FMO DATABASE

FMODB ID: R8468

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2184004.920825
FMO2-HF: Nuclear repulsion	2109011.973428
FMO2-HF: Total energy	-74992.947397
FMO2-MP2: Total energy	-75214.972348

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.
-9.578	-5.766	0.677	-1.66	-2.828	0.003

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 : 0.047 / q_NPA : 0.014

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	0.939	0.965	2.807	-4.775	-2.671	0.107	-0.909	-1.301	0.001
4	B	70	ASN	0	0.008	0.008	2.491	-2.310	-0.977	0.571	-0.687	-1.217	0.002
5	B	71	LEU	0	0.048	0.028	4.205	-0.257	0.010	0.000	-0.059	-0.208	0.000
6	B	72	LYS	1	0.822	0.892	6.309	-1.065	-1.065	0.000	0.000	0.000	0.000
7	B	73	ASN	0	-0.056	-0.019	7.349	-0.016	-0.016	0.000	0.000	0.000	0.000
8	B	74	ILE	0	-0.028	0.002	7.175	-0.075	-0.075	0.000	0.000	0.000	0.000
9	B	75	ASN	0	0.021	-0.008	10.047	0.026	0.026	0.000	0.000	0.000	0.000
10	B	76	PRO	0	0.010	0.016	11.593	0.044	0.044	0.000	0.000	0.000	0.000
11	B	77	ASP	-1	-0.765	-0.840	13.154	0.230	0.230	0.000	0.000	0.000	0.000
12	B	78	TYR	0	-0.047	-0.045	7.351	-0.172	-0.172	0.000	0.000	0.000	0.000
13	B	79	ARG	1	0.766	0.870	11.944	-0.302	-0.302	0.000	0.000	0.000	0.000
14	B	80	PHE	0	0.005	-0.007	9.921	0.102	0.102	0.000	0.000	0.000	0.000
15	B	81	TRP	0	-0.026	-0.015	8.048	-0.166	-0.166	0.000	0.000	0.000	0.000
16	B	82	ILE	0	-0.001	-0.009	10.587	0.039	0.039	0.000	0.000	0.000	0.000
17	B	83	LYS	1	0.850	0.917	13.076	-0.042	-0.042	0.000	0.000	0.000	0.000
18	B	84	VAL	0	-0.016	-0.005	15.430	0.021	0.021	0.000	0.000	0.000	0.000
19	B	85	GLU	-1	-0.817	-0.896	19.246	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	86	GLY	0	0.057	0.026	21.067	0.002	0.002	0.000	0.000	0.000	0.000
21	B	87	THR	0	-0.115	-0.056	20.745	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	88	ASN	0	-0.040	-0.040	19.608	0.004	0.004	0.000	0.000	0.000	0.000
23	B	89	ILE	0	-0.021	-0.009	17.497	-0.012	-0.012	0.000	0.000	0.000	0.000
24	B	90	ASP	-1	-0.797	-0.894	12.723	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	91	PHE	0	-0.014	0.004	12.884	-0.057	-0.057	0.000	0.000	0.000	0.000
26	B	92	PRO	0	-0.006	0.009	9.757	0.080	0.080	0.000	0.000	0.000	0.000
27	B	93	VAL	0	-0.006	0.007	11.473	-0.038	-0.038	0.000	0.000	0.000	0.000
28	B	94	VAL	0	-0.019	-0.013	13.236	0.070	0.070	0.000	0.000	0.000	0.000
29	B	95	GLN	0	-0.015	-0.008	15.432	0.020	0.020	0.000	0.000	0.000	0.000
30	B	96	GLY	0	0.028	0.021	18.354	0.009	0.009	0.000	0.000	0.000	0.000
31	B	97	LYS	1	0.900	0.931	21.032	-0.163	-0.163	0.000	0.000	0.000	0.000
32	B	98	ASP	-1	-0.779	-0.877	24.019	0.091	0.091	0.000	0.000	0.000	0.000
33	B	99	ASN	0	0.038	-0.004	24.339	0.014	0.014	0.000	0.000	0.000	0.000
34	B	100	ASP	-1	-0.844	-0.916	26.133	0.050	0.050	0.000	0.000	0.000	0.000
35	B	101	PHE	0	-0.001	-0.007	20.246	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	102	TYR	0	-0.041	-0.058	17.505	-0.014	-0.014	0.000	0.000	0.000	0.000
37	B	103	LEU	0	-0.008	0.015	22.165	-0.010	-0.010	0.000	0.000	0.000	0.000
38	B	104	HIS	0	-0.028	-0.008	24.659	-0.015	-0.015	0.000	0.000	0.000	0.000
39	B	105	HIS	1	0.782	0.880	20.604	-0.057	-0.057	0.000	0.000	0.000	0.000
40	B	106	ASN	0	0.021	0.014	17.634	0.018	0.018	0.000	0.000	0.000	0.000
41	B	107	PHE	0	0.057	0.016	9.564	0.013	0.013	0.000	0.000	0.000	0.000
42	B	108	ASN	0	-0.034	-0.025	13.544	0.007	0.007	0.000	0.000	0.000	0.000
43	B	109	LYS	1	0.789	0.897	15.324	-0.156	-0.156	0.000	0.000	0.000	0.000
44	B	110	GLU	-1	-0.796	-0.861	18.123	-0.040	-0.040	0.000	0.000	0.000	0.000
45	B	111	LYS	1	0.921	0.944	20.735	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	112	SER	0	-0.007	-0.015	21.568	-0.012	-0.012	0.000	0.000	0.000	0.000
47	B	113	PHE	0	0.038	0.017	23.647	0.007	0.007	0.000	0.000	0.000	0.000
48	B	114	SER	0	0.008	-0.010	23.127	0.002	0.002	0.000	0.000	0.000	0.000
49	B	115	GLY	0	-0.038	0.003	22.421	0.001	0.001	0.000	0.000	0.000	0.000
50	B	116	SER	0	-0.033	-0.042	17.346	-0.021	-0.021	0.000	0.000	0.000	0.000
51	B	117	ILE	0	-0.013	0.000	16.577	0.003	0.003	0.000	0.000	0.000	0.000
52	B	118	PHE	0	-0.060	-0.033	17.177	0.012	0.012	0.000	0.000	0.000	0.000
53	B	119	VAL	0	-0.022	-0.009	17.166	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	120	ASP	-1	-0.771	-0.875	19.823	0.124	0.124	0.000	0.000	0.000	0.000
55	B	121	SER	0	-0.051	-0.035	22.130	0.018	0.018	0.000	0.000	0.000	0.000
56	B	122	GLU	-1	-0.857	-0.892	23.687	0.127	0.127	0.000	0.000	0.000	0.000
57	B	123	ASN	0	-0.091	-0.059	20.759	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	124	ASN	0	-0.029	-0.016	20.848	0.048	0.048	0.000	0.000	0.000	0.000
59	B	125	LEU	0	0.023	-0.013	15.410	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	126	ASN	0	-0.073	-0.017	17.209	0.052	0.052	0.000	0.000	0.000	0.000
61	B	127	ASP	-1	-0.819	-0.908	19.710	0.172	0.172	0.000	0.000	0.000	0.000
62	B	128	ASP	-1	-0.772	-0.836	22.737	0.148	0.148	0.000	0.000	0.000	0.000
63	B	129	SER	0	0.023	0.005	23.244	0.009	0.009	0.000	0.000	0.000	0.000
64	B	130	ASN	0	-0.004	-0.002	24.689	0.001	0.001	0.000	0.000	0.000	0.000
65	B	131	ILE	0	-0.029	0.005	18.548	0.008	0.008	0.000	0.000	0.000	0.000
66	B	132	VAL	0	0.031	0.014	21.964	-0.012	-0.012	0.000	0.000	0.000	0.000
67	B	133	VAL	0	-0.019	-0.018	18.596	0.014	0.014	0.000	0.000	0.000	0.000
68	B	134	TYR	0	-0.006	-0.014	21.656	-0.021	-0.021	0.000	0.000	0.000	0.000
69	B	135	GLY	0	0.058	0.013	21.258	0.005	0.005	0.000	0.000	0.000	0.000
70	B	136	HIS	0	-0.022	-0.006	22.748	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	137	ASN	0	0.008	-0.001	24.679	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	138	MET	0	-0.030	0.011	27.345	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	139	ARG	1	0.955	0.976	29.525	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	140	ASN	0	0.004	-0.001	25.679	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	141	ASP	-1	-0.770	-0.870	25.603	-0.021	-0.021	0.000	0.000	0.000	0.000
76	B	142	THR	0	0.022	0.040	22.202	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	143	MET	0	-0.022	-0.015	17.391	0.014	0.014	0.000	0.000	0.000	0.000
78	B	144	PHE	0	0.057	0.018	18.814	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	145	ALA	0	0.019	0.021	22.938	0.002	0.002	0.000	0.000	0.000	0.000
80	B	146	GLN	0	-0.028	-0.017	23.428	0.000	0.000	0.000	0.000	0.000	0.000
81	B	147	ILE	0	0.019	0.018	22.495	0.000	0.000	0.000	0.000	0.000	0.000
82	B	148	LYS	1	0.788	0.874	26.045	0.005	0.005	0.000	0.000	0.000	0.000
83	B	149	HIS	0	0.013	0.004	26.369	0.002	0.002	0.000	0.000	0.000	0.000
84	B	150	PHE	0	-0.001	0.003	24.226	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	151	LYS	1	0.834	0.905	29.957	-0.015	-0.015	0.000	0.000	0.000	0.000
86	B	152	ASN	0	-0.024	-0.005	32.798	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	153	GLU	-1	-0.840	-0.914	33.349	0.014	0.014	0.000	0.000	0.000	0.000
88	B	154	ASN	0	-0.034	-0.025	34.520	0.001	0.001	0.000	0.000	0.000	0.000
89	B	155	PHE	0	-0.006	0.000	25.617	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	156	PHE	0	0.020	0.014	29.586	0.002	0.002	0.000	0.000	0.000	0.000
91	B	157	ASN	0	-0.020	-0.015	30.383	0.005	0.005	0.000	0.000	0.000	0.000
92	B	158	ALA	0	-0.036	-0.009	30.027	0.001	0.001	0.000	0.000	0.000	0.000
93	B	159	ASN	0	-0.070	-0.044	25.324	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	160	LYS	1	0.868	0.913	25.406	-0.027	-0.027	0.000	0.000	0.000	0.000
95	B	161	TYR	0	-0.024	-0.018	20.863	0.005	0.005	0.000	0.000	0.000	0.000
96	B	162	VAL	0	0.012	0.014	18.360	-0.007	-0.007	0.000	0.000	0.000	0.000
97	B	163	THR	0	-0.023	-0.020	13.750	0.001	0.001	0.000	0.000	0.000	0.000
98	B	164	LEU	0	-0.003	0.006	13.453	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	165	TYR	0	-0.027	-0.012	4.568	-0.432	-0.324	-0.001	-0.005	-0.102	0.000
100	B	166	ARG	1	0.974	0.977	8.868	-0.416	-0.416	0.000	0.000	0.000	0.000
101	B	167	GLU	-1	-0.878	-0.923	6.779	1.097	1.097	0.000	0.000	0.000	0.000
102	B	168	GLY	0	-0.059	-0.035	5.173	-0.506	-0.506	0.000	0.000	0.000	0.000
103	B	169	LYS	1	0.863	0.932	6.038	-1.010	-1.010	0.000	0.000	0.000	0.000
104	B	170	LYS	1	0.848	0.918	9.551	-0.031	-0.031	0.000	0.000	0.000	0.000
105	B	171	SER	0	-0.001	-0.010	11.907	-0.033	-0.033	0.000	0.000	0.000	0.000
106	B	172	THR	0	-0.029	-0.025	15.173	0.007	0.007	0.000	0.000	0.000	0.000
107	B	173	PHE	0	0.031	0.012	16.995	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	174	GLU	-1	-0.782	-0.859	21.384	0.038	0.038	0.000	0.000	0.000	0.000
109	B	175	ILE	0	-0.038	-0.022	23.999	0.004	0.004	0.000	0.000	0.000	0.000
110	B	176	PHE	0	-0.009	-0.012	26.639	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	177	SER	0	-0.007	-0.016	29.593	-0.006	-0.006	0.000	0.000	0.000	0.000
112	B	178	VAL	0	0.002	-0.004	29.827	0.005	0.005	0.000	0.000	0.000	0.000
113	B	179	TYR	0	-0.008	-0.010	31.696	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	180	GLN	0	-0.014	-0.028	32.831	0.000	0.000	0.000	0.000	0.000	0.000
115	B	181	GLH	0	0.002	-0.014	35.148	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	182	ASN	0	0.007	-0.002	36.090	0.001	0.001	0.000	0.000	0.000	0.000
117	B	183	ALA	0	0.002	-0.001	34.436	0.003	0.003	0.000	0.000	0.000	0.000
118	B	184	LYS	1	0.838	0.881	35.339	-0.043	-0.043	0.000	0.000	0.000	0.000
119	B	185	ASP	-1	-0.894	-0.929	37.850	0.041	0.041	0.000	0.000	0.000	0.000
120	B	186	LEU	0	0.055	0.030	31.065	0.003	0.003	0.000	0.000	0.000	0.000
121	B	187	GLU	-1	-0.852	-0.913	33.006	0.056	0.056	0.000	0.000	0.000	0.000
122	B	188	SER	0	-0.050	-0.012	34.355	0.003	0.003	0.000	0.000	0.000	0.000
123	B	189	GLU	-1	-0.771	-0.846	35.117	0.051	0.051	0.000	0.000	0.000	0.000
124	B	190	ILE	0	-0.024	-0.009	28.626	0.004	0.004	0.000	0.000	0.000	0.000
125	B	191	LYS	1	0.870	0.930	30.539	-0.067	-0.067	0.000	0.000	0.000	0.000
126	B	192	THR	0	0.014	0.017	25.142	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	193	LYS	1	0.767	0.858	25.506	-0.137	-0.137	0.000	0.000	0.000	0.000
128	B	194	PHE	0	0.047	0.011	29.036	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	195	SER	0	-0.086	-0.046	31.470	0.006	0.006	0.000	0.000	0.000	0.000
130	B	196	ASN	0	-0.011	-0.019	35.060	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	197	LYS	1	0.897	0.949	33.291	-0.065	-0.065	0.000	0.000	0.000	0.000
132	B	198	GLU	-1	-0.860	-0.942	35.329	0.059	0.059	0.000	0.000	0.000	0.000
133	B	199	ASP	-1	-0.812	-0.893	36.244	0.059	0.059	0.000	0.000	0.000	0.000
134	B	200	TYR	0	-0.079	-0.052	27.698	0.001	0.001	0.000	0.000	0.000	0.000
135	B	201	GLU	-1	-0.781	-0.885	33.855	0.055	0.055	0.000	0.000	0.000	0.000
136	B	202	LYS	1	0.760	0.876	35.870	-0.057	-0.057	0.000	0.000	0.000	0.000
137	B	203	TYR	0	0.055	0.027	29.693	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	204	LEU	0	-0.006	-0.006	29.512	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	205	LYS	1	0.858	0.922	33.197	-0.050	-0.050	0.000	0.000	0.000	0.000
140	B	206	GLU	-1	-0.805	-0.893	36.536	0.050	0.050	0.000	0.000	0.000	0.000
141	B	207	GLN	0	0.045	0.039	31.586	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	208	GLU	-1	-0.829	-0.890	33.988	0.043	0.043	0.000	0.000	0.000	0.000
143	B	209	SER	0	-0.097	-0.052	34.894	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	210	LYS	1	0.823	0.892	35.635	-0.048	-0.048	0.000	0.000	0.000	0.000
145	B	211	SER	0	-0.061	-0.031	34.523	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	212	LEU	0	-0.051	-0.029	34.883	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	213	PHE	0	0.004	0.002	33.958	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	214	LYS	1	0.853	0.940	35.076	-0.034	-0.034	0.000	0.000	0.000	0.000
149	B	215	ARG	1	0.824	0.915	28.815	-0.039	-0.039	0.000	0.000	0.000	0.000
150	B	216	ASP	-1	-0.882	-0.947	33.598	0.027	0.027	0.000	0.000	0.000	0.000
151	B	217	GLY	0	-0.028	-0.027	33.271	0.001	0.001	0.000	0.000	0.000	0.000
152	B	218	ILE	0	-0.050	-0.021	29.146	0.001	0.001	0.000	0.000	0.000	0.000
153	B	219	ASP	-1	-0.907	-0.965	30.258	0.056	0.056	0.000	0.000	0.000	0.000
154	B	220	LEU	0	-0.026	0.004	30.323	0.005	0.005	0.000	0.000	0.000	0.000
155	B	221	ASN	0	0.044	0.023	30.946	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	222	SER	0	0.015	-0.006	31.087	0.007	0.007	0.000	0.000	0.000	0.000
157	B	223	ASN	0	-0.071	-0.038	30.007	0.003	0.003	0.000	0.000	0.000	0.000
158	B	224	ASP	-1	-0.757	-0.845	26.944	0.086	0.086	0.000	0.000	0.000	0.000
159	B	225	ARG	1	0.827	0.938	17.955	-0.227	-0.227	0.000	0.000	0.000	0.000
160	B	226	ILE	0	-0.014	-0.007	24.160	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	227	LEU	0	-0.018	-0.001	19.104	0.018	0.018	0.000	0.000	0.000	0.000
162	B	228	THR	0	-0.008	-0.013	22.848	-0.018	-0.018	0.000	0.000	0.000	0.000
163	B	229	LEU	0	-0.011	-0.003	20.431	0.009	0.009	0.000	0.000	0.000	0.000
164	B	230	ILE	0	0.032	0.014	24.059	-0.012	-0.012	0.000	0.000	0.000	0.000
165	B	231	THR	0	0.012	-0.024	25.330	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	232	CYS	0	-0.064	-0.015	27.269	0.002	0.002	0.000	0.000	0.000	0.000
167	B	233	GLY	0	0.049	0.027	30.409	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	234	TYR	0	-0.095	-0.091	31.231	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	235	ASP	-1	-0.796	-0.866	36.374	0.014	0.014	0.000	0.000	0.000	0.000
170	B	236	PHE	0	0.024	0.012	38.064	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	237	VAL	0	0.021	0.002	38.773	0.001	0.001	0.000	0.000	0.000	0.000
172	B	238	ASN	0	-0.025	-0.021	36.591	0.000	0.000	0.000	0.000	0.000	0.000
173	B	239	ALA	0	0.016	0.035	36.099	0.003	0.003	0.000	0.000	0.000	0.000
174	B	240	ARG	1	0.888	0.925	27.987	-0.050	-0.050	0.000	0.000	0.000	0.000
175	B	241	ILE	0	-0.024	-0.007	29.627	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	242	VAL	0	-0.005	0.003	28.663	0.005	0.005	0.000	0.000	0.000	0.000
177	B	243	VAL	0	0.014	0.008	25.389	-0.006	-0.006	0.000	0.000	0.000	0.000
178	B	244	VAL	0	-0.009	-0.001	26.309	0.010	0.010	0.000	0.000	0.000	0.000
179	B	245	ALA	0	0.038	0.020	23.316	-0.008	-0.008	0.000	0.000	0.000	0.000
180	B	246	LYS	1	0.799	0.897	24.704	-0.065	-0.065	0.000	0.000	0.000	0.000
181	B	247	GLU	-1	-0.855	-0.922	17.924	0.231	0.231	0.000	0.000	0.000	0.000
182	B	248	ILE	0	-0.013	-0.010	21.207	-0.013	-0.013	0.000	0.000	0.000	0.000
183	B	249	ASP	-1	-0.876	-0.914	18.054	0.114	0.114	0.000	0.000	0.000	0.000

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