FMO DATABASE

FMODB ID: JRQ99

Calculation Name: 4EMT-B-Xray549

Preferred Name:

Target Type:

Ligand Name: 9,9'-[(2r,3r,3as,5s,7ar,9r,10r,10as,12s,14ar)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2h,7h-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6h-purin-6-one) | calcium ion

Ligand 3-letter code: C2E | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4EMT

Chain ID: B

ChEMBL ID:

UniProt ID: Q86WV6

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2007973.543267
FMO2-HF: Nuclear repulsion	1934054.277841
FMO2-HF: Total energy	-73919.265425
FMO2-MP2: Total energy	-74134.652806

3D Structure Molmil

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:154:SER)

Summations of interaction energy for fragment #1(B:154: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.
-109.73	-102.879	7.698	-5.865	-8.683	-0.059

Interaction energy analysis for fragmet #1(B:154:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.912

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	156	ALA	0	0.037	0.025	2.778	7.115	8.917	0.162	-0.757	-1.207	-0.002
4	B	157	HIS	0	0.035	0.007	2.596	-6.991	-4.972	2.392	-1.666	-2.746	-0.022
5	B	158	GLY	0	0.036	0.024	5.100	6.778	6.830	-0.001	-0.004	-0.046	0.000
134	B	287	GLN	0	-0.028	-0.034	2.415	-22.287	-19.571	2.855	-2.571	-3.000	-0.029
137	B	290	LEU	0	-0.024	-0.007	2.193	-3.263	-3.001	2.290	-0.867	-1.684	-0.006
6	B	159	LEU	0	-0.009	0.012	6.857	5.073	5.073	0.000	0.000	0.000	0.000
7	B	160	ALA	0	0.043	0.025	8.003	3.446	3.446	0.000	0.000	0.000	0.000
8	B	161	TRP	0	0.040	0.013	8.372	3.753	3.753	0.000	0.000	0.000	0.000
9	B	162	SER	0	-0.065	-0.048	11.094	2.925	2.925	0.000	0.000	0.000	0.000
10	B	163	TYR	0	0.049	0.018	12.637	1.916	1.916	0.000	0.000	0.000	0.000
11	B	164	TYR	0	0.072	0.031	13.753	1.461	1.461	0.000	0.000	0.000	0.000
12	B	165	ILE	0	-0.030	-0.025	14.932	1.510	1.510	0.000	0.000	0.000	0.000
13	B	166	GLY	0	0.005	0.000	16.642	1.191	1.191	0.000	0.000	0.000	0.000
14	B	167	TYR	0	-0.090	-0.062	18.239	0.991	0.991	0.000	0.000	0.000	0.000
15	B	168	LEU	0	0.048	0.026	16.559	0.809	0.809	0.000	0.000	0.000	0.000
16	B	169	ARG	1	0.871	0.932	18.904	16.100	16.100	0.000	0.000	0.000	0.000
17	B	170	LEU	0	-0.071	-0.026	21.011	0.601	0.601	0.000	0.000	0.000	0.000
18	B	171	ILE	0	0.004	-0.001	22.418	0.616	0.616	0.000	0.000	0.000	0.000
19	B	172	LEU	0	-0.029	-0.012	20.658	0.562	0.562	0.000	0.000	0.000	0.000
20	B	173	PRO	0	-0.023	-0.013	24.265	0.466	0.466	0.000	0.000	0.000	0.000
21	B	174	GLU	-1	-0.824	-0.904	27.450	-9.988	-9.988	0.000	0.000	0.000	0.000
22	B	175	LEU	0	-0.005	0.007	26.209	0.456	0.456	0.000	0.000	0.000	0.000
23	B	176	GLN	0	0.020	0.019	29.301	0.715	0.715	0.000	0.000	0.000	0.000
24	B	177	ALA	0	0.018	0.004	31.646	0.364	0.364	0.000	0.000	0.000	0.000
25	B	178	ARG	1	0.828	0.923	28.086	10.913	10.913	0.000	0.000	0.000	0.000
26	B	179	ILE	0	0.024	0.010	29.588	0.293	0.293	0.000	0.000	0.000	0.000
27	B	180	ARG	1	0.884	0.945	33.987	9.001	9.001	0.000	0.000	0.000	0.000
28	B	181	THR	0	-0.004	-0.014	37.020	0.318	0.318	0.000	0.000	0.000	0.000
29	B	182	TYR	0	-0.054	-0.069	36.154	0.223	0.223	0.000	0.000	0.000	0.000
30	B	183	ASN	0	-0.011	-0.019	36.236	0.269	0.269	0.000	0.000	0.000	0.000
31	B	184	GLN	0	-0.063	-0.020	39.687	0.056	0.056	0.000	0.000	0.000	0.000
32	B	185	HIS	0	0.010	0.015	41.777	0.248	0.248	0.000	0.000	0.000	0.000
33	B	186	TYR	0	0.011	0.018	40.025	0.083	0.083	0.000	0.000	0.000	0.000
34	B	187	ASN	0	-0.015	-0.007	42.261	-0.160	-0.160	0.000	0.000	0.000	0.000
35	B	188	ASN	0	0.019	0.002	42.587	0.141	0.141	0.000	0.000	0.000	0.000
36	B	189	LEU	0	-0.009	0.002	44.985	-0.079	-0.079	0.000	0.000	0.000	0.000
37	B	190	LEU	0	0.035	0.019	45.794	0.042	0.042	0.000	0.000	0.000	0.000
38	B	191	ARG	1	0.820	0.908	38.669	7.839	7.839	0.000	0.000	0.000	0.000
39	B	192	GLY	0	0.039	0.026	39.247	0.067	0.067	0.000	0.000	0.000	0.000
40	B	193	ALA	0	0.000	0.001	38.667	-0.083	-0.083	0.000	0.000	0.000	0.000
41	B	194	VAL	0	-0.025	-0.013	32.610	-0.126	-0.126	0.000	0.000	0.000	0.000
42	B	195	SER	0	0.030	0.001	31.481	0.101	0.101	0.000	0.000	0.000	0.000
43	B	196	GLN	0	-0.040	-0.038	31.001	-0.462	-0.462	0.000	0.000	0.000	0.000
44	B	197	ARG	1	0.805	0.910	25.756	10.875	10.875	0.000	0.000	0.000	0.000
45	B	198	LEU	0	-0.037	-0.008	22.026	0.284	0.284	0.000	0.000	0.000	0.000
46	B	199	TYR	0	0.007	0.001	23.163	-0.530	-0.530	0.000	0.000	0.000	0.000
47	B	200	ILE	0	-0.012	-0.012	17.256	0.044	0.044	0.000	0.000	0.000	0.000
48	B	201	LEU	0	0.028	0.010	18.958	-0.425	-0.425	0.000	0.000	0.000	0.000
49	B	202	LEU	0	-0.023	-0.036	13.143	-0.887	-0.887	0.000	0.000	0.000	0.000
50	B	203	PRO	0	0.046	0.044	15.908	-0.270	-0.270	0.000	0.000	0.000	0.000
51	B	204	LEU	0	0.015	-0.013	11.787	-1.365	-1.365	0.000	0.000	0.000	0.000
52	B	205	ASP	-1	-0.837	-0.909	12.929	-17.754	-17.754	0.000	0.000	0.000	0.000
53	B	206	CYS	0	-0.118	-0.060	12.029	-1.212	-1.212	0.000	0.000	0.000	0.000
54	B	207	GLY	0	0.052	0.028	14.769	0.190	0.190	0.000	0.000	0.000	0.000
55	B	208	VAL	0	-0.055	-0.028	16.884	0.431	0.431	0.000	0.000	0.000	0.000
56	B	209	PRO	0	-0.027	-0.002	19.633	0.104	0.104	0.000	0.000	0.000	0.000
57	B	210	ASP	-1	-0.908	-0.957	23.413	-12.492	-12.492	0.000	0.000	0.000	0.000
58	B	211	ASN	0	-0.034	-0.006	25.464	0.190	0.190	0.000	0.000	0.000	0.000
59	B	212	LEU	0	0.039	0.017	24.551	0.041	0.041	0.000	0.000	0.000	0.000
60	B	213	SER	0	-0.034	-0.031	26.898	0.142	0.142	0.000	0.000	0.000	0.000
61	B	214	MET	0	-0.057	-0.038	29.111	0.380	0.380	0.000	0.000	0.000	0.000
62	B	215	ALA	0	0.001	0.013	25.592	-0.033	-0.033	0.000	0.000	0.000	0.000
63	B	216	ASP	-1	-0.687	-0.825	27.539	-9.827	-9.827	0.000	0.000	0.000	0.000
64	B	217	PRO	0	0.011	0.023	30.189	0.024	0.024	0.000	0.000	0.000	0.000
65	B	218	ASN	0	-0.083	-0.046	32.805	0.508	0.508	0.000	0.000	0.000	0.000
66	B	219	ILE	0	-0.007	0.002	27.299	0.065	0.065	0.000	0.000	0.000	0.000
67	B	220	ARG	1	0.897	0.950	31.480	8.072	8.072	0.000	0.000	0.000	0.000
68	B	221	PHE	0	-0.012	-0.014	31.513	-0.052	-0.052	0.000	0.000	0.000	0.000
69	B	222	LEU	0	-0.061	-0.021	33.705	0.289	0.289	0.000	0.000	0.000	0.000
70	B	223	ASP	-1	-0.773	-0.857	34.390	-8.149	-8.149	0.000	0.000	0.000	0.000
71	B	224	LYS	1	0.826	0.901	29.103	10.137	10.137	0.000	0.000	0.000	0.000
72	B	225	LEU	0	-0.006	0.006	29.631	0.260	0.260	0.000	0.000	0.000	0.000
73	B	226	PRO	0	-0.004	0.004	32.643	-0.163	-0.163	0.000	0.000	0.000	0.000
74	B	227	GLN	0	-0.004	0.010	33.787	-0.045	-0.045	0.000	0.000	0.000	0.000
75	B	228	GLN	0	-0.073	-0.031	31.938	-0.306	-0.306	0.000	0.000	0.000	0.000
76	B	229	THR	0	-0.045	-0.032	26.798	-0.119	-0.119	0.000	0.000	0.000	0.000
77	B	230	GLY	0	0.006	0.012	29.274	-0.119	-0.119	0.000	0.000	0.000	0.000
78	B	231	ASP	-1	-0.845	-0.892	25.647	-12.871	-12.871	0.000	0.000	0.000	0.000
79	B	232	HIS	0	0.006	0.004	28.187	0.186	0.186	0.000	0.000	0.000	0.000
80	B	233	ALA	0	-0.015	-0.028	30.450	0.314	0.314	0.000	0.000	0.000	0.000
81	B	234	GLY	0	0.044	0.035	33.809	-0.126	-0.126	0.000	0.000	0.000	0.000
82	B	235	ILE	0	-0.047	-0.035	35.126	0.234	0.234	0.000	0.000	0.000	0.000
83	B	236	LYS	1	0.863	0.916	30.256	9.855	9.855	0.000	0.000	0.000	0.000
84	B	237	ASP	-1	-0.801	-0.881	30.588	-9.685	-9.685	0.000	0.000	0.000	0.000
85	B	238	ARG	1	0.836	0.905	23.095	12.930	12.930	0.000	0.000	0.000	0.000
86	B	239	VAL	0	0.029	0.007	29.942	0.100	0.100	0.000	0.000	0.000	0.000
87	B	240	TYR	0	0.048	0.021	24.103	-0.587	-0.587	0.000	0.000	0.000	0.000
88	B	241	SER	0	0.000	0.002	26.962	0.484	0.484	0.000	0.000	0.000	0.000
89	B	242	ASN	0	0.026	-0.002	24.873	0.029	0.029	0.000	0.000	0.000	0.000
90	B	243	SER	0	-0.011	-0.011	27.617	0.501	0.501	0.000	0.000	0.000	0.000
91	B	244	ILE	0	0.013	0.019	28.943	-0.287	-0.287	0.000	0.000	0.000	0.000
92	B	245	TYR	0	0.028	0.004	28.002	0.042	0.042	0.000	0.000	0.000	0.000
93	B	246	GLU	-1	-0.858	-0.921	32.288	-7.922	-7.922	0.000	0.000	0.000	0.000
94	B	247	LEU	0	0.007	0.004	29.702	-0.181	-0.181	0.000	0.000	0.000	0.000
95	B	248	LEU	0	-0.061	-0.034	33.642	0.276	0.276	0.000	0.000	0.000	0.000
96	B	249	GLU	-1	-0.732	-0.828	34.800	-8.884	-8.884	0.000	0.000	0.000	0.000
97	B	250	ASN	0	-0.051	-0.033	37.028	0.232	0.232	0.000	0.000	0.000	0.000
98	B	251	GLY	0	0.036	0.030	39.305	0.210	0.210	0.000	0.000	0.000	0.000
99	B	252	GLN	0	0.004	0.009	40.579	0.151	0.151	0.000	0.000	0.000	0.000
100	B	253	ARG	1	0.798	0.865	37.735	7.495	7.495	0.000	0.000	0.000	0.000
101	B	254	ALA	0	0.000	0.008	35.679	0.137	0.137	0.000	0.000	0.000	0.000
102	B	255	GLY	0	0.087	0.049	33.927	-0.102	-0.102	0.000	0.000	0.000	0.000
103	B	256	THR	0	-0.057	-0.040	33.795	0.204	0.204	0.000	0.000	0.000	0.000
104	B	257	CYS	0	-0.020	0.029	28.282	0.028	0.028	0.000	0.000	0.000	0.000
105	B	258	VAL	0	0.039	0.019	27.127	0.127	0.127	0.000	0.000	0.000	0.000
106	B	259	LEU	0	0.002	0.003	24.252	-0.277	-0.277	0.000	0.000	0.000	0.000
107	B	260	GLU	-1	-0.775	-0.861	21.418	-13.175	-13.175	0.000	0.000	0.000	0.000
108	B	261	TYR	0	0.079	0.035	18.696	-0.258	-0.258	0.000	0.000	0.000	0.000
109	B	262	ALA	0	0.007	0.008	14.302	-0.104	-0.104	0.000	0.000	0.000	0.000
110	B	263	THR	0	0.044	0.014	15.154	-1.156	-1.156	0.000	0.000	0.000	0.000
111	B	264	PRO	0	-0.021	-0.008	11.136	-0.403	-0.403	0.000	0.000	0.000	0.000
112	B	265	LEU	0	0.039	0.019	10.862	-1.881	-1.881	0.000	0.000	0.000	0.000
113	B	266	GLN	0	0.058	0.023	12.775	-0.361	-0.361	0.000	0.000	0.000	0.000
114	B	267	THR	0	-0.037	-0.006	10.822	0.387	0.387	0.000	0.000	0.000	0.000
115	B	268	LEU	0	0.009	-0.002	6.762	-1.012	-1.012	0.000	0.000	0.000	0.000
116	B	269	PHE	0	0.011	0.003	10.599	0.061	0.061	0.000	0.000	0.000	0.000
117	B	270	ALA	0	0.029	0.025	14.047	0.446	0.446	0.000	0.000	0.000	0.000
118	B	271	MET	0	-0.025	-0.023	6.482	-0.220	-0.220	0.000	0.000	0.000	0.000
119	B	272	SER	0	-0.050	-0.005	11.943	0.673	0.673	0.000	0.000	0.000	0.000
120	B	273	GLN	0	-0.058	-0.030	13.193	2.024	2.024	0.000	0.000	0.000	0.000
121	B	274	TYR	0	-0.031	-0.012	13.992	0.854	0.854	0.000	0.000	0.000	0.000
122	B	275	SER	0	0.032	0.005	14.607	-1.230	-1.230	0.000	0.000	0.000	0.000
123	B	276	GLN	0	-0.009	-0.005	15.443	-0.746	-0.746	0.000	0.000	0.000	0.000
124	B	277	ALA	0	-0.017	0.001	10.580	-0.634	-0.634	0.000	0.000	0.000	0.000
125	B	278	GLY	0	-0.042	-0.013	10.377	-2.167	-2.167	0.000	0.000	0.000	0.000
126	B	279	PHE	0	-0.047	-0.014	5.526	-1.658	-1.658	0.000	0.000	0.000	0.000
127	B	280	SER	0	0.004	-0.030	10.322	2.258	2.258	0.000	0.000	0.000	0.000
128	B	281	ARG	1	0.951	0.956	11.232	15.073	15.073	0.000	0.000	0.000	0.000
129	B	282	GLU	-1	-0.855	-0.930	12.345	-19.486	-19.486	0.000	0.000	0.000	0.000
130	B	283	ASP	-1	-0.813	-0.878	7.114	-30.754	-30.754	0.000	0.000	0.000	0.000
131	B	284	ARG	1	0.808	0.882	7.519	16.615	16.615	0.000	0.000	0.000	0.000
132	B	285	LEU	0	0.025	0.026	9.090	-1.013	-1.013	0.000	0.000	0.000	0.000
133	B	286	GLU	-1	-0.861	-0.925	6.654	-28.418	-28.418	0.000	0.000	0.000	0.000
135	B	288	ALA	0	0.064	0.035	5.459	-0.717	-0.717	0.000	0.000	0.000	0.000
136	B	289	LYS	1	0.916	0.955	8.581	23.934	23.934	0.000	0.000	0.000	0.000
138	B	291	PHE	0	-0.035	-0.003	6.144	-0.788	-0.788	0.000	0.000	0.000	0.000
139	B	292	CYS	0	-0.018	0.000	7.398	2.072	2.072	0.000	0.000	0.000	0.000
140	B	293	ARG	1	0.881	0.919	8.741	25.184	25.184	0.000	0.000	0.000	0.000
141	B	294	THR	0	-0.050	-0.043	6.378	-1.349	-1.349	0.000	0.000	0.000	0.000
142	B	295	LEU	0	-0.010	-0.010	8.838	1.458	1.458	0.000	0.000	0.000	0.000
143	B	296	GLU	-1	-0.938	-0.967	11.895	-17.796	-17.796	0.000	0.000	0.000	0.000
144	B	297	ASP	-1	-0.827	-0.890	11.293	-22.898	-22.898	0.000	0.000	0.000	0.000
145	B	298	ILE	0	-0.059	-0.033	10.227	0.914	0.914	0.000	0.000	0.000	0.000
146	B	299	LEU	0	-0.026	-0.024	13.988	1.363	1.363	0.000	0.000	0.000	0.000
147	B	300	ALA	0	-0.025	0.001	16.612	1.081	1.081	0.000	0.000	0.000	0.000
148	B	301	ASP	-1	-0.929	-0.958	16.779	-16.480	-16.480	0.000	0.000	0.000	0.000
149	B	302	ALA	0	-0.075	-0.020	18.982	0.577	0.577	0.000	0.000	0.000	0.000
150	B	303	PRO	0	0.043	0.017	20.474	0.177	0.177	0.000	0.000	0.000	0.000
151	B	304	GLU	-1	-0.841	-0.921	22.836	-13.186	-13.186	0.000	0.000	0.000	0.000
152	B	305	SER	0	-0.013	-0.027	20.552	0.165	0.165	0.000	0.000	0.000	0.000
153	B	306	GLN	0	0.030	0.019	20.375	-0.236	-0.236	0.000	0.000	0.000	0.000
154	B	307	ASN	0	-0.013	-0.003	21.795	0.185	0.185	0.000	0.000	0.000	0.000
155	B	308	ASN	0	-0.020	-0.019	24.639	0.879	0.879	0.000	0.000	0.000	0.000
156	B	309	CYS	0	-0.058	-0.027	20.583	-0.134	-0.134	0.000	0.000	0.000	0.000
157	B	310	ARG	1	0.824	0.886	21.746	12.368	12.368	0.000	0.000	0.000	0.000
158	B	311	LEU	0	0.005	0.011	14.984	-0.054	-0.054	0.000	0.000	0.000	0.000
159	B	312	ILE	0	0.023	0.020	18.851	0.380	0.380	0.000	0.000	0.000	0.000
160	B	313	ALA	0	0.006	0.001	15.161	-0.339	-0.339	0.000	0.000	0.000	0.000
161	B	314	TYR	0	0.013	0.009	17.065	0.492	0.492	0.000	0.000	0.000	0.000
162	B	315	GLN	0	-0.034	-0.027	16.714	-1.610	-1.610	0.000	0.000	0.000	0.000
163	B	316	GLU	-1	-0.876	-0.940	18.413	-13.191	-13.191	0.000	0.000	0.000	0.000
164	B	317	PRO	0	-0.034	-0.007	21.648	-0.274	-0.274	0.000	0.000	0.000	0.000
165	B	318	ALA	0	-0.020	-0.026	24.523	0.052	0.052	0.000	0.000	0.000	0.000
166	B	319	ASP	-1	-0.852	-0.889	25.966	-9.364	-9.364	0.000	0.000	0.000	0.000
167	B	320	ASP	-1	-0.886	-0.930	27.327	-10.308	-10.308	0.000	0.000	0.000	0.000
168	B	321	SER	0	-0.070	-0.061	28.444	0.158	0.158	0.000	0.000	0.000	0.000
169	B	322	SER	0	-0.097	-0.057	28.963	0.105	0.105	0.000	0.000	0.000	0.000
170	B	323	PHE	0	-0.017	-0.019	23.087	-0.191	-0.191	0.000	0.000	0.000	0.000
171	B	324	SER	0	-0.007	-0.014	27.839	0.321	0.321	0.000	0.000	0.000	0.000
172	B	325	LEU	0	0.039	0.026	22.793	-0.127	-0.127	0.000	0.000	0.000	0.000
173	B	326	SER	0	-0.065	-0.065	26.501	-0.095	-0.095	0.000	0.000	0.000	0.000
174	B	327	GLN	0	-0.012	-0.021	29.363	0.049	0.049	0.000	0.000	0.000	0.000
175	B	328	GLU	-1	-0.775	-0.866	22.869	-12.582	-12.582	0.000	0.000	0.000	0.000
176	B	329	VAL	0	-0.038	-0.026	25.104	-0.286	-0.286	0.000	0.000	0.000	0.000
177	B	330	LEU	0	-0.025	-0.019	26.598	0.050	0.050	0.000	0.000	0.000	0.000
178	B	331	ARG	1	0.819	0.910	22.607	12.453	12.453	0.000	0.000	0.000	0.000
179	B	332	HIS	0	-0.046	-0.038	22.127	-0.318	-0.318	0.000	0.000	0.000	0.000
180	B	333	LEU	0	-0.065	-0.030	26.286	0.003	0.003	0.000	0.000	0.000	0.000
181	B	334	ARG	1	0.873	0.891	29.236	9.011	9.011	0.000	0.000	0.000	0.000
182	B	335	GLN	0	-0.050	-0.019	24.878	0.102	0.102	0.000	0.000	0.000	0.000
183	B	336	GLU	-1	-0.880	-0.911	27.438	-11.135	-11.135	0.000	0.000	0.000	0.000
184	B	337	GLU	-2	-1.912	-1.938	31.169	-17.424	-17.424	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:154:SER)