FMO DATABASE

FMODB ID: ZV9KN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2182003.026831
FMO2-HF: Nuclear repulsion	2107010.675512
FMO2-HF: Total energy	-74992.351319
FMO2-MP2: Total energy	-75214.415648

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.
-13.094	-10.003	4.422	-3.255	-4.257	0.013

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 : 0.015 / q_NPA : -0.008

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	0.948	0.970	2.735	-4.999	-2.651	0.151	-1.013	-1.486	0.003
4	B	70	ASN	0	0.016	0.009	2.183	-4.700	-4.303	4.251	-2.147	-2.500	0.010
5	B	71	LEU	0	0.071	0.035	3.722	-1.019	-0.673	0.020	-0.095	-0.271	0.000
6	B	72	LYS	1	0.811	0.887	6.153	-1.231	-1.231	0.000	0.000	0.000	0.000
7	B	73	ASN	0	-0.074	-0.036	6.589	-0.167	-0.167	0.000	0.000	0.000	0.000
8	B	74	ILE	0	-0.034	0.002	7.269	-0.179	-0.179	0.000	0.000	0.000	0.000
9	B	75	ASN	0	0.027	-0.010	10.000	-0.062	-0.062	0.000	0.000	0.000	0.000
10	B	76	PRO	0	0.012	0.021	11.288	0.052	0.052	0.000	0.000	0.000	0.000
11	B	77	ASP	-1	-0.796	-0.852	12.773	0.324	0.324	0.000	0.000	0.000	0.000
12	B	78	TYR	0	0.009	0.003	7.753	-0.161	-0.161	0.000	0.000	0.000	0.000
13	B	79	ARG	1	0.779	0.891	11.945	-0.374	-0.374	0.000	0.000	0.000	0.000
14	B	80	PHE	0	-0.012	-0.016	10.230	0.121	0.121	0.000	0.000	0.000	0.000
15	B	81	TRP	0	-0.010	-0.008	8.770	-0.140	-0.140	0.000	0.000	0.000	0.000
16	B	82	ILE	0	-0.006	-0.004	11.369	0.040	0.040	0.000	0.000	0.000	0.000
17	B	83	LYS	1	0.853	0.918	13.881	0.014	0.014	0.000	0.000	0.000	0.000
18	B	84	VAL	0	-0.023	-0.011	16.166	0.019	0.019	0.000	0.000	0.000	0.000
19	B	85	GLU	-1	-0.854	-0.915	19.884	-0.028	-0.028	0.000	0.000	0.000	0.000
20	B	86	GLY	0	0.080	0.055	21.377	0.005	0.005	0.000	0.000	0.000	0.000
21	B	87	THR	0	-0.082	-0.050	21.599	0.000	0.000	0.000	0.000	0.000	0.000
22	B	88	ASN	0	-0.067	-0.052	20.081	0.002	0.002	0.000	0.000	0.000	0.000
23	B	89	ILE	0	-0.012	-0.005	18.090	-0.009	-0.009	0.000	0.000	0.000	0.000
24	B	90	ASP	-1	-0.779	-0.888	13.311	-0.069	-0.069	0.000	0.000	0.000	0.000
25	B	91	PHE	0	-0.030	0.001	13.636	-0.047	-0.047	0.000	0.000	0.000	0.000
26	B	92	PRO	0	-0.012	0.011	10.501	0.059	0.059	0.000	0.000	0.000	0.000
27	B	93	VAL	0	-0.004	0.000	12.298	-0.026	-0.026	0.000	0.000	0.000	0.000
28	B	94	VAL	0	-0.023	-0.020	13.573	0.074	0.074	0.000	0.000	0.000	0.000
29	B	95	GLN	0	-0.018	-0.006	15.580	0.013	0.013	0.000	0.000	0.000	0.000
30	B	96	GLY	0	0.027	0.012	18.312	0.018	0.018	0.000	0.000	0.000	0.000
31	B	97	LYS	1	0.904	0.935	21.023	-0.217	-0.217	0.000	0.000	0.000	0.000
32	B	98	ASP	-1	-0.775	-0.874	24.000	0.123	0.123	0.000	0.000	0.000	0.000
33	B	99	ASN	0	-0.004	-0.021	24.362	0.019	0.019	0.000	0.000	0.000	0.000
34	B	100	ASP	-1	-0.817	-0.924	26.286	0.071	0.071	0.000	0.000	0.000	0.000
35	B	101	PHE	0	-0.030	-0.008	20.120	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	102	TYR	0	-0.020	-0.052	17.269	-0.009	-0.009	0.000	0.000	0.000	0.000
37	B	103	LEU	0	-0.016	0.019	22.043	-0.011	-0.011	0.000	0.000	0.000	0.000
38	B	104	HIS	0	-0.018	0.002	24.509	-0.016	-0.016	0.000	0.000	0.000	0.000
39	B	105	HIS	1	0.788	0.882	20.856	-0.102	-0.102	0.000	0.000	0.000	0.000
40	B	106	ASN	0	0.021	0.008	18.007	0.021	0.021	0.000	0.000	0.000	0.000
41	B	107	PHE	0	0.060	0.017	9.654	0.008	0.008	0.000	0.000	0.000	0.000
42	B	108	ASN	0	-0.019	-0.018	13.735	0.042	0.042	0.000	0.000	0.000	0.000
43	B	109	LYS	1	0.810	0.913	15.483	-0.264	-0.264	0.000	0.000	0.000	0.000
44	B	110	GLU	-1	-0.822	-0.878	18.525	0.025	0.025	0.000	0.000	0.000	0.000
45	B	111	LYS	1	0.941	0.958	21.076	-0.058	-0.058	0.000	0.000	0.000	0.000
46	B	112	SER	0	0.000	-0.011	21.731	-0.010	-0.010	0.000	0.000	0.000	0.000
47	B	113	PHE	0	0.014	0.013	24.032	0.007	0.007	0.000	0.000	0.000	0.000
48	B	114	SER	0	0.015	-0.004	22.968	0.000	0.000	0.000	0.000	0.000	0.000
49	B	115	GLY	0	-0.045	0.001	22.279	0.002	0.002	0.000	0.000	0.000	0.000
50	B	116	SER	0	-0.044	-0.049	17.297	-0.014	-0.014	0.000	0.000	0.000	0.000
51	B	117	ILE	0	-0.016	0.003	17.239	0.001	0.001	0.000	0.000	0.000	0.000
52	B	118	PHE	0	-0.029	-0.012	17.578	0.023	0.023	0.000	0.000	0.000	0.000
53	B	119	VAL	0	-0.026	-0.008	17.874	-0.012	-0.012	0.000	0.000	0.000	0.000
54	B	120	ASP	-1	-0.781	-0.879	20.310	0.135	0.135	0.000	0.000	0.000	0.000
55	B	121	SER	0	-0.022	-0.011	22.631	0.017	0.017	0.000	0.000	0.000	0.000
56	B	122	GLU	-1	-0.860	-0.915	23.680	0.153	0.153	0.000	0.000	0.000	0.000
57	B	123	ASN	0	-0.124	-0.071	21.320	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	124	ASN	0	-0.020	-0.007	21.435	0.048	0.048	0.000	0.000	0.000	0.000
59	B	125	LEU	0	0.033	-0.005	15.653	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	126	ASN	0	-0.067	-0.035	17.384	0.029	0.029	0.000	0.000	0.000	0.000
61	B	127	ASP	-1	-0.858	-0.923	19.875	0.177	0.177	0.000	0.000	0.000	0.000
62	B	128	ASP	-1	-0.776	-0.841	23.044	0.151	0.151	0.000	0.000	0.000	0.000
63	B	129	SER	0	0.007	-0.003	23.580	0.007	0.007	0.000	0.000	0.000	0.000
64	B	130	ASN	0	-0.002	0.007	25.118	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	131	ILE	0	-0.035	-0.005	18.920	0.010	0.010	0.000	0.000	0.000	0.000
66	B	132	VAL	0	0.040	0.019	22.391	-0.010	-0.010	0.000	0.000	0.000	0.000
67	B	133	VAL	0	-0.034	-0.025	19.079	0.016	0.016	0.000	0.000	0.000	0.000
68	B	134	TYR	0	-0.010	-0.019	22.116	-0.024	-0.024	0.000	0.000	0.000	0.000
69	B	135	GLY	0	0.050	0.002	21.983	0.007	0.007	0.000	0.000	0.000	0.000
70	B	136	HIS	0	-0.002	0.009	23.386	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	137	ASN	0	0.015	0.005	25.266	-0.010	-0.010	0.000	0.000	0.000	0.000
72	B	138	MET	0	-0.040	-0.009	27.688	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	139	ARG	1	0.942	0.966	29.504	-0.013	-0.013	0.000	0.000	0.000	0.000
74	B	140	ASN	0	-0.013	-0.013	25.880	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	141	ASP	-1	-0.770	-0.859	26.222	-0.023	-0.023	0.000	0.000	0.000	0.000
76	B	142	THR	0	0.030	0.032	22.728	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	143	MET	0	-0.045	-0.019	17.836	0.015	0.015	0.000	0.000	0.000	0.000
78	B	144	PHE	0	0.069	0.030	19.296	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	145	ALA	0	0.000	0.002	23.618	0.001	0.001	0.000	0.000	0.000	0.000
80	B	146	GLN	0	-0.054	-0.045	24.447	0.002	0.002	0.000	0.000	0.000	0.000
81	B	147	ILE	0	0.051	0.041	23.353	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	148	LYS	1	0.856	0.918	26.877	0.003	0.003	0.000	0.000	0.000	0.000
83	B	149	HIS	0	0.018	0.011	27.221	0.002	0.002	0.000	0.000	0.000	0.000
84	B	150	PHE	0	0.020	0.018	24.888	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	151	LYS	1	0.812	0.894	30.631	-0.016	-0.016	0.000	0.000	0.000	0.000
86	B	152	ASN	0	-0.043	-0.024	33.341	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	153	GLU	-1	-0.851	-0.916	33.959	0.008	0.008	0.000	0.000	0.000	0.000
88	B	154	ASN	0	-0.012	-0.016	34.987	0.000	0.000	0.000	0.000	0.000	0.000
89	B	155	PHE	0	-0.004	0.002	26.249	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	156	PHE	0	0.034	0.012	30.294	0.001	0.001	0.000	0.000	0.000	0.000
91	B	157	ASN	0	-0.019	-0.016	30.710	0.004	0.004	0.000	0.000	0.000	0.000
92	B	158	ALA	0	-0.039	-0.010	30.289	0.000	0.000	0.000	0.000	0.000	0.000
93	B	159	ASN	0	-0.070	-0.043	25.821	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	160	LYS	1	0.879	0.914	26.034	-0.011	-0.011	0.000	0.000	0.000	0.000
95	B	161	TYR	0	-0.031	-0.008	21.209	0.005	0.005	0.000	0.000	0.000	0.000
96	B	162	VAL	0	-0.005	0.002	18.825	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	163	THR	0	-0.024	-0.022	13.941	0.004	0.004	0.000	0.000	0.000	0.000
98	B	164	LEU	0	-0.006	0.001	13.960	0.001	0.001	0.000	0.000	0.000	0.000
99	B	165	TYR	0	-0.025	-0.007	4.928	-0.365	-0.365	0.000	0.000	0.000	0.000
100	B	166	ARG	1	0.988	0.982	9.402	-0.370	-0.370	0.000	0.000	0.000	0.000
101	B	167	GLU	-1	-0.883	-0.923	7.190	1.187	1.187	0.000	0.000	0.000	0.000
102	B	168	GLY	0	-0.030	-0.019	5.621	-0.408	-0.408	0.000	0.000	0.000	0.000
103	B	169	LYS	1	0.861	0.930	6.392	-0.844	-0.844	0.000	0.000	0.000	0.000
104	B	170	LYS	1	0.955	0.987	10.036	-0.023	-0.023	0.000	0.000	0.000	0.000
105	B	171	SER	0	0.002	-0.011	12.302	-0.035	-0.035	0.000	0.000	0.000	0.000
106	B	172	THR	0	-0.043	-0.024	15.624	0.002	0.002	0.000	0.000	0.000	0.000
107	B	173	PHE	0	0.023	0.010	17.277	0.001	0.001	0.000	0.000	0.000	0.000
108	B	174	GLU	-1	-0.762	-0.877	21.621	0.022	0.022	0.000	0.000	0.000	0.000
109	B	175	ILE	0	-0.055	-0.021	24.723	0.004	0.004	0.000	0.000	0.000	0.000
110	B	176	PHE	0	-0.015	-0.008	27.114	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	177	SER	0	-0.003	-0.009	29.933	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	178	VAL	0	0.000	0.006	30.212	0.005	0.005	0.000	0.000	0.000	0.000
113	B	179	TYR	0	0.003	-0.003	32.353	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	180	GLN	0	-0.019	-0.031	33.406	0.001	0.001	0.000	0.000	0.000	0.000
115	B	181	GLH	0	-0.006	-0.029	35.765	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	182	ASN	0	0.027	0.017	36.437	0.002	0.002	0.000	0.000	0.000	0.000
117	B	183	ALA	0	0.010	0.009	34.856	0.002	0.002	0.000	0.000	0.000	0.000
118	B	184	LYS	1	0.831	0.886	35.776	-0.052	-0.052	0.000	0.000	0.000	0.000
119	B	185	ASP	-1	-0.899	-0.940	38.330	0.045	0.045	0.000	0.000	0.000	0.000
120	B	186	LEU	0	0.044	0.008	31.639	0.003	0.003	0.000	0.000	0.000	0.000
121	B	187	GLU	-1	-0.841	-0.898	33.451	0.065	0.065	0.000	0.000	0.000	0.000
122	B	188	SER	0	-0.062	-0.007	34.601	0.004	0.004	0.000	0.000	0.000	0.000
123	B	189	GLU	-1	-0.773	-0.855	35.680	0.051	0.051	0.000	0.000	0.000	0.000
124	B	190	ILE	0	-0.028	-0.011	28.977	0.002	0.002	0.000	0.000	0.000	0.000
125	B	191	LYS	1	0.874	0.950	31.081	-0.069	-0.069	0.000	0.000	0.000	0.000
126	B	192	THR	0	0.018	0.017	25.927	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	193	LYS	1	0.805	0.873	25.922	-0.147	-0.147	0.000	0.000	0.000	0.000
128	B	194	PHE	0	0.042	0.001	29.025	-0.009	-0.009	0.000	0.000	0.000	0.000
129	B	195	SER	0	-0.095	-0.045	31.642	0.006	0.006	0.000	0.000	0.000	0.000
130	B	196	ASN	0	-0.010	-0.013	35.028	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	197	LYS	1	1.001	0.992	33.569	-0.061	-0.061	0.000	0.000	0.000	0.000
132	B	198	GLU	-1	-0.896	-0.955	35.544	0.055	0.055	0.000	0.000	0.000	0.000
133	B	199	ASP	-1	-0.837	-0.889	36.561	0.062	0.062	0.000	0.000	0.000	0.000
134	B	200	TYR	0	-0.088	-0.069	27.972	0.001	0.001	0.000	0.000	0.000	0.000
135	B	201	GLU	-1	-0.879	-0.956	34.163	0.050	0.050	0.000	0.000	0.000	0.000
136	B	202	LYS	1	0.809	0.894	35.924	-0.055	-0.055	0.000	0.000	0.000	0.000
137	B	203	TYR	0	0.022	0.025	30.099	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	204	LEU	0	0.008	-0.013	29.968	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	205	LYS	1	0.896	0.959	33.756	-0.046	-0.046	0.000	0.000	0.000	0.000
140	B	206	GLU	-1	-0.804	-0.902	37.060	0.049	0.049	0.000	0.000	0.000	0.000
141	B	207	GLN	0	0.021	0.033	31.907	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	208	GLU	-1	-0.813	-0.906	34.441	0.035	0.035	0.000	0.000	0.000	0.000
143	B	209	SER	0	-0.116	-0.041	35.245	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	210	LYS	1	0.825	0.879	36.167	-0.049	-0.049	0.000	0.000	0.000	0.000
145	B	211	SER	0	-0.051	-0.020	34.765	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	212	LEU	0	-0.066	-0.043	35.798	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	213	PHE	0	-0.012	0.001	34.557	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	214	LYS	1	0.874	0.961	35.505	-0.027	-0.027	0.000	0.000	0.000	0.000
149	B	215	ARG	1	0.820	0.909	29.010	-0.028	-0.028	0.000	0.000	0.000	0.000
150	B	216	ASP	-1	-0.894	-0.957	33.838	0.018	0.018	0.000	0.000	0.000	0.000
151	B	217	GLY	0	-0.034	-0.026	33.804	0.000	0.000	0.000	0.000	0.000	0.000
152	B	218	ILE	0	-0.019	-0.007	29.781	0.000	0.000	0.000	0.000	0.000	0.000
153	B	219	ASP	-1	-0.944	-0.981	30.641	0.044	0.044	0.000	0.000	0.000	0.000
154	B	220	LEU	0	-0.027	0.008	30.418	0.005	0.005	0.000	0.000	0.000	0.000
155	B	221	ASN	0	0.053	0.013	30.797	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	222	SER	0	0.037	0.020	31.180	0.006	0.006	0.000	0.000	0.000	0.000
157	B	223	ASN	0	-0.075	-0.047	29.713	0.006	0.006	0.000	0.000	0.000	0.000
158	B	224	ASP	-1	-0.753	-0.843	27.159	0.075	0.075	0.000	0.000	0.000	0.000
159	B	225	ARG	1	0.862	0.957	18.109	-0.210	-0.210	0.000	0.000	0.000	0.000
160	B	226	ILE	0	-0.007	-0.010	24.247	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	227	LEU	0	-0.024	0.001	19.523	0.017	0.017	0.000	0.000	0.000	0.000
162	B	228	THR	0	0.000	-0.015	23.193	-0.019	-0.019	0.000	0.000	0.000	0.000
163	B	229	LEU	0	-0.024	-0.006	21.028	0.012	0.012	0.000	0.000	0.000	0.000
164	B	230	ILE	0	0.031	0.015	24.793	-0.012	-0.012	0.000	0.000	0.000	0.000
165	B	231	THR	0	0.006	-0.030	26.093	0.001	0.001	0.000	0.000	0.000	0.000
166	B	232	CYS	0	-0.056	-0.005	27.982	0.002	0.002	0.000	0.000	0.000	0.000
167	B	233	GLY	0	0.050	0.022	30.947	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	234	TYR	0	-0.091	-0.086	31.610	0.000	0.000	0.000	0.000	0.000	0.000
169	B	235	ASP	-1	-0.799	-0.865	36.865	0.015	0.015	0.000	0.000	0.000	0.000
170	B	236	PHE	0	0.018	0.011	38.735	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	237	VAL	0	0.010	-0.005	39.123	0.001	0.001	0.000	0.000	0.000	0.000
172	B	238	ASN	0	-0.023	-0.018	36.839	0.001	0.001	0.000	0.000	0.000	0.000
173	B	239	ALA	0	0.023	0.035	36.575	0.003	0.003	0.000	0.000	0.000	0.000
174	B	240	ARG	1	0.915	0.940	28.739	-0.060	-0.060	0.000	0.000	0.000	0.000
175	B	241	ILE	0	-0.028	-0.009	30.280	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	242	VAL	0	0.002	0.003	29.217	0.005	0.005	0.000	0.000	0.000	0.000
177	B	243	VAL	0	0.012	0.002	26.238	-0.006	-0.006	0.000	0.000	0.000	0.000
178	B	244	VAL	0	-0.010	-0.001	26.806	0.011	0.011	0.000	0.000	0.000	0.000
179	B	245	ALA	0	0.020	0.002	23.707	-0.009	-0.009	0.000	0.000	0.000	0.000
180	B	246	LYS	1	0.797	0.898	24.924	-0.050	-0.050	0.000	0.000	0.000	0.000
181	B	247	GLU	-1	-0.894	-0.942	18.389	0.188	0.188	0.000	0.000	0.000	0.000
182	B	248	ILE	0	-0.012	-0.003	21.912	-0.010	-0.010	0.000	0.000	0.000	0.000
183	B	249	ASP	-1	-0.978	-0.984	20.007	0.056	0.056	0.000	0.000	0.000	0.000

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