FMO DATABASE

FMODB ID: 6Y5KZ

Calculation Name: 5B23-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B23

Chain ID: B

ChEMBL ID:

UniProt ID: Q8XN25

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	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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2178796.574982
FMO2-HF: Nuclear repulsion	2103805.666424
FMO2-HF: Total energy	-74990.908557
FMO2-MP2: Total energy	-75212.92811

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:67:SER)

Summations of interaction energy for fragment #1(B:67: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.
-10.847	-8.251	5.602	-3.569	-4.63	0.015

Interaction energy analysis for fragmet #1(B:67:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / 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	69	LYS	1	0.959	0.975	2.498	-3.853	-1.485	0.353	-1.079	-1.642	0.002
4	B	70	ASN	0	0.009	0.000	2.003	-4.306	-4.482	5.232	-2.394	-2.662	0.012
5	B	71	LEU	0	0.077	0.034	3.735	-1.060	-0.724	0.018	-0.095	-0.260	0.001
6	B	72	LYS	1	0.877	0.937	6.159	-0.683	-0.683	0.000	0.000	0.000	0.000
7	B	73	ASN	0	-0.069	-0.032	5.914	-0.361	-0.361	0.000	0.000	0.000	0.000
8	B	74	ILE	0	-0.032	0.007	7.086	-0.167	-0.167	0.000	0.000	0.000	0.000
9	B	75	ASN	0	-0.021	-0.028	10.011	-0.058	-0.058	0.000	0.000	0.000	0.000
10	B	76	PRO	0	0.015	0.009	11.295	0.022	0.022	0.000	0.000	0.000	0.000
11	B	77	ASP	-1	-0.848	-0.872	12.744	0.216	0.216	0.000	0.000	0.000	0.000
12	B	78	TYR	0	-0.007	-0.002	7.825	-0.124	-0.124	0.000	0.000	0.000	0.000
13	B	79	ARG	1	0.780	0.884	11.945	-0.219	-0.219	0.000	0.000	0.000	0.000
14	B	80	PHE	0	-0.011	-0.015	10.123	0.062	0.062	0.000	0.000	0.000	0.000
15	B	81	TRP	0	-0.021	-0.022	8.889	-0.094	-0.094	0.000	0.000	0.000	0.000
16	B	82	ILE	0	0.001	-0.004	11.371	0.025	0.025	0.000	0.000	0.000	0.000
17	B	83	LYS	1	0.926	0.972	13.944	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	84	VAL	0	-0.011	-0.006	16.165	0.010	0.010	0.000	0.000	0.000	0.000
19	B	85	GLU	-1	-0.875	-0.920	19.882	-0.021	-0.021	0.000	0.000	0.000	0.000
20	B	86	GLY	0	0.068	0.036	21.372	0.002	0.002	0.000	0.000	0.000	0.000
21	B	87	THR	0	-0.057	-0.035	21.460	0.000	0.000	0.000	0.000	0.000	0.000
22	B	88	ASN	0	-0.070	-0.058	20.111	0.002	0.002	0.000	0.000	0.000	0.000
23	B	89	ILE	0	-0.023	-0.013	18.087	-0.007	-0.007	0.000	0.000	0.000	0.000
24	B	90	ASP	-1	-0.820	-0.912	13.206	-0.035	-0.035	0.000	0.000	0.000	0.000
25	B	91	PHE	0	-0.041	-0.001	13.661	-0.033	-0.033	0.000	0.000	0.000	0.000
26	B	92	PRO	0	-0.016	0.010	10.525	0.040	0.040	0.000	0.000	0.000	0.000
27	B	93	VAL	0	-0.004	0.004	12.324	-0.012	-0.012	0.000	0.000	0.000	0.000
28	B	94	VAL	0	-0.028	-0.026	13.530	0.045	0.045	0.000	0.000	0.000	0.000
29	B	95	GLN	0	-0.027	-0.009	15.580	0.004	0.004	0.000	0.000	0.000	0.000
30	B	96	GLY	0	0.031	0.014	18.312	0.015	0.015	0.000	0.000	0.000	0.000
31	B	97	LYS	1	0.905	0.934	21.027	-0.142	-0.142	0.000	0.000	0.000	0.000
32	B	98	ASP	-1	-0.773	-0.869	23.784	0.078	0.078	0.000	0.000	0.000	0.000
33	B	99	ASN	0	-0.013	-0.023	24.365	0.013	0.013	0.000	0.000	0.000	0.000
34	B	100	ASP	-1	-0.852	-0.930	26.286	0.050	0.050	0.000	0.000	0.000	0.000
35	B	101	PHE	0	-0.066	-0.036	19.975	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	102	TYR	0	-0.038	-0.072	17.373	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	103	LEU	0	0.004	0.023	22.045	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	104	HIS	0	0.006	0.011	24.521	-0.009	-0.009	0.000	0.000	0.000	0.000
39	B	105	HIS	1	0.795	0.882	20.847	-0.072	-0.072	0.000	0.000	0.000	0.000
40	B	106	ASN	0	0.048	0.040	17.795	0.012	0.012	0.000	0.000	0.000	0.000
41	B	107	PHE	0	0.062	0.020	9.656	0.001	0.001	0.000	0.000	0.000	0.000
42	B	108	ASN	0	0.020	0.013	13.678	0.054	0.054	0.000	0.000	0.000	0.000
43	B	109	LYS	1	0.933	0.979	15.490	-0.191	-0.191	0.000	0.000	0.000	0.000
44	B	110	GLU	-1	-0.886	-0.927	18.718	0.042	0.042	0.000	0.000	0.000	0.000
45	B	111	LYS	1	0.943	0.960	21.083	-0.051	-0.051	0.000	0.000	0.000	0.000
46	B	112	SER	0	-0.007	-0.016	21.587	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	113	PHE	0	0.017	0.013	24.035	0.004	0.004	0.000	0.000	0.000	0.000
48	B	114	SER	0	0.015	-0.002	22.867	0.000	0.000	0.000	0.000	0.000	0.000
49	B	115	GLY	0	-0.041	0.004	22.280	0.000	0.000	0.000	0.000	0.000	0.000
50	B	116	SER	0	-0.042	-0.058	17.206	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	117	ILE	0	-0.011	0.007	17.263	0.000	0.000	0.000	0.000	0.000	0.000
52	B	118	PHE	0	-0.031	-0.012	17.578	0.014	0.014	0.000	0.000	0.000	0.000
53	B	119	VAL	0	-0.021	-0.006	17.889	-0.009	-0.009	0.000	0.000	0.000	0.000
54	B	120	ASP	-1	-0.779	-0.894	20.284	0.079	0.079	0.000	0.000	0.000	0.000
55	B	121	SER	0	-0.010	0.008	22.453	0.008	0.008	0.000	0.000	0.000	0.000
56	B	122	GLU	-1	-0.895	-0.945	23.423	0.090	0.090	0.000	0.000	0.000	0.000
57	B	123	ASN	0	-0.144	-0.081	21.216	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	124	ASN	0	-0.001	-0.007	21.457	0.024	0.024	0.000	0.000	0.000	0.000
59	B	125	LEU	0	0.032	-0.007	15.425	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	126	ASN	0	-0.100	-0.049	17.209	0.003	0.003	0.000	0.000	0.000	0.000
61	B	127	ASP	-1	-0.874	-0.924	19.592	0.073	0.073	0.000	0.000	0.000	0.000
62	B	128	ASP	-1	-0.793	-0.874	22.923	0.078	0.078	0.000	0.000	0.000	0.000
63	B	129	SER	0	-0.012	-0.016	23.430	0.001	0.001	0.000	0.000	0.000	0.000
64	B	130	ASN	0	0.003	0.010	25.047	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	131	ILE	0	-0.042	-0.013	18.867	0.007	0.007	0.000	0.000	0.000	0.000
66	B	132	VAL	0	0.038	0.018	22.301	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	133	VAL	0	-0.032	-0.023	19.100	0.010	0.010	0.000	0.000	0.000	0.000
68	B	134	TYR	0	0.020	0.010	22.014	-0.014	-0.014	0.000	0.000	0.000	0.000
69	B	135	GLY	0	0.052	0.002	21.983	0.004	0.004	0.000	0.000	0.000	0.000
70	B	136	HIS	0	0.031	0.021	23.410	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	137	ASN	0	-0.010	-0.027	25.296	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	138	MET	0	-0.039	-0.014	26.950	0.000	0.000	0.000	0.000	0.000	0.000
73	B	139	ARG	1	0.935	0.958	29.500	-0.007	-0.007	0.000	0.000	0.000	0.000
74	B	140	ASN	0	-0.001	-0.005	26.067	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	141	ASP	-1	-0.870	-0.915	26.056	-0.019	-0.019	0.000	0.000	0.000	0.000
76	B	142	THR	0	0.015	0.024	22.922	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	143	MET	0	-0.039	-0.025	18.374	0.009	0.009	0.000	0.000	0.000	0.000
78	B	144	PHE	0	0.063	0.036	19.571	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	145	ALA	0	-0.014	-0.003	23.640	0.001	0.001	0.000	0.000	0.000	0.000
80	B	146	GLN	0	-0.004	-0.007	24.420	0.002	0.002	0.000	0.000	0.000	0.000
81	B	147	ILE	0	0.066	0.046	23.543	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	148	LYS	1	0.907	0.939	26.888	0.000	0.000	0.000	0.000	0.000	0.000
83	B	149	HIS	0	0.005	0.014	27.593	0.001	0.001	0.000	0.000	0.000	0.000
84	B	150	PHE	0	0.016	0.018	25.041	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	151	LYS	1	0.839	0.914	30.634	-0.007	-0.007	0.000	0.000	0.000	0.000
86	B	152	ASN	0	-0.035	-0.013	33.345	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	153	GLU	-1	-0.865	-0.920	33.959	0.000	0.000	0.000	0.000	0.000	0.000
88	B	154	ASN	0	-0.017	-0.023	34.981	0.000	0.000	0.000	0.000	0.000	0.000
89	B	155	PHE	0	0.012	0.005	26.389	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	156	PHE	0	0.027	0.010	30.289	0.001	0.001	0.000	0.000	0.000	0.000
91	B	157	ASN	0	0.001	-0.003	30.647	0.002	0.002	0.000	0.000	0.000	0.000
92	B	158	ALA	0	-0.052	-0.022	30.262	0.000	0.000	0.000	0.000	0.000	0.000
93	B	159	ASN	0	-0.082	-0.035	25.453	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	160	LYS	1	1.002	0.996	26.030	0.006	0.006	0.000	0.000	0.000	0.000
95	B	161	TYR	0	-0.020	0.000	21.133	0.002	0.002	0.000	0.000	0.000	0.000
96	B	162	VAL	0	-0.005	0.004	18.725	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	163	THR	0	-0.039	-0.030	13.785	0.000	0.000	0.000	0.000	0.000	0.000
98	B	164	LEU	0	-0.013	0.000	13.886	0.004	0.004	0.000	0.000	0.000	0.000
99	B	165	TYR	0	-0.029	-0.005	5.084	-0.120	-0.052	-0.001	-0.001	-0.066	0.000
100	B	166	ARG	1	0.995	0.982	9.313	-0.135	-0.135	0.000	0.000	0.000	0.000
101	B	167	GLU	-1	-0.961	-0.969	6.867	0.497	0.497	0.000	0.000	0.000	0.000
102	B	168	GLY	0	-0.009	-0.017	5.432	-0.343	-0.343	0.000	0.000	0.000	0.000
103	B	169	LYS	1	0.900	0.938	6.199	-0.184	-0.184	0.000	0.000	0.000	0.000
104	B	170	LYS	1	0.951	0.976	9.867	0.040	0.040	0.000	0.000	0.000	0.000
105	B	171	SER	0	0.016	0.019	12.180	-0.030	-0.030	0.000	0.000	0.000	0.000
106	B	172	THR	0	-0.017	-0.022	15.498	0.008	0.008	0.000	0.000	0.000	0.000
107	B	173	PHE	0	0.029	0.022	17.404	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	174	GLU	-1	-0.864	-0.956	21.558	0.007	0.007	0.000	0.000	0.000	0.000
109	B	175	ILE	0	-0.055	-0.024	24.774	0.002	0.002	0.000	0.000	0.000	0.000
110	B	176	PHE	0	-0.015	-0.004	27.044	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	177	SER	0	-0.001	-0.011	29.856	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	178	VAL	0	0.006	0.009	30.129	0.003	0.003	0.000	0.000	0.000	0.000
113	B	179	TYR	0	0.010	0.000	32.268	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	180	GLN	0	-0.012	-0.006	33.410	0.000	0.000	0.000	0.000	0.000	0.000
115	B	181	GLH	0	-0.001	-0.044	35.772	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	182	ASN	0	0.020	0.013	36.449	0.002	0.002	0.000	0.000	0.000	0.000
117	B	183	ALA	0	0.007	0.001	34.724	0.001	0.001	0.000	0.000	0.000	0.000
118	B	184	LYS	1	0.946	0.968	35.776	-0.030	-0.030	0.000	0.000	0.000	0.000
119	B	185	ASP	-1	-0.883	-0.932	38.330	0.024	0.024	0.000	0.000	0.000	0.000
120	B	186	LEU	0	0.020	-0.001	31.575	0.001	0.001	0.000	0.000	0.000	0.000
121	B	187	GLU	-1	-0.950	-0.973	33.459	0.039	0.039	0.000	0.000	0.000	0.000
122	B	188	SER	0	-0.066	-0.018	34.500	0.002	0.002	0.000	0.000	0.000	0.000
123	B	189	GLU	-1	-0.875	-0.904	35.617	0.025	0.025	0.000	0.000	0.000	0.000
124	B	190	ILE	0	-0.031	-0.016	28.877	0.001	0.001	0.000	0.000	0.000	0.000
125	B	191	LYS	1	0.962	0.988	30.989	-0.033	-0.033	0.000	0.000	0.000	0.000
126	B	192	THR	0	-0.004	0.009	25.974	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	193	LYS	1	0.872	0.927	26.077	-0.076	-0.076	0.000	0.000	0.000	0.000
128	B	194	PHE	0	0.032	-0.009	29.080	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	195	SER	0	-0.163	-0.112	31.454	0.002	0.002	0.000	0.000	0.000	0.000
130	B	196	ASN	0	0.023	0.006	34.859	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	197	LYS	1	1.074	1.022	34.300	-0.019	-0.019	0.000	0.000	0.000	0.000
132	B	198	GLU	-1	-0.924	-0.956	35.301	0.022	0.022	0.000	0.000	0.000	0.000
133	B	199	ASP	-1	-0.814	-0.842	36.309	0.029	0.029	0.000	0.000	0.000	0.000
134	B	200	TYR	0	-0.075	-0.048	27.984	0.001	0.001	0.000	0.000	0.000	0.000
135	B	201	GLU	-1	-0.901	-0.959	34.037	0.019	0.019	0.000	0.000	0.000	0.000
136	B	202	LYS	1	0.878	0.944	35.789	-0.025	-0.025	0.000	0.000	0.000	0.000
137	B	203	TYR	0	0.007	0.007	30.246	0.000	0.000	0.000	0.000	0.000	0.000
138	B	204	LEU	0	0.016	-0.006	29.978	0.000	0.000	0.000	0.000	0.000	0.000
139	B	205	LYS	1	0.963	0.989	33.679	-0.017	-0.017	0.000	0.000	0.000	0.000
140	B	206	GLU	-1	-0.885	-0.960	36.989	0.023	0.023	0.000	0.000	0.000	0.000
141	B	207	GLN	0	0.005	0.026	31.822	0.000	0.000	0.000	0.000	0.000	0.000
142	B	208	GLU	-1	-0.868	-0.941	34.405	0.014	0.014	0.000	0.000	0.000	0.000
143	B	209	SER	0	-0.120	-0.047	35.167	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	210	LYS	1	0.895	0.946	35.933	-0.024	-0.024	0.000	0.000	0.000	0.000
145	B	211	SER	0	-0.060	-0.033	34.624	0.000	0.000	0.000	0.000	0.000	0.000
146	B	212	LEU	0	-0.065	-0.041	35.771	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	213	PHE	0	-0.009	0.001	34.545	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	214	LYS	1	0.938	1.010	35.432	-0.007	-0.007	0.000	0.000	0.000	0.000
149	B	215	ARG	1	0.823	0.913	28.958	-0.009	-0.009	0.000	0.000	0.000	0.000
150	B	216	ASP	-1	-0.916	-0.970	33.776	0.003	0.003	0.000	0.000	0.000	0.000
151	B	217	GLY	0	-0.036	-0.027	33.755	0.000	0.000	0.000	0.000	0.000	0.000
152	B	218	ILE	0	-0.013	0.007	29.797	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	219	ASP	-1	-0.966	-1.004	30.518	0.012	0.012	0.000	0.000	0.000	0.000
154	B	220	LEU	0	-0.005	0.016	30.275	0.002	0.002	0.000	0.000	0.000	0.000
155	B	221	ASN	0	0.065	0.031	30.606	0.000	0.000	0.000	0.000	0.000	0.000
156	B	222	SER	0	-0.022	-0.009	30.988	0.002	0.002	0.000	0.000	0.000	0.000
157	B	223	ASN	0	-0.057	-0.042	29.205	0.004	0.004	0.000	0.000	0.000	0.000
158	B	224	ASP	-1	-0.839	-0.900	26.914	0.026	0.026	0.000	0.000	0.000	0.000
159	B	225	ARG	1	0.893	0.961	18.126	-0.090	-0.090	0.000	0.000	0.000	0.000
160	B	226	ILE	0	-0.022	-0.010	24.144	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	227	LEU	0	-0.025	-0.006	19.494	0.010	0.010	0.000	0.000	0.000	0.000
162	B	228	THR	0	0.001	-0.012	23.108	-0.010	-0.010	0.000	0.000	0.000	0.000
163	B	229	LEU	0	-0.027	-0.011	21.104	0.007	0.007	0.000	0.000	0.000	0.000
164	B	230	ILE	0	0.036	0.018	24.697	-0.007	-0.007	0.000	0.000	0.000	0.000
165	B	231	THR	0	0.005	-0.023	26.108	0.001	0.001	0.000	0.000	0.000	0.000
166	B	232	CYS	0	-0.040	-0.003	28.000	0.001	0.001	0.000	0.000	0.000	0.000
167	B	233	GLY	0	0.030	0.026	30.970	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	234	TYR	0	-0.094	-0.083	31.650	0.001	0.001	0.000	0.000	0.000	0.000
169	B	235	ASP	-1	-0.819	-0.901	36.891	0.006	0.006	0.000	0.000	0.000	0.000
170	B	236	PHE	0	-0.005	0.003	38.556	0.000	0.000	0.000	0.000	0.000	0.000
171	B	237	VAL	0	0.009	-0.006	39.146	0.001	0.001	0.000	0.000	0.000	0.000
172	B	238	ASN	0	-0.026	-0.018	36.877	0.001	0.001	0.000	0.000	0.000	0.000
173	B	239	ALA	0	0.017	0.027	36.477	0.002	0.002	0.000	0.000	0.000	0.000
174	B	240	ARG	1	0.930	0.956	29.098	-0.034	-0.034	0.000	0.000	0.000	0.000
175	B	241	ILE	0	-0.037	-0.017	30.332	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	242	VAL	0	0.008	0.006	29.140	0.003	0.003	0.000	0.000	0.000	0.000
177	B	243	VAL	0	0.012	0.003	25.987	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	244	VAL	0	-0.015	-0.002	26.716	0.006	0.006	0.000	0.000	0.000	0.000
179	B	245	ALA	0	0.018	-0.001	23.627	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	246	LYS	1	0.871	0.946	24.912	-0.013	-0.013	0.000	0.000	0.000	0.000
181	B	247	GLU	-1	-0.929	-0.967	18.762	0.065	0.065	0.000	0.000	0.000	0.000
182	B	248	ILE	0	-0.028	-0.013	21.756	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	249	ASP	-1	-0.993	-0.990	20.022	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:67:SER)