FMO DATABASE

FMODB ID: G4Q11

Calculation Name: 2VKE-A-Xray549

Preferred Name:

Target Type:

Ligand Name: tetracycline | cobalt (ii) ion

Ligand 3-letter code: TAC | CO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2VKE

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACT4

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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2189786.276016
FMO2-HF: Nuclear repulsion	2109175.507607
FMO2-HF: Total energy	-80610.768408
FMO2-MP2: Total energy	-80849.574473

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-145.774	-142.402	11.19	-6.853	-7.706	-0.059

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.924

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	4	LEU	0	0.049	0.023	3.235	0.265	1.762	0.018	-0.575	-0.941	0.000
7	A	8	SER	0	0.059	0.022	4.596	-1.033	-0.954	-0.001	-0.004	-0.073	0.000
11	A	12	ALA	0	-0.002	-0.003	4.513	1.150	1.211	-0.001	-0.003	-0.056	0.000
33	A	34	LEU	0	-0.010	-0.004	2.435	-6.860	-4.826	1.209	-1.128	-2.114	0.003
34	A	35	GLY	0	-0.011	0.003	1.920	-40.494	-41.593	9.877	-4.853	-3.924	-0.060
35	A	36	ILE	0	-0.095	-0.051	2.850	-5.528	-4.728	0.088	-0.290	-0.598	-0.002
4	A	5	ASN	0	-0.011	0.004	6.242	2.251	2.251	0.000	0.000	0.000	0.000
5	A	6	ARG	1	1.002	0.981	8.477	16.832	16.832	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.850	-0.917	9.942	-23.844	-23.844	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.070	-0.039	5.630	-2.508	-2.508	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.009	0.012	7.066	1.173	1.173	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.796	-0.879	6.995	-25.755	-25.755	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.020	-0.022	6.646	1.819	1.819	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.033	0.017	9.990	1.700	1.700	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.907	-0.945	8.170	-29.445	-29.445	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.033	-0.021	9.842	1.142	1.142	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.024	0.008	11.526	1.203	1.203	0.000	0.000	0.000	0.000
17	A	18	ASN	0	0.046	0.015	14.136	1.787	1.787	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.838	-0.901	11.380	-23.363	-23.363	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.104	-0.074	14.439	1.015	1.015	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.075	0.043	16.841	0.710	0.710	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.034	-0.035	17.416	-0.986	-0.986	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.888	-0.930	19.124	-13.377	-13.377	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.091	-0.053	17.100	-0.311	-0.311	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.049	0.028	12.769	-1.501	-1.501	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.023	-0.021	14.038	0.401	0.401	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.052	0.011	12.275	-1.242	-1.242	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.893	0.936	11.268	16.722	16.722	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.978	1.004	11.186	16.967	16.967	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.042	0.031	6.909	-1.848	-1.848	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.023	-0.013	6.878	-4.610	-4.610	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.001	-0.011	6.297	-4.362	-4.362	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.772	0.896	5.711	25.566	25.566	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.827	-0.910	5.560	-22.088	-22.088	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.051	0.013	9.026	0.045	0.045	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.015	0.001	11.155	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.024	0.022	6.277	1.524	1.524	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.012	0.021	7.921	-0.565	-0.565	0.000	0.000	0.000	0.000
41	A	42	TYR	0	0.003	0.018	9.174	1.435	1.435	0.000	0.000	0.000	0.000
42	A	43	TRP	0	0.009	0.013	11.231	1.209	1.209	0.000	0.000	0.000	0.000
43	A	44	HIS	0	-0.051	-0.034	8.356	1.013	1.013	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.008	-0.012	10.933	1.662	1.662	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.850	0.922	13.385	19.725	19.725	0.000	0.000	0.000	0.000
46	A	47	ASN	0	0.002	-0.013	16.615	0.618	0.618	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.898	0.933	16.516	15.243	15.243	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.941	0.998	17.577	12.843	12.843	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.055	0.020	17.524	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.042	-0.017	11.414	-0.503	-0.503	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.010	0.001	15.445	-0.146	-0.146	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.839	-0.931	18.121	-13.598	-13.598	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.050	-0.024	15.277	0.215	0.215	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.003	-0.015	12.529	-0.132	-0.132	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.016	0.019	16.464	0.276	0.276	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.042	-0.010	19.076	0.507	0.507	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.828	-0.896	14.070	-18.394	-18.394	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.028	-0.018	17.409	0.126	0.126	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.017	-0.011	19.052	0.457	0.457	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.014	-0.007	18.774	0.348	0.348	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.726	0.829	11.422	20.673	20.673	0.000	0.000	0.000	0.000
62	A	63	HIS	0	0.011	-0.010	18.090	0.069	0.069	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.005	0.049	22.324	0.247	0.247	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.825	-0.884	25.327	-10.564	-10.564	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.072	-0.069	27.039	0.191	0.191	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.009	-0.009	27.370	0.140	0.140	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.036	-0.020	30.069	0.129	0.129	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.021	0.010	33.436	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.032	0.013	37.034	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.014	-0.024	38.360	0.159	0.159	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.008	-0.004	41.463	0.095	0.095	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.790	-0.831	38.233	-7.935	-7.935	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.015	-0.004	42.454	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	75	TRP	0	0.064	0.015	41.615	-0.241	-0.241	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.012	-0.011	41.060	-0.270	-0.270	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.078	-0.057	40.043	-0.103	-0.103	0.000	0.000	0.000	0.000
77	A	78	PHE	0	0.035	0.026	33.868	-0.147	-0.147	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.005	-0.009	36.379	-0.253	-0.253	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.856	0.890	36.381	7.140	7.140	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.021	-0.017	34.873	-0.246	-0.246	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.021	0.008	31.728	-0.504	-0.504	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.019	0.006	31.439	-0.339	-0.339	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.012	-0.010	31.775	-0.216	-0.216	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.061	-0.033	28.217	-0.326	-0.326	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.003	0.004	26.447	-0.403	-0.403	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.843	0.904	27.011	9.037	9.037	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.862	0.915	26.111	9.869	9.869	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.015	-0.006	23.309	-0.454	-0.454	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.026	-0.018	22.383	-0.617	-0.617	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.009	0.006	23.141	-0.360	-0.360	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.749	0.904	18.936	12.816	12.816	0.000	0.000	0.000	0.000
92	A	93	TYR	0	0.001	-0.015	15.058	-1.054	-1.054	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.967	0.994	18.490	14.856	14.856	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.808	-0.904	19.367	-14.077	-14.077	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.026	0.015	20.623	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.018	0.011	21.517	0.051	0.051	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.836	0.901	23.392	11.773	11.773	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.071	-0.036	18.450	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	100	HIS	0	0.082	0.050	21.611	-0.404	-0.404	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.014	0.015	24.240	0.406	0.406	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.059	-0.033	26.261	-0.225	-0.225	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.061	-0.035	23.444	0.186	0.186	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.900	0.937	26.645	10.064	10.064	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.027	0.015	26.573	-0.365	-0.365	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.804	-0.911	22.892	-13.201	-13.201	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.939	-0.969	23.738	-12.310	-12.310	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.863	0.924	21.336	13.644	13.644	0.000	0.000	0.000	0.000
108	A	109	GLN	0	0.028	0.011	23.409	0.339	0.339	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.013	0.008	27.045	0.396	0.396	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.855	-0.924	30.363	-9.698	-9.698	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.038	-0.002	29.218	0.251	0.251	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.009	-0.015	29.945	0.269	0.269	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.928	-0.951	32.672	-7.977	-7.977	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.040	-0.035	34.653	0.368	0.368	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.045	-0.029	31.257	0.275	0.275	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.008	-0.008	36.171	0.262	0.262	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.863	0.927	38.685	7.619	7.619	0.000	0.000	0.000	0.000
118	A	119	PHE	0	0.050	0.040	39.178	0.226	0.226	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.017	0.002	39.853	0.178	0.178	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.101	-0.057	42.441	0.183	0.183	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.863	-0.924	43.025	-7.039	-7.039	0.000	0.000	0.000	0.000
122	A	123	ASN	0	-0.080	-0.050	43.708	0.218	0.218	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.002	0.007	46.652	0.087	0.087	0.000	0.000	0.000	0.000
124	A	125	PHE	0	0.009	0.006	45.111	0.083	0.083	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.018	-0.031	47.152	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.045	0.006	40.623	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.912	0.959	42.561	6.604	6.604	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.800	-0.883	43.296	-6.670	-6.670	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.034	0.020	42.431	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.003	0.004	36.991	-0.186	-0.186	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.023	-0.014	38.859	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.040	0.030	40.372	-0.099	-0.099	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.046	0.019	34.851	-0.122	-0.122	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.069	-0.034	35.628	-0.304	-0.304	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.011	-0.004	36.086	-0.161	-0.161	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.033	0.015	34.819	-0.068	-0.068	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.026	-0.011	31.927	-0.266	-0.266	0.000	0.000	0.000	0.000
138	A	139	HIS	0	0.006	-0.019	32.422	-0.359	-0.359	0.000	0.000	0.000	0.000
139	A	140	PHE	0	-0.025	0.013	34.332	-0.075	-0.075	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.020	-0.023	30.312	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.051	-0.022	27.570	-0.237	-0.237	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.000	0.000	30.507	-0.181	-0.181	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.032	0.015	32.882	-0.045	-0.045	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.007	-0.002	26.551	-0.078	-0.078	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.046	-0.025	27.324	-0.309	-0.309	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.923	-0.955	29.419	-8.767	-8.767	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.036	0.033	29.397	0.040	0.040	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.022	-0.016	23.252	-0.115	-0.115	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.832	-0.930	26.179	-11.542	-11.542	0.000	0.000	0.000	0.000
150	A	151	HIS	0	-0.014	0.004	28.929	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.052	-0.036	26.827	0.065	0.065	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.025	-0.007	25.966	-0.161	-0.161	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.051	-0.010	27.546	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.036	0.002	30.018	0.421	0.421	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.080	-0.033	28.022	-0.550	-0.550	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.878	-0.930	26.374	-11.308	-11.308	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.812	0.902	29.733	9.422	9.422	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.021	-0.004	33.305	-0.065	-0.065	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.045	0.018	36.124	0.023	0.023	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.034	-0.024	38.460	0.073	0.073	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.009	0.006	42.295	-0.056	-0.056	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.882	-0.946	44.987	-6.623	-6.623	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.954	-0.980	46.695	-5.876	-5.876	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.021	-0.005	49.851	0.023	0.023	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.023	-0.005	45.543	0.038	0.038	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.016	0.006	49.786	0.114	0.114	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.002	-0.015	50.751	-0.105	-0.105	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.061	0.019	50.690	-0.076	-0.076	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.015	0.010	44.930	-0.082	-0.082	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.919	0.966	46.085	6.020	6.020	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.934	-0.959	46.154	-6.237	-6.237	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.000	-0.011	45.008	-0.114	-0.114	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.010	-0.005	40.901	-0.139	-0.139	0.000	0.000	0.000	0.000
174	A	175	GLN	0	0.011	-0.001	41.378	-0.087	-0.087	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.027	-0.009	42.166	-0.098	-0.098	0.000	0.000	0.000	0.000
176	A	177	MET	0	-0.027	-0.009	36.971	-0.077	-0.077	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.912	-0.941	37.234	-8.299	-8.299	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.109	-0.062	38.271	0.008	0.008	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.851	-0.935	36.801	-8.124	-8.124	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.837	-0.910	31.484	-9.330	-9.330	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.041	0.021	32.821	-0.233	-0.233	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.968	-0.987	33.627	-8.899	-8.899	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.018	-0.022	35.616	0.287	0.287	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.002	0.005	38.274	0.165	0.165	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.008	-0.012	33.836	0.060	0.060	0.000	0.000	0.000	0.000
186	A	187	LEU	0	0.029	-0.005	36.478	0.108	0.108	0.000	0.000	0.000	0.000
187	A	188	HIS	0	0.002	0.009	39.160	0.082	0.082	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.028	0.020	40.904	0.160	0.160	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.018	-0.001	36.636	0.076	0.076	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.782	-0.860	40.104	-7.170	-7.170	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.044	-0.026	43.418	0.205	0.205	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.044	-0.007	39.379	0.119	0.119	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.019	-0.008	39.641	0.083	0.083	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.852	0.912	43.740	6.310	6.310	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.039	0.017	46.639	0.147	0.147	0.000	0.000	0.000	0.000
196	A	197	PHE	0	0.003	-0.009	40.926	0.076	0.076	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.805	-0.879	46.695	-6.235	-6.235	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.013	0.016	49.087	0.121	0.121	0.000	0.000	0.000	0.000
199	A	200	GLN	0	0.010	0.010	49.027	0.109	0.109	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.052	-0.022	47.949	0.077	0.077	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.068	-0.064	50.836	0.120	0.120	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.028	0.033	54.101	0.113	0.113	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.029	-0.021	54.442	0.137	0.137	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.042	-0.022	56.138	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	206	GLN	0	-0.061	-0.024	58.978	0.128	0.128	0.000	0.000	0.000	0.000
206	A	207	ILE	0	-0.044	-0.025	58.677	-0.069	-0.069	0.000	0.000	0.000	0.000
207	A	208	VAL	-1	-0.931	-0.952	55.005	-5.490	-5.490	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)