0	-0.043	-0.028	23.438	-0.516	-0.516	0.000	0.000	0.000	0.000
94	B	585	THR	0	-0.006	0.001	25.093	0.339	0.339	0.000	0.000	0.000	0.000
95	B	586	PHE	0	0.033	0.005	25.589	-0.421	-0.421	0.000	0.000	0.000	0.000
96	B	587	LEU	0	-0.014	0.004	25.349	0.311	0.311	0.000	0.000	0.000	0.000
97	B	588	PRO	0	0.000	0.001	28.238	-0.203	-0.203	0.000	0.000	0.000	0.000
98	B	589	LEU	0	0.014	-0.002	27.819	0.282	0.282	0.000	0.000	0.000	0.000
99	B	590	ASN	0	-0.041	-0.029	31.662	0.080	0.080	0.000	0.000	0.000	0.000
100	B	591	LYS	1	0.892	0.953	34.425	7.821	7.821	0.000	0.000	0.000	0.000
101	B	592	LEU	0	-0.059	-0.012	30.073	0.140	0.140	0.000	0.000	0.000	0.000
102	B	593	ASP	-1	-0.903	-0.949	34.763	-7.277	-7.277	0.000	0.000	0.000	0.000
103	B	594	VAL	0	-0.040	-0.007	33.139	-0.067	-0.067	0.000	0.000	0.000	0.000
104	B	595	ARG	1	0.945	0.964	36.573	7.084	7.084	0.000	0.000	0.000	0.000
105	B	596	ASP	-1	-0.901	-0.946	38.285	-7.440	-7.440	0.000	0.000	0.000	0.000
106	B	597	THR	0	-0.064	-0.025	37.814	0.125	0.125	0.000	0.000	0.000	0.000
107	B	598	ALA	0	0.027	0.016	39.246	-0.122	-0.122	0.000	0.000	0.000	0.000
108	B	599	TYR	0	-0.041	-0.054	34.277	-0.023	-0.023	0.000	0.000	0.000	0.000
109	B	600	PRO	0	0.025	0.015	39.689	0.097	0.097	0.000	0.000	0.000	0.000
110	B	601	GLU	-1	-0.941	-0.944	40.762	-6.833	-6.833	0.000	0.000	0.000	0.000
111	B	602	THR	0	-0.088	-0.074	39.325	0.113	0.113	0.000	0.000	0.000	0.000
112	B	603	ASN	0	0.035	0.002	39.925	-0.287	-0.287	0.000	0.000	0.000	0.000
113	B	604	ASP	-1	-0.935	-0.953	38.336	-7.441	-7.441	0.000	0.000	0.000	0.000
114	B	605	ALA	0	0.025	0.000	35.543	-0.147	-0.147	0.000	0.000	0.000	0.000
115	B	606	ILE	0	-0.005	0.012	30.244	0.068	0.068	0.000	0.000	0.000	0.000
116	B	607	PRO	0	0.057	0.023	32.649	-0.184	-0.184	0.000	0.000	0.000	0.000
117	B	608	MET	0	0.025	0.047	26.913	-0.290	-0.290	0.000	0.000	0.000	0.000
118	B	609	ILE	0	0.029	0.005	27.459	-0.355	-0.355	0.000	0.000	0.000	0.000
119	B	610	SER	0	-0.097	-0.050	28.145	-0.184	-0.184	0.000	0.000	0.000	0.000
120	B	611	LYS	1	0.911	0.956	25.987	9.637	9.637	0.000	0.000	0.000	0.000
121	B	612	LEU	0	-0.011	0.023	22.193	-0.517	-0.517	0.000	0.000	0.000	0.000
122	B	613	ARG	1	0.877	0.938	19.868	13.551	13.551	0.000	0.000	0.000	0.000
123	B	614	TYR	0	0.026	-0.006	21.794	-0.659	-0.659	0.000	0.000	0.000	0.000
124	B	615	ASN	0	0.019	0.014	23.387	0.750	0.750	0.000	0.000	0.000	0.000
125	B	616	PRO	0	0.084	0.032	25.208	0.032	0.032	0.000	0.000	0.000	0.000
126	B	617	ARG	1	0.899	0.967	24.980	11.228	11.228	0.000	0.000	0.000	0.000
127	B	618	PHE	0	-0.050	-0.038	22.496	0.209	0.209	0.000	0.000	0.000	0.000
128	B	619	ASP	-1	-0.726	-0.849	27.277	-9.254	-9.254	0.000	0.000	0.000	0.000
129	B	620	LYS	1	0.923	0.953	29.789	8.028	8.028	0.000	0.000	0.000	0.000
130	B	621	ALA	0	0.020	0.013	26.683	0.071	0.071	0.000	0.000	0.000	0.000
131	B	622	PHE	0	0.020	0.009	21.571	-0.033	-0.033	0.000	0.000	0.000	0.000
132	B	623	LYS	1	0.889	0.920	27.215	8.712	8.712	0.000	0.000	0.000	0.000
133	B	624	HIS	0	-0.015	0.009	29.595	0.277	0.277	0.000	0.000	0.000	0.000
134	B	625	VAL	0	-0.098	-0.054	24.829	0.092	0.092	0.000	0.000	0.000	0.000
135	B	626	PHE	0	0.025	-0.006	22.742	-0.059	-0.059	0.000	0.000	0.000	0.000
136	B	627	GLY	0	0.004	0.017	28.883	0.124	0.124	0.000	0.000	0.000	0.000
137	B	628	LYS	1	0.871	0.947	32.192	8.031	8.031	0.000	0.000	0.000	0.000
138	B	629	THR	0	0.008	0.006	29.376	0.155	0.155	0.000	0.000	0.000	0.000
139	B	630	LEU	0	0.014	0.006	31.870	-0.126	-0.126	0.000	0.000	0.000	0.000
140	B	631	ILE	0	-0.016	-0.016	27.462	-0.168	-0.168	0.000	0.000	0.000	0.000
141	B	632	CYS	0	-0.044	-0.021	31.665	0.188	0.188	0.000	0.000	0.000	0.000
142	B	633	ARG	1	0.941	0.981	33.178	7.522	7.522	0.000	0.000	0.000	0.000
143	B	634	SER	0	-0.003	-0.024	34.741	-0.141	-0.141	0.000	0.000	0.000	0.000
144	B	635	MET	0	0.052	0.014	34.010	0.102	0.102	0.000	0.000	0.000	0.000
145	B	636	GLU	-1	-0.868	-0.923	35.969	-7.190	-7.190	0.000	0.000	0.000	0.000
146	B	637	VAL	0	0.058	0.031	38.062	0.116	0.116	0.000	0.000	0.000	0.000
147	B	638	SER	0	-0.018	-0.027	35.317	-0.013	-0.013	0.000	0.000	0.000	0.000
148	B	639	THR	0	-0.014	-0.008	37.535	0.103	0.103	0.000	0.000	0.000	0.000
149	B	640	GLN	0	-0.024	-0.002	40.479	0.060	0.060	0.000	0.000	0.000	0.000
150	B	641	LEU	0	0.023	-0.003	38.725	0.132	0.132	0.000	0.000	0.000	0.000
151	B	642	ALA	0	-0.027	-0.012	38.120	0.054	0.054	0.000	0.000	0.000	0.000
152	B	643	ARG	1	0.909	0.964	40.101	6.713	6.713	0.000	0.000	0.000	0.000
153	B	644	ALA	0	-0.027	-0.009	43.642	0.101	0.101	0.000	0.000	0.000	0.000
154	B	645	PHE	0	0.017	0.006	41.763	0.110	0.110	0.000	0.000	0.000	0.000
155	B	646	THR	0	-0.009	-0.008	41.320	-0.033	-0.033	0.000	0.000	0.000	0.000
156	B	647	MET	0	-0.042	-0.025	36.925	-0.115	-0.115	0.000	0.000	0.000	0.000
157	B	648	ASP	-1	-0.819	-0.873	33.481	-8.158	-8.158	0.000	0.000	0.000	0.000
158	B	649	CYS	0	-0.007	0.011	33.956	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	650	ILE	0	-0.016	-0.008	26.990	-0.090	-0.090	0.000	0.000	0.000	0.000
160	B	651	THR	0	0.038	0.045	30.455	-0.032	-0.032	0.000	0.000	0.000	0.000
161	B	652	LEU	0	0.023	-0.005	26.584	-0.273	-0.273	0.000	0.000	0.000	0.000
162	B	653	GLU	-1	-0.905	-0.964	25.566	-10.198	-10.198	0.000	0.000	0.000	0.000
163	B	654	GLY	0	-0.024	-0.015	26.310	-0.205	-0.205	0.000	0.000	0.000	0.000
164	B	655	ASP	-1	-0.938	-0.960	27.100	-9.126	-9.126	0.000	0.000	0.000	0.000
165	B	656	GLN	0	-0.013	-0.027	28.091	0.101	0.101	0.000	0.000	0.000	0.000
166	B	657	VAL	0	-0.024	-0.015	32.143	0.181	0.181	0.000	0.000	0.000	0.000
167	B	658	SER	0	-0.037	-0.015	35.406	0.033	0.033	0.000	0.000	0.000	0.000
168	B	659	HIS	0	-0.037	-0.038	36.446	0.317	0.317	0.000	0.000	0.000	0.000
169	B	660	ARG	1	0.912	0.946	39.144	7.385	7.385	0.000	0.000	0.000	0.000
170	B	661	GLY	0	0.018	0.011	39.893	0.134	0.134	0.000	0.000	0.000	0.000
171	B	662	ALA	0	-0.046	-0.010	36.110	-0.007	-0.007	0.000	0.000	0.000	0.000
172	B	663	LEU	0	0.050	0.025	35.768	-0.079	-0.079	0.000	0.000	0.000	0.000
173	B	664	THR	0	-0.064	-0.039	29.447	-0.122	-0.122	0.000	0.000	0.000	0.000
174	B	665	GLY	0	0.067	0.026	30.093	-0.021	-0.021	0.000	0.000	0.000	0.000
175	B	666	GLY	0	-0.012	0.000	28.671	0.136	0.136	0.000	0.000	0.000	0.000
176	B	667	TYR	0	-0.051	-0.015	22.046	0.186	0.186	0.000	0.000	0.000	0.000
177	B	668	TYR	0	-0.018	-0.012	22.310	-0.374	-0.374	0.000	0.000	0.000	0.000
178	B	669	ASP	-1	-0.818	-0.902	18.203	-13.993	-13.993	0.000	0.000	0.000	0.000
179	B	670	THR	0	-0.021	-0.013	15.777	-0.173	-0.173	0.000	0.000	0.000	0.000
180	B	671	ARG	1	0.910	0.938	12.806	16.754	16.754	0.000	0.000	0.000	0.000
181	B	672	LYS	1	0.793	0.920	15.130	13.390	13.390	0.000	0.000	0.000	0.000
182	B	673	SER	0	0.053	-0.002	15.049	-0.492	-0.492	0.000	0.000	0.000	0.000
183	B	674	ARG	1	0.913	0.956	13.033	14.099	14.099	0.000	0.000	0.000	0.000
184	B	675	LEU	0	-0.038	-0.034	12.432	-1.354	-1.354	0.000	0.000	0.000	0.000
185	B	676	GLU	-1	-0.881	-0.928	11.798	-18.592	-18.592	0.000	0.000	0.000	0.000
186	B	677	LEU	0	0.032	0.005	7.215	-1.253	-1.253	0.000	0.000	0.000	0.000
187	B	678	GLN	0	-0.021	-0.006	7.833	-2.460	-2.460	0.000	0.000	0.000	0.000
188	B	679	LYS	1	0.896	0.953	9.840	18.083	18.083	0.000	0.000	0.000	0.000
189	B	680	ASP	-1	-0.864	-0.957	6.620	-26.959	-26.959	0.000	0.000	0.000	0.000
190	B	681	VAL	0	-0.102	-0.056	3.775	-3.594	-3.368	0.000	-0.037	-0.190	0.000
191	B	682	ARG	1	0.864	0.943	5.627	17.915	17.915	0.000	0.000	0.000	0.000
192	B	683	LYS	1	0.885	0.982	7.644	24.145	24.145	0.000	0.000	0.000	0.000
193	B	684	ALA	0	-0.087	-0.021	4.242	-0.764	-0.647	-0.001	-0.019	-0.096	0.000
194	B	685	GLU	-1	-0.965	-1.002	6.361	-21.841	-21.841	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:492:LYS)