FMO DATABASE

FMODB ID: 2RJKR

Calculation Name: 3CI4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cob(ii)inamide | adenosine-5'-triphosphate | magnesium ion | potassium ion

Ligand 3-letter code: CBY | ATP | MG | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CI4

Chain ID: A

ChEMBL ID:

UniProt ID: Q50EJ2

Base Structure: X-ray

Registration Date: 2025-10-04

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2054368.055584
FMO2-HF: Nuclear repulsion	1979233.241178
FMO2-HF: Total energy	-75134.814406
FMO2-MP2: Total energy	-75357.48436

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(A:1:VAL)

Summations of interaction energy for fragment #1(A:1:VAL)

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.
-38.539	-36.439	0.02	-0.694	-1.427	-0.002

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / q_NPA : 0.926

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	A	3	ILE	0	0.079	0.039	3.307	1.624	3.618	0.021	-0.686	-1.330	-0.002
4	A	4	TYR	0	0.013	0.013	4.900	4.521	4.627	-0.001	-0.008	-0.097	0.000
5	A	5	THR	0	0.028	-0.002	7.532	-0.160	-0.160	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.986	0.999	9.593	24.215	24.215	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.013	-0.005	11.868	2.368	2.368	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.037	0.025	14.270	1.073	1.073	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.921	-0.960	15.200	-19.054	-19.054	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.859	0.927	17.560	14.385	14.385	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.014	19.930	0.568	0.568	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.022	0.023	20.301	0.163	0.163	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.011	-0.022	16.258	-1.434	-1.434	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.789	0.886	14.835	16.361	16.361	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.023	0.037	17.132	-0.282	-0.282	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.006	0.002	17.165	-0.789	-0.789	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.060	0.038	18.822	0.626	0.626	0.000	0.000	0.000	0.000
18	A	18	LYS	0	-0.013	-0.024	19.086	-0.939	-0.939	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.029	0.029	21.257	-0.327	-0.327	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.063	-0.022	19.122	-0.715	-0.715	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.059	0.043	21.260	0.514	0.514	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.009	-0.017	21.624	-0.740	-0.740	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.900	0.930	15.665	16.988	16.988	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.038	-0.014	21.441	-0.252	-0.252	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.843	-0.913	24.225	-10.792	-10.792	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.077	0.038	25.154	-0.381	-0.381	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.899	0.952	23.513	11.061	11.061	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.039	-0.027	19.485	-0.374	-0.374	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.024	-0.006	21.568	-0.324	-0.324	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.000	-0.002	23.976	-0.065	-0.065	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.025	0.010	17.330	0.084	0.084	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.011	0.012	19.740	-0.429	-0.429	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.834	-0.923	20.774	-11.002	-11.002	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.015	-0.008	21.578	0.212	0.212	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.914	-0.946	16.477	-16.374	-16.374	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.823	-0.864	19.790	-11.863	-11.863	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.020	-0.013	21.705	0.166	0.166	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.025	0.012	18.445	0.497	0.497	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.011	-0.015	18.491	-0.254	-0.254	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.040	-0.032	20.261	0.090	0.090	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.012	0.009	23.630	0.442	0.442	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.041	0.032	21.026	0.222	0.222	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.046	-0.022	22.077	0.144	0.144	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.015	-0.018	24.050	0.471	0.471	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.841	0.901	23.614	12.027	12.027	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.111	-0.070	23.437	0.136	0.136	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.032	-0.015	25.435	0.205	0.205	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.060	-0.005	28.633	0.402	0.402	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.025	-0.019	30.206	-0.059	-0.059	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.028	-0.035	32.999	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.010	0.008	35.630	-0.099	-0.099	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.069	0.013	34.023	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.014	-0.001	30.108	-0.394	-0.394	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.002	-0.004	32.248	-0.235	-0.235	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.033	0.020	31.832	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.016	0.000	28.026	-0.447	-0.447	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.013	-0.007	26.951	-0.599	-0.599	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.713	-0.794	26.913	-9.122	-9.122	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.038	0.015	26.430	-0.131	-0.131	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.864	-0.923	21.654	-12.895	-12.895	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.909	-0.955	22.829	-11.441	-11.441	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.020	-0.016	24.500	-0.187	-0.187	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.031	-0.018	19.451	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.016	0.002	19.151	-0.902	-0.902	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.007	0.003	21.267	-0.166	-0.166	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.011	0.009	22.198	0.152	0.152	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.000	0.001	14.832	-0.355	-0.355	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.845	-0.900	19.467	-12.730	-12.730	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.060	-0.032	21.994	0.317	0.317	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.016	0.001	20.417	0.166	0.166	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.046	-0.034	18.354	-0.587	-0.587	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.711	-0.835	20.385	-11.394	-11.394	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.013	0.003	23.514	0.304	0.304	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.007	-0.009	19.332	0.140	0.140	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.027	-0.023	21.399	-0.432	-0.432	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.039	-0.017	22.895	0.419	0.419	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.002	-0.005	26.115	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.918	-0.955	28.844	-9.917	-9.917	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.853	-0.922	23.565	-12.509	-12.509	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.942	-0.975	26.384	-10.351	-10.351	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.891	0.947	17.900	14.306	14.306	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.110	-0.057	19.285	-1.138	-1.138	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.011	-0.004	23.297	0.551	0.551	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.041	-0.014	24.464	-0.344	-0.344	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.825	0.892	21.701	12.487	12.487	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.046	-0.018	25.622	0.083	0.083	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.844	0.916	27.085	8.608	8.608	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.003	-0.008	30.721	-0.088	-0.088	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.835	-0.898	32.645	-8.032	-8.032	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.020	0.014	31.975	0.097	0.097	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.018	0.010	29.420	0.079	0.079	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.001	-0.027	31.518	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.027	0.010	34.325	0.115	0.115	0.000	0.000	0.000	0.000
94	A	94	TRP	0	-0.046	-0.013	29.323	0.128	0.128	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.028	-0.011	31.111	0.020	0.020	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.828	-0.901	34.982	-7.548	-7.548	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.890	-0.939	38.030	-7.209	-7.209	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.833	0.910	33.197	8.690	8.690	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.028	-0.004	37.027	0.060	0.060	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.895	-0.929	39.759	-6.811	-6.811	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.061	-0.036	40.464	0.067	0.067	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.064	-0.081	34.883	0.130	0.130	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.052	-0.046	41.365	0.067	0.067	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.073	-0.025	44.180	0.077	0.077	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.006	0.005	43.044	0.132	0.132	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.036	-0.001	42.882	0.061	0.061	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.007	-0.009	46.139	0.119	0.119	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.058	0.035	48.467	-0.104	-0.104	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.045	-0.030	47.318	0.080	0.080	0.000	0.000	0.000	0.000
110	A	110	LYS	0	0.029	0.017	49.982	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.803	0.889	50.758	5.597	5.597	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.039	0.015	45.129	-0.075	-0.075	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.023	0.013	41.826	0.115	0.115	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.057	-0.037	43.857	-0.087	-0.087	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.044	-0.025	38.210	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.019	0.002	38.413	-0.158	-0.158	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.000	0.015	39.493	0.090	0.090	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.077	0.040	37.409	-0.142	-0.142	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.007	-0.005	31.399	-0.292	-0.292	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.069	0.042	30.847	-0.150	-0.150	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.044	0.027	33.418	-0.144	-0.144	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.057	-0.046	34.976	0.056	0.056	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.021	0.016	29.782	-0.060	-0.060	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.040	0.043	30.884	-0.235	-0.235	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.048	0.026	32.647	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.019	0.001	29.264	0.051	0.051	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.053	0.037	28.961	-0.102	-0.102	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.905	0.964	29.917	8.021	8.021	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.118	-0.072	32.302	0.093	0.093	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.007	0.006	25.931	0.087	0.087	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.019	-0.001	28.967	-0.186	-0.186	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.953	0.967	29.914	8.076	8.076	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.640	0.787	25.763	11.114	11.114	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.067	0.020	26.783	0.018	0.018	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.890	-0.952	28.366	-8.517	-8.517	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.885	0.941	31.588	8.919	8.919	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.015	0.009	26.898	0.252	0.252	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.040	0.019	27.313	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.020	-0.014	30.064	0.150	0.150	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.044	-0.029	31.490	0.389	0.389	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.031	0.021	26.937	0.102	0.102	0.000	0.000	0.000	0.000
142	A	142	MET	0	-0.020	0.007	30.891	0.119	0.119	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.840	0.924	33.570	8.143	8.143	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.981	-0.976	32.525	-9.030	-9.030	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.909	-0.961	29.492	-9.700	-9.700	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.049	-0.019	32.005	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.000	-0.008	28.917	-0.373	-0.373	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.028	-0.025	27.961	0.615	0.615	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.030	-0.011	30.324	-0.058	-0.058	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.802	-0.898	31.268	-8.714	-8.714	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.011	0.002	26.731	0.024	0.024	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.003	0.005	29.578	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.041	-0.022	32.338	0.151	0.151	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.028	0.006	27.283	0.124	0.124	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.003	-0.008	26.780	0.045	0.045	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.010	0.005	30.953	0.106	0.106	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.863	0.920	34.548	7.957	7.957	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.029	0.021	27.856	0.080	0.080	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.072	-0.036	32.458	0.056	0.056	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.875	-0.938	34.349	-7.637	-7.637	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.039	-0.050	31.147	0.040	0.040	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.016	-0.007	28.036	0.054	0.054	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.034	-0.019	34.238	0.070	0.070	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.031	0.017	37.910	0.105	0.105	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.040	0.014	34.485	0.105	0.105	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.016	-0.005	36.243	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.778	0.870	37.245	6.896	6.896	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.033	0.019	37.345	0.184	0.184	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.022	0.001	35.841	0.050	0.050	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.023	-0.032	37.882	-0.069	-0.069	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.004	0.001	40.987	0.085	0.085	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.041	-0.010	37.710	0.126	0.126	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.913	-0.955	37.039	-8.097	-8.097	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.078	-0.030	41.600	0.215	0.215	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.060	-0.016	42.290	0.091	0.091	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.014	-0.004	44.617	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.756	-0.858	43.248	-7.134	-7.134	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.010	-0.004	45.707	0.215	0.215	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.036	0.015	46.755	-0.099	-0.099	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.003	-0.010	47.478	0.043	0.043	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.958	0.966	49.296	6.007	6.007	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.021	-0.003	52.154	0.158	0.158	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.041	-0.018	50.578	-0.041	-0.041	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.956	0.970	52.258	5.639	5.639	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.814	-0.881	52.665	-5.666	-5.666	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.090	-0.059	48.744	0.071	0.071	0.000	0.000	0.000	0.000
187	A	187	PHE	-1	-0.865	-0.899	45.014	-6.153	-6.153	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:VAL)