FMO DATABASE

FMODB ID: VZRL1

Calculation Name: 6WRS-S-Other547

Preferred Name:

Target Type:

Ligand Name: tedizolid

Ligand 3-letter code: U7V

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6WRS

Chain ID: S

ChEMBL ID:

UniProt ID: Q2FW38

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1653964.976186
FMO2-HF: Nuclear repulsion	1581876.562386
FMO2-HF: Total energy	-72088.4138
FMO2-MP2: Total energy	-72302.206697

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:16:SER)

Summations of interaction energy for fragment #1(A:16: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.
-95.201	-90.764	0.371	-2.127	-2.681	-0.015

Interaction energy analysis for fragmet #1(A:16:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.909

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	18	GLU	-1	-0.866	-0.910	3.511	-35.160	-33.105	-0.007	-0.872	-1.176	-0.001
4	A	19	LEU	0	-0.054	-0.029	2.695	-17.880	-15.769	0.378	-1.188	-1.301	-0.014
5	A	20	SER	0	0.027	0.002	5.074	4.277	4.322	-0.001	-0.007	-0.037	0.000
110	A	125	VAL	0	-0.010	-0.008	3.805	2.886	3.112	0.001	-0.060	-0.167	0.000
6	A	21	ASP	-1	-0.980	-0.989	6.974	-27.607	-27.607	0.000	0.000	0.000	0.000
7	A	22	ALA	0	0.033	0.024	9.655	1.660	1.660	0.000	0.000	0.000	0.000
8	A	23	VAL	0	-0.054	-0.033	11.396	1.471	1.471	0.000	0.000	0.000	0.000
9	A	24	PHE	0	-0.043	-0.040	8.578	1.460	1.460	0.000	0.000	0.000	0.000
10	A	25	GLY	0	0.030	0.017	11.195	-0.691	-0.691	0.000	0.000	0.000	0.000
11	A	26	ILE	0	-0.053	-0.009	12.189	0.984	0.984	0.000	0.000	0.000	0.000
12	A	27	GLU	-1	-0.869	-0.912	15.879	-15.509	-15.509	0.000	0.000	0.000	0.000
13	A	28	PRO	0	-0.011	-0.004	17.104	0.639	0.639	0.000	0.000	0.000	0.000
14	A	29	ASN	0	0.016	0.008	19.628	0.933	0.933	0.000	0.000	0.000	0.000
15	A	30	ASN	0	0.059	0.009	22.983	-0.183	-0.183	0.000	0.000	0.000	0.000
16	A	31	SER	0	-0.008	-0.008	24.929	0.185	0.185	0.000	0.000	0.000	0.000
17	A	32	VAL	0	-0.025	-0.009	25.465	0.327	0.327	0.000	0.000	0.000	0.000
18	A	33	LEU	0	0.026	0.019	21.038	0.220	0.220	0.000	0.000	0.000	0.000
19	A	34	PHE	0	0.004	0.003	24.782	0.161	0.161	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.917	-0.964	28.079	-9.518	-9.518	0.000	0.000	0.000	0.000
21	A	36	ALA	0	-0.010	-0.020	25.510	0.231	0.231	0.000	0.000	0.000	0.000
22	A	37	ILE	0	0.026	0.023	23.804	0.205	0.205	0.000	0.000	0.000	0.000
23	A	38	ASN	0	-0.035	-0.017	27.512	0.300	0.300	0.000	0.000	0.000	0.000
24	A	39	LEU	0	-0.028	-0.003	30.329	0.250	0.250	0.000	0.000	0.000	0.000
25	A	40	GLN	0	0.023	0.008	25.741	0.008	0.008	0.000	0.000	0.000	0.000
26	A	41	ARG	1	0.971	0.982	29.891	9.517	9.517	0.000	0.000	0.000	0.000
27	A	42	ALA	0	-0.041	-0.019	31.753	0.270	0.270	0.000	0.000	0.000	0.000
28	A	43	SER	0	-0.051	-0.061	32.796	0.361	0.361	0.000	0.000	0.000	0.000
29	A	44	LEU	0	-0.003	0.021	30.897	0.115	0.115	0.000	0.000	0.000	0.000
30	A	45	ARG	1	0.918	0.979	34.837	7.794	7.794	0.000	0.000	0.000	0.000
31	A	46	GLN	0	0.028	0.001	38.194	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	47	GLY	0	0.045	0.015	41.248	0.059	0.059	0.000	0.000	0.000	0.000
33	A	48	THR	0	-0.021	0.004	44.866	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	49	HIS	0	-0.023	-0.019	45.729	0.033	0.033	0.000	0.000	0.000	0.000
35	A	50	ALA	0	0.009	0.002	49.528	0.013	0.013	0.000	0.000	0.000	0.000
36	A	51	VAL	0	0.015	0.015	53.154	0.040	0.040	0.000	0.000	0.000	0.000
37	A	52	LYS	1	0.927	0.966	56.666	5.411	5.411	0.000	0.000	0.000	0.000
38	A	53	ASN	0	0.076	0.033	60.210	0.035	0.035	0.000	0.000	0.000	0.000
39	A	54	ARG	1	0.940	0.943	61.793	4.676	4.676	0.000	0.000	0.000	0.000
40	A	55	SER	0	0.008	0.021	64.054	0.050	0.050	0.000	0.000	0.000	0.000
41	A	56	ALA	0	0.020	0.028	62.143	0.023	0.023	0.000	0.000	0.000	0.000
42	A	57	VAL	0	-0.040	-0.016	64.071	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	58	SER	0	0.062	0.037	65.885	0.080	0.080	0.000	0.000	0.000	0.000
44	A	59	GLY	0	0.061	0.027	68.986	0.022	0.022	0.000	0.000	0.000	0.000
45	A	60	GLY	0	0.007	-0.014	71.836	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	61	GLY	0	0.007	0.007	74.241	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.966	0.992	75.554	3.968	3.968	0.000	0.000	0.000	0.000
48	A	63	LYS	1	0.893	0.948	77.887	3.950	3.950	0.000	0.000	0.000	0.000
49	A	64	PRO	0	-0.041	-0.008	78.046	0.039	0.039	0.000	0.000	0.000	0.000
50	A	65	TRP	0	0.020	-0.001	78.889	0.037	0.037	0.000	0.000	0.000	0.000
51	A	66	LYS	1	0.995	0.993	83.253	3.517	3.517	0.000	0.000	0.000	0.000
52	A	67	GLN	0	0.001	-0.016	81.257	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	68	LYS	1	0.999	0.993	84.924	3.593	3.593	0.000	0.000	0.000	0.000
54	A	69	GLY	0	0.050	0.023	87.899	0.016	0.016	0.000	0.000	0.000	0.000
55	A	70	THR	0	-0.004	-0.005	85.916	0.022	0.022	0.000	0.000	0.000	0.000
56	A	71	GLY	0	0.073	0.059	87.059	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	72	ARG	1	0.909	0.948	79.914	3.909	3.909	0.000	0.000	0.000	0.000
58	A	73	ALA	0	0.071	0.043	78.543	0.013	0.013	0.000	0.000	0.000	0.000
59	A	74	ARG	1	0.985	0.993	78.247	4.039	4.039	0.000	0.000	0.000	0.000
60	A	75	GLN	0	0.067	0.036	75.024	-0.105	-0.105	0.000	0.000	0.000	0.000
61	A	76	GLY	0	0.002	-0.006	75.922	0.062	0.062	0.000	0.000	0.000	0.000
62	A	77	THR	0	0.009	0.000	71.508	0.001	0.001	0.000	0.000	0.000	0.000
63	A	78	ILE	0	0.014	0.017	72.988	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	79	ARG	1	0.837	0.925	68.554	4.566	4.566	0.000	0.000	0.000	0.000
65	A	80	ALA	0	-0.016	-0.008	68.605	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	81	PRO	0	0.068	0.022	64.570	0.018	0.018	0.000	0.000	0.000	0.000
67	A	82	GLN	0	0.015	0.021	66.281	-0.093	-0.093	0.000	0.000	0.000	0.000
68	A	83	TRP	0	-0.045	-0.025	68.854	0.085	0.085	0.000	0.000	0.000	0.000
69	A	84	ARG	1	1.012	1.001	67.967	4.532	4.532	0.000	0.000	0.000	0.000
70	A	85	GLY	0	-0.010	-0.021	67.427	0.052	0.052	0.000	0.000	0.000	0.000
71	A	86	GLY	0	-0.016	-0.005	65.313	0.013	0.013	0.000	0.000	0.000	0.000
72	A	87	GLY	0	0.012	0.020	64.302	0.053	0.053	0.000	0.000	0.000	0.000
73	A	88	ILE	0	-0.010	0.000	57.760	0.010	0.010	0.000	0.000	0.000	0.000
74	A	89	VAL	0	-0.010	-0.027	60.395	0.039	0.039	0.000	0.000	0.000	0.000
75	A	90	PHE	0	-0.001	-0.005	55.949	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	91	GLY	0	0.061	0.047	54.747	-0.061	-0.061	0.000	0.000	0.000	0.000
77	A	92	PRO	0	-0.019	-0.006	50.242	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	93	THR	0	0.025	-0.001	50.471	0.166	0.166	0.000	0.000	0.000	0.000
79	A	94	PRO	0	-0.028	-0.013	48.500	-0.144	-0.144	0.000	0.000	0.000	0.000
80	A	95	ARG	1	0.937	0.978	45.333	6.899	6.899	0.000	0.000	0.000	0.000
81	A	96	SER	0	0.035	0.012	41.220	-0.105	-0.105	0.000	0.000	0.000	0.000
82	A	97	TYR	0	-0.017	-0.028	39.290	0.180	0.180	0.000	0.000	0.000	0.000
83	A	98	ALA	0	0.040	0.045	36.329	-0.128	-0.128	0.000	0.000	0.000	0.000
84	A	99	TYR	0	0.029	0.014	33.643	0.262	0.262	0.000	0.000	0.000	0.000
85	A	100	LYS	1	0.900	0.942	33.868	8.621	8.621	0.000	0.000	0.000	0.000
86	A	101	MET	0	0.126	0.094	27.148	0.145	0.145	0.000	0.000	0.000	0.000
87	A	102	PRO	0	0.047	0.002	30.795	-0.124	-0.124	0.000	0.000	0.000	0.000
88	A	103	LYS	1	0.955	0.962	28.614	9.591	9.591	0.000	0.000	0.000	0.000
89	A	104	LYS	1	1.002	1.004	26.321	10.098	10.098	0.000	0.000	0.000	0.000
90	A	105	MET	0	0.040	0.035	25.409	-0.299	-0.299	0.000	0.000	0.000	0.000
91	A	106	ARG	1	0.913	0.934	25.383	10.131	10.131	0.000	0.000	0.000	0.000
92	A	107	ARG	1	0.839	0.919	20.931	13.562	13.562	0.000	0.000	0.000	0.000
93	A	108	LEU	0	0.029	0.025	20.832	-0.518	-0.518	0.000	0.000	0.000	0.000
94	A	109	ALA	0	-0.001	0.006	20.740	-0.484	-0.484	0.000	0.000	0.000	0.000
95	A	110	LEU	0	0.017	0.013	18.274	-0.223	-0.223	0.000	0.000	0.000	0.000
96	A	111	ARG	1	0.988	1.012	15.996	15.334	15.334	0.000	0.000	0.000	0.000
97	A	112	SER	0	-0.022	-0.012	15.939	-0.606	-0.606	0.000	0.000	0.000	0.000
98	A	113	ALA	0	-0.019	-0.014	17.034	-0.410	-0.410	0.000	0.000	0.000	0.000
99	A	114	LEU	0	-0.004	-0.007	12.599	-0.358	-0.358	0.000	0.000	0.000	0.000
100	A	115	SER	0	0.010	-0.016	12.290	-1.882	-1.882	0.000	0.000	0.000	0.000
101	A	116	PHE	0	-0.028	-0.019	13.182	-0.533	-0.533	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.824	0.921	11.870	18.254	18.254	0.000	0.000	0.000	0.000
103	A	118	VAL	0	-0.002	0.002	7.797	-1.092	-1.092	0.000	0.000	0.000	0.000
104	A	119	GLN	0	-0.039	-0.027	10.145	0.116	0.116	0.000	0.000	0.000	0.000
105	A	120	GLU	-1	-0.922	-0.949	12.628	-16.689	-16.689	0.000	0.000	0.000	0.000
106	A	121	ASN	0	-0.095	-0.043	9.237	-1.943	-1.943	0.000	0.000	0.000	0.000
107	A	122	GLY	0	0.045	0.034	10.823	-0.493	-0.493	0.000	0.000	0.000	0.000
108	A	123	LEU	0	-0.028	-0.023	6.097	1.691	1.691	0.000	0.000	0.000	0.000
109	A	124	THR	0	-0.015	-0.005	6.700	-3.443	-3.443	0.000	0.000	0.000	0.000
111	A	126	VAL	0	-0.055	-0.024	5.501	-4.440	-4.440	0.000	0.000	0.000	0.000
112	A	127	ASP	-1	-0.826	-0.923	7.605	-25.466	-25.466	0.000	0.000	0.000	0.000
113	A	128	ALA	0	-0.044	-0.018	9.550	0.970	0.970	0.000	0.000	0.000	0.000
114	A	129	PHE	0	-0.014	-0.015	13.031	0.117	0.117	0.000	0.000	0.000	0.000
115	A	130	ASN	0	0.019	0.014	15.824	0.003	0.003	0.000	0.000	0.000	0.000
116	A	131	PHE	0	-0.011	-0.001	17.722	0.543	0.543	0.000	0.000	0.000	0.000
117	A	132	GLU	-1	-0.838	-0.923	21.571	-13.526	-13.526	0.000	0.000	0.000	0.000
118	A	133	ALA	0	-0.051	-0.028	24.711	0.573	0.573	0.000	0.000	0.000	0.000
119	A	134	PRO	0	0.004	0.002	25.656	-0.434	-0.434	0.000	0.000	0.000	0.000
120	A	135	LYS	1	0.920	0.975	25.694	11.059	11.059	0.000	0.000	0.000	0.000
121	A	136	THR	0	0.049	0.004	24.959	-0.501	-0.501	0.000	0.000	0.000	0.000
122	A	137	LYS	1	0.917	0.965	24.771	10.548	10.548	0.000	0.000	0.000	0.000
123	A	138	GLU	-1	-0.822	-0.914	22.183	-12.258	-12.258	0.000	0.000	0.000	0.000
124	A	139	PHE	0	0.061	0.030	17.816	-0.475	-0.475	0.000	0.000	0.000	0.000
125	A	140	LYS	1	0.945	0.974	19.982	12.833	12.833	0.000	0.000	0.000	0.000
126	A	141	ASN	0	-0.054	-0.029	20.918	-0.141	-0.141	0.000	0.000	0.000	0.000
127	A	142	VAL	0	0.057	0.035	15.186	-0.408	-0.408	0.000	0.000	0.000	0.000
128	A	143	LEU	0	0.029	0.002	15.825	-0.894	-0.894	0.000	0.000	0.000	0.000
129	A	144	SER	0	-0.079	-0.036	16.539	-0.126	-0.126	0.000	0.000	0.000	0.000
130	A	145	THR	0	-0.070	-0.044	15.595	-0.252	-0.252	0.000	0.000	0.000	0.000
131	A	146	LEU	0	-0.003	0.007	10.303	-0.982	-0.982	0.000	0.000	0.000	0.000
132	A	147	GLU	-1	-0.945	-0.959	12.267	-21.633	-21.633	0.000	0.000	0.000	0.000
133	A	148	GLN	0	-0.009	0.011	10.600	0.403	0.403	0.000	0.000	0.000	0.000
134	A	149	PRO	0	0.009	-0.004	14.922	1.367	1.367	0.000	0.000	0.000	0.000
135	A	150	LYS	1	0.908	0.953	18.132	12.105	12.105	0.000	0.000	0.000	0.000
136	A	151	LYS	1	0.785	0.893	20.596	14.112	14.112	0.000	0.000	0.000	0.000
137	A	152	VAL	0	0.038	0.018	16.287	-0.649	-0.649	0.000	0.000	0.000	0.000
138	A	153	LEU	0	-0.034	-0.008	16.077	0.914	0.914	0.000	0.000	0.000	0.000
139	A	154	VAL	0	-0.005	-0.001	14.826	-1.396	-1.396	0.000	0.000	0.000	0.000
140	A	155	VAL	0	-0.025	-0.009	13.557	1.137	1.137	0.000	0.000	0.000	0.000
141	A	156	THR	0	0.017	-0.008	13.813	-1.556	-1.556	0.000	0.000	0.000	0.000
142	A	157	GLU	-1	-0.895	-0.962	14.994	-17.273	-17.273	0.000	0.000	0.000	0.000
143	A	158	ASN	0	-0.025	-0.016	16.422	1.147	1.147	0.000	0.000	0.000	0.000
144	A	159	GLU	-1	-0.923	-0.965	19.775	-12.704	-12.704	0.000	0.000	0.000	0.000
145	A	160	ASP	-1	-0.854	-0.916	18.459	-15.452	-15.452	0.000	0.000	0.000	0.000
146	A	161	VAL	0	0.023	-0.014	21.977	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	162	ASN	0	-0.029	-0.023	23.390	0.589	0.589	0.000	0.000	0.000	0.000
148	A	163	VAL	0	-0.024	-0.009	18.236	0.045	0.045	0.000	0.000	0.000	0.000
149	A	164	GLU	-1	-0.839	-0.897	21.550	-11.431	-11.431	0.000	0.000	0.000	0.000
150	A	165	LEU	0	-0.012	-0.007	24.040	0.408	0.408	0.000	0.000	0.000	0.000
151	A	166	SER	0	-0.045	-0.031	23.086	0.481	0.481	0.000	0.000	0.000	0.000
152	A	167	ALA	0	-0.013	-0.006	21.138	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	168	ARG	1	0.907	0.950	23.204	10.668	10.668	0.000	0.000	0.000	0.000
154	A	169	ASN	0	-0.056	-0.030	25.934	0.538	0.538	0.000	0.000	0.000	0.000
155	A	170	ILE	0	-0.032	-0.011	22.684	0.356	0.356	0.000	0.000	0.000	0.000
156	A	171	PRO	0	-0.019	-0.026	25.369	-0.223	-0.223	0.000	0.000	0.000	0.000
157	A	172	GLY	0	-0.017	0.000	23.708	-0.175	-0.175	0.000	0.000	0.000	0.000
158	A	173	VAL	0	-0.006	0.010	19.811	-0.637	-0.637	0.000	0.000	0.000	0.000
159	A	174	GLN	0	-0.043	-0.014	20.464	1.039	1.039	0.000	0.000	0.000	0.000
160	A	175	VAL	0	0.015	0.007	19.436	-0.889	-0.889	0.000	0.000	0.000	0.000
161	A	176	THR	0	-0.042	-0.018	18.647	0.523	0.523	0.000	0.000	0.000	0.000
162	A	177	THR	0	0.050	0.024	18.355	-0.433	-0.433	0.000	0.000	0.000	0.000
163	A	178	ALA	0	0.043	0.019	16.073	0.105	0.105	0.000	0.000	0.000	0.000
164	A	179	GLN	0	-0.047	-0.014	17.366	0.253	0.253	0.000	0.000	0.000	0.000
165	A	180	GLY	0	-0.046	-0.014	20.544	0.600	0.600	0.000	0.000	0.000	0.000
166	A	181	LEU	0	0.015	0.011	15.258	0.122	0.122	0.000	0.000	0.000	0.000
167	A	182	ASN	0	-0.017	-0.004	19.625	0.855	0.855	0.000	0.000	0.000	0.000
168	A	183	VAL	0	0.041	0.008	20.439	-0.471	-0.471	0.000	0.000	0.000	0.000
169	A	184	LEU	0	-0.024	-0.017	21.662	-0.199	-0.199	0.000	0.000	0.000	0.000
170	A	185	ASP	-1	-0.840	-0.920	20.639	-14.340	-14.340	0.000	0.000	0.000	0.000
171	A	186	ILE	0	0.063	0.035	15.561	-0.179	-0.179	0.000	0.000	0.000	0.000
172	A	187	THR	0	-0.055	-0.037	17.823	-0.483	-0.483	0.000	0.000	0.000	0.000
173	A	188	ASN	0	-0.049	-0.020	20.522	0.236	0.236	0.000	0.000	0.000	0.000
174	A	189	ALA	0	0.004	0.021	17.637	0.302	0.302	0.000	0.000	0.000	0.000
175	A	190	ASP	-1	-0.849	-0.930	17.782	-15.048	-15.048	0.000	0.000	0.000	0.000
176	A	191	SER	0	-0.033	-0.026	12.676	-1.055	-1.055	0.000	0.000	0.000	0.000
177	A	192	LEU	0	-0.027	-0.016	11.164	1.601	1.601	0.000	0.000	0.000	0.000
178	A	193	VAL	0	0.026	0.010	10.454	-2.314	-2.314	0.000	0.000	0.000	0.000
179	A	194	ILE	0	0.005	0.002	7.750	2.312	2.312	0.000	0.000	0.000	0.000
180	A	195	THR	0	0.022	0.022	8.723	-2.790	-2.790	0.000	0.000	0.000	0.000
181	A	196	GLU	-1	-0.826	-0.931	6.462	-36.436	-36.436	0.000	0.000	0.000	0.000
182	A	197	ALA	0	0.003	0.008	8.228	0.729	0.729	0.000	0.000	0.000	0.000
183	A	198	ALA	0	0.011	-0.010	11.833	1.282	1.282	0.000	0.000	0.000	0.000
184	A	199	ALA	0	-0.011	0.004	8.012	1.217	1.217	0.000	0.000	0.000	0.000
185	A	200	LYS	1	0.962	0.983	8.918	31.024	31.024	0.000	0.000	0.000	0.000
186	A	201	LYS	1	0.846	0.925	11.736	18.131	18.131	0.000	0.000	0.000	0.000
187	A	202	VAL	0	-0.016	-0.023	12.579	1.446	1.446	0.000	0.000	0.000	0.000
188	A	203	GLU	-1	-0.873	-0.937	10.291	-25.479	-25.479	0.000	0.000	0.000	0.000
189	A	204	GLU	-1	-0.858	-0.920	13.314	-15.753	-15.753	0.000	0.000	0.000	0.000
190	A	205	VAL	0	-0.049	-0.008	16.342	1.317	1.317	0.000	0.000	0.000	0.000
191	A	206	LEU	0	-0.095	-0.065	15.963	1.433	1.433	0.000	0.000	0.000	0.000
192	A	207	GLY	-1	-0.887	-0.930	16.258	-17.416	-17.416	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:SER)