FMO DATABASE

FMODB ID: 3Q67L

Calculation Name: 4KRD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KRD

Chain ID: B

ChEMBL ID:

UniProt ID: P53124

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	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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2232249.822714
FMO2-HF: Nuclear repulsion	2155697.300139
FMO2-HF: Total energy	-76552.522575
FMO2-MP2: Total energy	-76774.070106

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:243:SER)

Summations of interaction energy for fragment #1(B:243: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.
-21.419	-17.334	5.907	-4.974	-5.019	-0.03

Interaction energy analysis for fragmet #1(B:243:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.005

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	245	ASN	0	-0.002	-0.019	1.943	-12.850	-11.922	5.573	-3.671	-2.830	-0.042
4	B	246	PRO	0	0.043	0.012	4.006	0.170	0.384	-0.001	-0.017	-0.196	0.000
5	B	247	LEU	0	0.039	0.027	5.148	0.419	0.462	-0.001	-0.001	-0.041	0.000
6	B	248	LEU	0	-0.039	-0.017	6.491	0.130	0.130	0.000	0.000	0.000	0.000
7	B	249	HIS	1	0.824	0.896	2.934	-4.391	-3.234	0.094	-0.453	-0.798	0.005
8	B	250	GLY	0	0.062	0.038	7.814	-0.046	-0.046	0.000	0.000	0.000	0.000
9	B	251	ILE	0	-0.043	0.000	10.470	-0.049	-0.049	0.000	0.000	0.000	0.000
10	B	252	PRO	0	0.059	0.032	11.078	-0.010	-0.010	0.000	0.000	0.000	0.000
11	B	253	VAL	0	-0.021	-0.025	9.971	-0.079	-0.079	0.000	0.000	0.000	0.000
12	B	254	ASP	-1	-0.875	-0.950	11.999	-0.200	-0.200	0.000	0.000	0.000	0.000
13	B	255	VAL	0	-0.066	-0.011	14.530	0.016	0.016	0.000	0.000	0.000	0.000
14	B	256	GLU	-1	-0.737	-0.861	16.873	-0.184	-0.184	0.000	0.000	0.000	0.000
15	B	257	VAL	0	-0.052	-0.036	19.227	-0.014	-0.014	0.000	0.000	0.000	0.000
16	B	258	PRO	0	-0.049	-0.034	18.897	0.020	0.020	0.000	0.000	0.000	0.000
17	B	259	HIS	0	-0.018	-0.008	21.884	0.005	0.005	0.000	0.000	0.000	0.000
18	B	260	ILE	0	-0.058	-0.018	22.389	0.010	0.010	0.000	0.000	0.000	0.000
19	B	261	SER	0	0.002	-0.015	26.371	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	262	VAL	0	0.054	0.005	27.984	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	263	ASP	-1	-0.822	-0.894	28.965	-0.062	-0.062	0.000	0.000	0.000	0.000
22	B	264	GLU	-1	-0.760	-0.855	25.549	-0.070	-0.070	0.000	0.000	0.000	0.000
23	B	265	ALA	0	0.004	0.010	24.584	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	266	LEU	0	-0.035	-0.015	24.947	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	267	ALA	0	-0.024	-0.009	27.300	0.003	0.003	0.000	0.000	0.000	0.000
26	B	268	ASN	0	0.021	-0.017	22.463	0.012	0.012	0.000	0.000	0.000	0.000
27	B	269	PHE	0	0.011	0.025	21.932	0.003	0.003	0.000	0.000	0.000	0.000
28	B	270	LYS	1	0.830	0.906	23.730	0.038	0.038	0.000	0.000	0.000	0.000
29	B	271	GLU	-1	-0.862	-0.937	25.234	-0.024	-0.024	0.000	0.000	0.000	0.000
30	B	272	THR	0	0.045	0.006	19.219	0.008	0.008	0.000	0.000	0.000	0.000
31	B	273	ILE	0	-0.025	-0.011	22.423	0.008	0.008	0.000	0.000	0.000	0.000
32	B	274	GLU	-1	-0.855	-0.927	24.222	-0.018	-0.018	0.000	0.000	0.000	0.000
33	B	275	LEU	0	-0.011	0.005	22.777	0.009	0.009	0.000	0.000	0.000	0.000
34	B	276	LEU	0	0.048	0.024	18.338	0.011	0.011	0.000	0.000	0.000	0.000
35	B	277	LEU	0	-0.051	-0.011	22.418	0.010	0.010	0.000	0.000	0.000	0.000
36	B	278	LYS	1	0.920	0.964	25.978	0.014	0.014	0.000	0.000	0.000	0.000
37	B	279	LEU	0	0.044	0.021	19.727	0.008	0.008	0.000	0.000	0.000	0.000
38	B	280	SER	0	-0.061	-0.039	23.350	0.008	0.008	0.000	0.000	0.000	0.000
39	B	281	GLY	0	-0.014	0.000	24.699	0.002	0.002	0.000	0.000	0.000	0.000
40	B	282	ASN	0	-0.038	-0.018	25.636	0.005	0.005	0.000	0.000	0.000	0.000
41	B	283	ARG	1	0.920	0.966	17.920	-0.091	-0.091	0.000	0.000	0.000	0.000
42	B	284	LYS	1	0.858	0.922	24.569	-0.046	-0.046	0.000	0.000	0.000	0.000
43	B	285	CYS	0	-0.029	-0.002	19.908	0.011	0.011	0.000	0.000	0.000	0.000
44	B	286	THR	0	0.053	0.026	17.972	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	287	GLY	0	-0.042	-0.001	19.933	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	288	PHE	0	-0.009	-0.017	17.743	0.008	0.008	0.000	0.000	0.000	0.000
47	B	289	ASN	0	0.001	0.000	14.204	0.035	0.035	0.000	0.000	0.000	0.000
48	B	290	THR	0	0.001	-0.017	17.659	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	291	ARG	1	0.841	0.885	20.641	-0.062	-0.062	0.000	0.000	0.000	0.000
50	B	292	VAL	0	0.078	0.047	22.049	-0.006	-0.006	0.000	0.000	0.000	0.000
51	B	293	GLU	-1	-0.689	-0.803	16.661	0.025	0.025	0.000	0.000	0.000	0.000
52	B	294	LYS	1	0.979	0.996	21.368	-0.028	-0.028	0.000	0.000	0.000	0.000
53	B	295	LYS	1	0.848	0.930	24.021	0.010	0.010	0.000	0.000	0.000	0.000
54	B	296	GLU	-1	-0.773	-0.861	23.257	-0.035	-0.035	0.000	0.000	0.000	0.000
55	B	297	TYR	0	0.040	-0.012	21.863	-0.007	-0.007	0.000	0.000	0.000	0.000
56	B	298	SER	0	-0.087	-0.056	24.543	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	299	ASN	0	-0.076	-0.046	27.432	0.006	0.006	0.000	0.000	0.000	0.000
58	B	300	PHE	0	0.046	0.017	22.812	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	301	TYR	0	-0.028	-0.004	28.272	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	302	MET	0	-0.060	-0.026	31.048	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	303	LYS	1	0.986	0.983	34.052	0.006	0.006	0.000	0.000	0.000	0.000
62	B	304	SER	0	0.038	0.033	37.141	0.002	0.002	0.000	0.000	0.000	0.000
63	B	305	LYS	1	0.893	0.933	34.447	0.017	0.017	0.000	0.000	0.000	0.000
64	B	306	PRO	0	-0.017	-0.025	34.449	0.000	0.000	0.000	0.000	0.000	0.000
65	B	307	THR	0	0.012	0.008	37.589	0.001	0.001	0.000	0.000	0.000	0.000
66	B	308	LEU	0	0.009	0.018	37.215	0.000	0.000	0.000	0.000	0.000	0.000
67	B	309	SER	0	0.013	-0.023	35.602	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	310	SER	0	0.035	-0.007	30.085	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	311	ALA	0	0.070	0.040	31.695	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	312	ASP	-1	-0.798	-0.859	33.028	-0.033	-0.033	0.000	0.000	0.000	0.000
71	B	313	PHE	0	-0.046	-0.021	30.856	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	314	LEU	0	0.011	-0.002	27.754	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	315	LYS	1	0.904	0.959	31.799	0.032	0.032	0.000	0.000	0.000	0.000
74	B	316	ARG	1	0.895	0.942	34.927	0.039	0.039	0.000	0.000	0.000	0.000
75	B	317	ILE	0	-0.025	-0.024	29.950	0.000	0.000	0.000	0.000	0.000	0.000
76	B	318	GLN	0	0.089	0.060	31.220	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	319	ASP	-1	-0.877	-0.940	33.479	-0.047	-0.047	0.000	0.000	0.000	0.000
78	B	320	LYS	1	0.798	0.888	35.975	0.049	0.049	0.000	0.000	0.000	0.000
79	B	321	CYS	0	-0.058	-0.019	32.394	0.002	0.002	0.000	0.000	0.000	0.000
80	B	322	GLU	-1	-0.917	-0.942	33.275	-0.064	-0.064	0.000	0.000	0.000	0.000
81	B	323	TYR	0	-0.045	-0.038	28.126	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	324	GLN	0	0.132	0.063	26.822	0.008	0.008	0.000	0.000	0.000	0.000
83	B	325	PRO	0	0.024	0.004	25.440	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	326	THR	0	0.034	0.011	21.115	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	327	VAL	0	0.034	0.037	21.548	-0.018	-0.018	0.000	0.000	0.000	0.000
86	B	328	TYR	0	0.016	-0.005	22.543	-0.008	-0.008	0.000	0.000	0.000	0.000
87	B	329	LEU	0	0.024	0.037	19.457	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	330	VAL	0	0.024	0.006	17.193	-0.024	-0.024	0.000	0.000	0.000	0.000
89	B	331	ALA	0	-0.013	-0.004	17.967	-0.014	-0.014	0.000	0.000	0.000	0.000
90	B	332	THR	0	-0.033	-0.041	18.341	0.014	0.014	0.000	0.000	0.000	0.000
91	B	333	PHE	0	0.079	0.031	9.544	-0.032	-0.032	0.000	0.000	0.000	0.000
92	B	334	LEU	0	-0.067	-0.027	14.451	-0.031	-0.031	0.000	0.000	0.000	0.000
93	B	335	ILE	0	-0.025	-0.018	16.588	0.016	0.016	0.000	0.000	0.000	0.000
94	B	336	ASP	-1	-0.807	-0.915	13.897	-0.165	-0.165	0.000	0.000	0.000	0.000
95	B	337	THR	0	0.004	-0.014	10.803	-0.042	-0.042	0.000	0.000	0.000	0.000
96	B	338	LEU	0	-0.046	-0.010	12.593	0.029	0.029	0.000	0.000	0.000	0.000
97	B	339	PHE	0	0.008	-0.017	15.634	0.031	0.031	0.000	0.000	0.000	0.000
98	B	340	LEU	0	0.003	0.016	13.517	0.046	0.046	0.000	0.000	0.000	0.000
99	B	341	THR	0	-0.013	-0.017	9.198	-0.099	-0.099	0.000	0.000	0.000	0.000
100	B	342	ARG	1	0.749	0.848	8.351	-0.117	-0.117	0.000	0.000	0.000	0.000
101	B	343	ASP	-1	-0.810	-0.883	9.253	0.448	0.448	0.000	0.000	0.000	0.000
102	B	344	GLY	0	0.009	-0.005	9.714	0.114	0.114	0.000	0.000	0.000	0.000
103	B	345	ASN	0	-0.039	-0.020	10.769	0.088	0.088	0.000	0.000	0.000	0.000
104	B	346	ASN	0	-0.048	-0.033	8.898	0.164	0.164	0.000	0.000	0.000	0.000
105	B	347	ILE	0	0.049	0.038	11.139	-0.099	-0.099	0.000	0.000	0.000	0.000
106	B	348	LEU	0	0.017	0.013	12.597	0.016	0.016	0.000	0.000	0.000	0.000
107	B	349	GLN	0	-0.026	-0.015	13.456	-0.036	-0.036	0.000	0.000	0.000	0.000
108	B	350	LEU	0	-0.024	-0.012	14.455	-0.032	-0.032	0.000	0.000	0.000	0.000
109	B	351	LYS	1	0.850	0.919	12.291	0.146	0.146	0.000	0.000	0.000	0.000
110	B	352	LEU	0	-0.044	-0.023	16.505	0.012	0.012	0.000	0.000	0.000	0.000
111	B	353	ASN	0	-0.028	-0.031	19.986	0.009	0.009	0.000	0.000	0.000	0.000
112	B	354	LEU	0	0.014	0.022	22.918	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	355	GLN	0	-0.001	-0.021	24.574	0.008	0.008	0.000	0.000	0.000	0.000
114	B	356	GLU	-1	-0.761	-0.885	28.382	-0.030	-0.030	0.000	0.000	0.000	0.000
115	B	357	LYS	1	0.816	0.888	30.465	0.008	0.008	0.000	0.000	0.000	0.000
116	B	358	GLU	-1	-0.805	-0.865	26.174	-0.018	-0.018	0.000	0.000	0.000	0.000
117	B	359	VAL	0	0.056	0.038	26.719	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	360	HIS	1	0.899	0.963	27.872	0.035	0.035	0.000	0.000	0.000	0.000
119	B	361	ARG	1	0.858	0.916	28.890	0.027	0.027	0.000	0.000	0.000	0.000
120	B	362	MET	0	0.018	0.025	22.334	-0.010	-0.010	0.000	0.000	0.000	0.000
121	B	363	ILE	0	0.027	0.017	24.482	-0.011	-0.011	0.000	0.000	0.000	0.000
122	B	364	ILE	0	-0.041	-0.019	26.241	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	365	ALA	0	-0.003	-0.005	24.037	-0.005	-0.005	0.000	0.000	0.000	0.000
124	B	366	ALA	0	0.033	0.016	21.410	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	367	VAL	0	0.029	0.013	22.324	-0.015	-0.015	0.000	0.000	0.000	0.000
126	B	368	ARG	1	0.790	0.890	24.922	0.079	0.079	0.000	0.000	0.000	0.000
127	B	369	LEU	0	-0.007	-0.009	18.885	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	370	SER	0	-0.004	-0.025	20.579	-0.020	-0.020	0.000	0.000	0.000	0.000
129	B	371	THR	0	-0.019	-0.017	21.609	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	372	LYS	1	0.836	0.891	23.839	0.095	0.095	0.000	0.000	0.000	0.000
131	B	373	LEU	0	-0.064	-0.022	17.281	-0.007	-0.007	0.000	0.000	0.000	0.000
132	B	374	LEU	0	-0.063	-0.032	20.067	-0.029	-0.029	0.000	0.000	0.000	0.000
133	B	375	GLU	-1	-0.909	-0.946	22.591	-0.135	-0.135	0.000	0.000	0.000	0.000
134	B	376	ASP	-1	-0.918	-0.949	26.274	-0.139	-0.139	0.000	0.000	0.000	0.000
135	B	377	PHE	0	-0.050	-0.025	27.674	0.010	0.010	0.000	0.000	0.000	0.000
136	B	378	VAL	0	0.001	0.006	27.419	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	379	HIS	0	0.085	0.065	30.788	0.003	0.003	0.000	0.000	0.000	0.000
138	B	380	SER	0	0.064	0.027	32.742	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	381	HIS	0	0.045	0.004	30.210	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	382	GLU	-1	-0.820	-0.878	34.425	-0.038	-0.038	0.000	0.000	0.000	0.000
141	B	383	TYR	0	-0.036	-0.031	35.822	0.004	0.004	0.000	0.000	0.000	0.000
142	B	384	PHE	0	0.100	0.034	28.598	0.004	0.004	0.000	0.000	0.000	0.000
143	B	385	SER	0	-0.040	-0.039	34.224	0.001	0.001	0.000	0.000	0.000	0.000
144	B	386	LYS	1	0.902	0.949	35.518	0.041	0.041	0.000	0.000	0.000	0.000
145	B	387	VAL	0	0.015	0.026	34.416	0.003	0.003	0.000	0.000	0.000	0.000
146	B	388	CYS	0	-0.022	-0.007	32.122	0.001	0.001	0.000	0.000	0.000	0.000
147	B	389	GLY	0	-0.013	0.008	34.551	0.002	0.002	0.000	0.000	0.000	0.000
148	B	390	ILE	0	-0.060	-0.028	32.341	0.003	0.003	0.000	0.000	0.000	0.000
149	B	391	SER	0	0.033	0.009	36.807	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	392	LYS	1	0.950	0.949	35.171	0.039	0.039	0.000	0.000	0.000	0.000
151	B	393	ARG	1	0.969	0.990	33.938	0.026	0.026	0.000	0.000	0.000	0.000
152	B	394	LEU	0	-0.019	-0.007	31.825	0.001	0.001	0.000	0.000	0.000	0.000
153	B	395	LEU	0	0.060	0.028	29.743	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	396	THR	0	0.007	0.003	29.241	-0.006	-0.006	0.000	0.000	0.000	0.000
155	B	397	LYS	1	0.929	0.984	28.365	0.026	0.026	0.000	0.000	0.000	0.000
156	B	398	LEU	0	-0.002	-0.006	26.925	0.000	0.000	0.000	0.000	0.000	0.000
157	B	399	GLU	-1	-0.787	-0.870	24.718	-0.092	-0.092	0.000	0.000	0.000	0.000
158	B	400	VAL	0	0.011	0.012	23.268	-0.009	-0.009	0.000	0.000	0.000	0.000
159	B	401	SER	0	-0.015	-0.036	22.741	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	402	LEU	0	-0.008	0.015	19.101	0.006	0.006	0.000	0.000	0.000	0.000
161	B	403	LEU	0	0.055	0.029	17.826	-0.009	-0.009	0.000	0.000	0.000	0.000
162	B	404	ILE	0	-0.002	-0.015	17.898	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	405	CYS	0	-0.090	-0.044	17.801	0.014	0.014	0.000	0.000	0.000	0.000
164	B	406	VAL	0	0.027	0.021	14.455	0.004	0.004	0.000	0.000	0.000	0.000
165	B	407	CYS	0	-0.033	0.001	13.319	-0.046	-0.046	0.000	0.000	0.000	0.000
166	B	408	ASN	0	-0.052	-0.025	12.121	-0.026	-0.026	0.000	0.000	0.000	0.000
167	B	409	THR	0	-0.045	-0.011	9.014	-0.012	-0.012	0.000	0.000	0.000	0.000
168	B	410	LYS	1	0.903	0.933	2.922	-5.870	-4.127	0.242	-0.832	-1.154	0.007
169	B	411	LEU	0	0.041	-0.001	8.275	-0.225	-0.225	0.000	0.000	0.000	0.000
170	B	412	MET	0	-0.012	0.010	9.945	0.029	0.029	0.000	0.000	0.000	0.000
171	B	413	VAL	0	0.085	0.051	11.934	-0.122	-0.122	0.000	0.000	0.000	0.000
172	B	414	SER	0	0.013	-0.003	11.985	-0.054	-0.054	0.000	0.000	0.000	0.000
173	B	415	ASN	0	0.051	0.021	14.425	-0.014	-0.014	0.000	0.000	0.000	0.000
174	B	416	ARG	1	0.800	0.879	7.131	0.448	0.448	0.000	0.000	0.000	0.000
175	B	417	LYS	1	0.790	0.906	9.139	1.019	1.019	0.000	0.000	0.000	0.000
176	B	418	LEU	0	0.002	0.012	13.087	0.055	0.055	0.000	0.000	0.000	0.000
177	B	419	ALA	0	0.048	0.022	14.936	0.036	0.036	0.000	0.000	0.000	0.000
178	B	420	ALA	0	-0.014	-0.016	12.053	0.037	0.037	0.000	0.000	0.000	0.000
179	B	421	SER	0	-0.033	-0.006	14.099	0.051	0.051	0.000	0.000	0.000	0.000
180	B	422	LYS	1	0.869	0.916	17.015	0.097	0.097	0.000	0.000	0.000	0.000
181	B	423	LEU	0	-0.026	-0.010	15.006	0.025	0.025	0.000	0.000	0.000	0.000
182	B	424	LEU	0	0.021	0.007	12.093	0.027	0.027	0.000	0.000	0.000	0.000
183	B	425	LEU	0	-0.035	0.006	16.186	0.025	0.025	0.000	0.000	0.000	0.000
184	B	426	ASN	0	0.025	0.004	19.771	0.018	0.018	0.000	0.000	0.000	0.000
185	B	427	GLU	-1	-0.771	-0.836	14.531	0.099	0.099	0.000	0.000	0.000	0.000
186	B	428	LEU	0	-0.005	-0.001	18.207	0.014	0.014	0.000	0.000	0.000	0.000
187	B	429	ARG	1	0.838	0.894	20.425	0.035	0.035	0.000	0.000	0.000	0.000
188	B	430	SER	0	-0.080	-0.039	20.989	0.008	0.008	0.000	0.000	0.000	0.000
189	B	431	PHE	0	0.000	0.008	17.702	0.007	0.007	0.000	0.000	0.000	0.000
190	B	432	CYS	0	-0.110	-0.052	23.556	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:243:SER)