FMO DATABASE

FMODB ID: 87V5Y

Calculation Name: 5O7N-B-Xray547

Preferred Name:

Target Type:

Ligand Name: (2~{r})-1-[(2~{s})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid | 1,2-ethanediol | formic acid | zinc ion

Ligand 3-letter code: 9NK | EDO | FMT | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5O7N

Chain ID: B

ChEMBL ID:

UniProt ID: A0A173

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	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2779555.134123
FMO2-HF: Nuclear repulsion	2694180.637421
FMO2-HF: Total energy	-85374.496702
FMO2-MP2: Total energy	-85629.75293

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:32:GLU)

Summations of interaction energy for fragment #1(A:32:GLU)

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.
-13.504	-10.826	0.652	-1.154	-2.175	-0.003

Interaction energy analysis for fragmet #1(A:32:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.097 / q_NPA : -0.060

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	34	PRO	0	0.006	0.025	3.864	1.148	2.559	-0.012	-0.514	-0.885	0.001
7	A	38	GLU	-1	-0.842	-0.884	5.142	-6.638	-6.623	-0.001	0.000	-0.014	0.000
16	A	47	TYR	0	0.001	-0.001	2.233	-5.900	-4.648	0.665	-0.640	-1.276	-0.004
4	A	35	THR	0	-0.045	-0.058	5.819	1.630	1.630	0.000	0.000	0.000	0.000
5	A	36	VAL	0	0.022	-0.016	8.778	0.462	0.462	0.000	0.000	0.000	0.000
6	A	37	SER	0	-0.012	-0.012	10.852	0.282	0.282	0.000	0.000	0.000	0.000
8	A	39	ILE	0	-0.032	-0.006	9.492	0.278	0.278	0.000	0.000	0.000	0.000
9	A	40	PRO	0	0.011	0.030	12.103	0.018	0.018	0.000	0.000	0.000	0.000
10	A	41	VAL	0	0.030	0.020	15.773	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	42	GLY	0	-0.024	-0.007	18.390	0.156	0.156	0.000	0.000	0.000	0.000
12	A	43	GLU	-1	-0.904	-0.938	14.112	-0.786	-0.786	0.000	0.000	0.000	0.000
13	A	44	VAL	0	-0.018	-0.016	13.706	-0.164	-0.164	0.000	0.000	0.000	0.000
14	A	45	ARG	1	0.747	0.859	8.453	2.058	2.058	0.000	0.000	0.000	0.000
15	A	46	LEU	0	0.034	0.017	9.775	-0.124	-0.124	0.000	0.000	0.000	0.000
17	A	48	GLN	0	-0.049	-0.033	7.257	0.705	0.705	0.000	0.000	0.000	0.000
18	A	49	ILE	0	-0.069	-0.030	7.099	-1.005	-1.005	0.000	0.000	0.000	0.000
19	A	50	ALA	0	0.027	0.003	9.372	0.303	0.303	0.000	0.000	0.000	0.000
20	A	51	ASP	-1	-0.900	-0.940	12.247	0.076	0.076	0.000	0.000	0.000	0.000
21	A	52	GLY	0	-0.026	-0.005	15.132	-0.081	-0.081	0.000	0.000	0.000	0.000
22	A	53	VAL	0	-0.009	-0.003	13.445	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	54	TRP	0	0.054	0.019	10.631	-0.216	-0.216	0.000	0.000	0.000	0.000
24	A	55	SER	0	0.007	-0.003	9.843	0.115	0.115	0.000	0.000	0.000	0.000
25	A	56	HIS	0	-0.070	-0.028	11.216	-0.177	-0.177	0.000	0.000	0.000	0.000
26	A	57	ILE	0	0.012	0.002	8.799	-0.193	-0.193	0.000	0.000	0.000	0.000
27	A	58	ALA	0	0.037	0.024	12.436	0.287	0.287	0.000	0.000	0.000	0.000
28	A	59	THR	0	-0.022	-0.032	13.615	-0.196	-0.196	0.000	0.000	0.000	0.000
29	A	60	GLN	0	0.011	0.009	16.272	0.237	0.237	0.000	0.000	0.000	0.000
30	A	61	SER	0	-0.031	-0.010	19.987	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	62	PHE	0	-0.014	-0.018	22.411	0.044	0.044	0.000	0.000	0.000	0.000
32	A	63	ASP	-1	-0.863	-0.937	24.744	-0.842	-0.842	0.000	0.000	0.000	0.000
33	A	64	GLY	0	-0.058	-0.025	26.114	0.022	0.022	0.000	0.000	0.000	0.000
34	A	65	ALA	0	-0.027	0.004	21.825	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	66	VAL	0	-0.005	-0.017	17.087	0.034	0.034	0.000	0.000	0.000	0.000
36	A	67	TYR	0	-0.020	-0.002	17.535	-0.149	-0.149	0.000	0.000	0.000	0.000
37	A	68	PRO	0	0.046	0.027	13.041	0.075	0.075	0.000	0.000	0.000	0.000
38	A	69	SER	0	-0.035	-0.022	14.942	0.210	0.210	0.000	0.000	0.000	0.000
39	A	70	ASN	0	-0.016	-0.013	11.982	-0.638	-0.638	0.000	0.000	0.000	0.000
40	A	71	GLY	0	0.062	0.041	14.783	0.365	0.365	0.000	0.000	0.000	0.000
41	A	72	LEU	0	-0.062	-0.033	13.825	-0.443	-0.443	0.000	0.000	0.000	0.000
42	A	73	ILE	0	0.009	0.007	14.245	0.241	0.241	0.000	0.000	0.000	0.000
43	A	74	VAL	0	-0.003	-0.005	15.785	-0.127	-0.127	0.000	0.000	0.000	0.000
44	A	75	ARG	1	0.864	0.913	18.348	0.176	0.176	0.000	0.000	0.000	0.000
45	A	76	ASP	-1	-0.905	-0.968	20.266	-0.457	-0.457	0.000	0.000	0.000	0.000
46	A	77	GLY	0	-0.003	0.009	23.954	0.036	0.036	0.000	0.000	0.000	0.000
47	A	78	ASP	-1	-0.881	-0.927	23.827	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	79	GLU	-1	-0.877	-0.904	24.822	-0.312	-0.312	0.000	0.000	0.000	0.000
49	A	80	LEU	0	-0.027	-0.019	18.783	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	81	LEU	0	-0.027	-0.009	21.571	0.038	0.038	0.000	0.000	0.000	0.000
51	A	82	LEU	0	-0.001	-0.006	18.693	-0.090	-0.090	0.000	0.000	0.000	0.000
52	A	83	ILE	0	-0.032	-0.021	19.037	0.104	0.104	0.000	0.000	0.000	0.000
53	A	84	ASP	-1	-0.665	-0.801	19.156	-1.610	-1.610	0.000	0.000	0.000	0.000
54	A	85	THR	0	-0.019	-0.004	20.466	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	86	ALA	0	0.011	0.005	18.087	-0.141	-0.141	0.000	0.000	0.000	0.000
56	A	87	TRP	0	-0.032	-0.001	19.267	-0.083	-0.083	0.000	0.000	0.000	0.000
57	A	88	GLY	0	0.076	0.039	21.706	0.036	0.036	0.000	0.000	0.000	0.000
58	A	89	ALA	0	0.039	0.017	23.447	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	90	LYS	1	0.907	0.945	23.731	0.514	0.514	0.000	0.000	0.000	0.000
60	A	91	ASN	0	0.071	0.028	19.122	0.150	0.150	0.000	0.000	0.000	0.000
61	A	92	THR	0	0.030	0.000	19.691	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	93	ALA	0	-0.027	-0.007	21.871	0.043	0.043	0.000	0.000	0.000	0.000
63	A	94	ALA	0	-0.005	0.001	18.263	0.058	0.058	0.000	0.000	0.000	0.000
64	A	95	LEU	0	0.006	0.005	16.422	0.020	0.020	0.000	0.000	0.000	0.000
65	A	96	LEU	0	-0.005	0.001	17.984	0.026	0.026	0.000	0.000	0.000	0.000
66	A	97	ALA	0	-0.002	0.004	19.903	0.080	0.080	0.000	0.000	0.000	0.000
67	A	98	GLU	-1	-0.801	-0.880	13.154	-0.240	-0.240	0.000	0.000	0.000	0.000
68	A	99	ILE	0	0.010	-0.005	15.527	0.060	0.060	0.000	0.000	0.000	0.000
69	A	100	GLU	-1	-0.932	-0.962	17.208	0.013	0.013	0.000	0.000	0.000	0.000
70	A	101	LYS	1	0.795	0.881	13.920	0.117	0.117	0.000	0.000	0.000	0.000
71	A	102	GLN	0	-0.104	-0.074	10.131	0.181	0.181	0.000	0.000	0.000	0.000
72	A	103	ILE	0	-0.065	-0.027	14.550	0.100	0.100	0.000	0.000	0.000	0.000
73	A	104	GLY	0	0.006	0.029	17.106	0.077	0.077	0.000	0.000	0.000	0.000
74	A	105	LEU	0	-0.046	-0.025	20.136	0.033	0.033	0.000	0.000	0.000	0.000
75	A	106	PRO	0	-0.004	0.010	22.112	-0.076	-0.076	0.000	0.000	0.000	0.000
76	A	107	VAL	0	0.023	0.004	21.228	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	108	THR	0	-0.042	-0.040	23.948	0.012	0.012	0.000	0.000	0.000	0.000
78	A	109	ARG	1	0.899	0.949	25.760	0.510	0.510	0.000	0.000	0.000	0.000
79	A	110	ALA	0	0.037	0.019	24.235	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	111	VAL	0	-0.021	-0.008	24.031	0.075	0.075	0.000	0.000	0.000	0.000
81	A	112	SER	0	-0.009	-0.013	23.780	-0.078	-0.078	0.000	0.000	0.000	0.000
82	A	113	THR	0	-0.061	-0.059	22.169	0.064	0.064	0.000	0.000	0.000	0.000
83	A	114	HIS	0	-0.013	-0.021	23.791	0.006	0.006	0.000	0.000	0.000	0.000
84	A	115	PHE	0	0.012	-0.006	27.324	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	116	HIS	0	0.043	0.042	26.177	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	117	ASP	-1	-0.793	-0.906	26.397	-0.839	-0.839	0.000	0.000	0.000	0.000
87	A	118	ASP	-1	-0.854	-0.937	21.170	-1.445	-1.445	0.000	0.000	0.000	0.000
88	A	119	ARG	1	0.739	0.862	18.721	1.562	1.562	0.000	0.000	0.000	0.000
89	A	120	VAL	0	0.025	0.014	23.830	0.026	0.026	0.000	0.000	0.000	0.000
90	A	121	GLY	0	0.070	0.046	25.897	0.062	0.062	0.000	0.000	0.000	0.000
91	A	122	GLY	0	-0.067	-0.049	24.815	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	123	VAL	0	0.039	0.021	26.460	0.015	0.015	0.000	0.000	0.000	0.000
93	A	124	ASP	-1	-0.828	-0.913	28.288	-0.451	-0.451	0.000	0.000	0.000	0.000
94	A	125	VAL	0	-0.094	-0.042	25.473	0.045	0.045	0.000	0.000	0.000	0.000
95	A	126	LEU	0	-0.008	-0.005	23.253	0.036	0.036	0.000	0.000	0.000	0.000
96	A	127	ARG	1	0.786	0.870	27.250	0.528	0.528	0.000	0.000	0.000	0.000
97	A	128	ALA	0	-0.052	-0.026	30.621	0.041	0.041	0.000	0.000	0.000	0.000
98	A	129	ALA	0	-0.056	-0.023	27.267	0.040	0.040	0.000	0.000	0.000	0.000
99	A	130	GLY	0	-0.010	0.002	29.252	0.018	0.018	0.000	0.000	0.000	0.000
100	A	131	VAL	0	-0.035	-0.002	25.704	0.004	0.004	0.000	0.000	0.000	0.000
101	A	132	ALA	0	-0.019	-0.011	28.932	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	133	THR	0	0.036	0.018	27.804	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	134	TYR	0	-0.006	-0.014	28.611	0.060	0.060	0.000	0.000	0.000	0.000
104	A	135	ALA	0	0.060	0.024	28.599	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	136	SER	0	0.075	0.040	30.434	0.069	0.069	0.000	0.000	0.000	0.000
106	A	137	PRO	0	0.016	-0.008	32.707	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	138	SER	0	-0.062	-0.024	33.976	0.031	0.031	0.000	0.000	0.000	0.000
108	A	139	THR	0	0.032	-0.005	29.266	0.018	0.018	0.000	0.000	0.000	0.000
109	A	140	ARG	1	0.814	0.907	32.529	0.478	0.478	0.000	0.000	0.000	0.000
110	A	141	ARG	1	0.982	1.003	34.713	0.481	0.481	0.000	0.000	0.000	0.000
111	A	142	LEU	0	0.000	0.000	33.470	0.021	0.021	0.000	0.000	0.000	0.000
112	A	143	ALA	0	0.010	0.010	32.310	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	144	GLU	-1	-0.969	-0.991	34.057	-0.397	-0.397	0.000	0.000	0.000	0.000
114	A	145	VAL	0	-0.093	-0.050	37.715	0.021	0.021	0.000	0.000	0.000	0.000
115	A	146	GLU	-1	-0.942	-0.961	33.087	-0.584	-0.584	0.000	0.000	0.000	0.000
116	A	147	GLY	0	-0.040	-0.008	36.167	0.006	0.006	0.000	0.000	0.000	0.000
117	A	148	ASN	0	-0.058	-0.027	30.199	0.026	0.026	0.000	0.000	0.000	0.000
118	A	149	GLU	-1	-0.817	-0.902	29.457	-0.648	-0.648	0.000	0.000	0.000	0.000
119	A	150	ILE	0	0.044	0.026	31.599	-0.040	-0.040	0.000	0.000	0.000	0.000
120	A	151	PRO	0	-0.003	-0.001	29.520	0.034	0.034	0.000	0.000	0.000	0.000
121	A	152	THR	0	0.001	0.010	31.931	0.024	0.024	0.000	0.000	0.000	0.000
122	A	153	HIS	0	-0.018	-0.001	32.920	0.031	0.031	0.000	0.000	0.000	0.000
123	A	154	SER	0	0.010	-0.001	33.387	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	155	LEU	0	-0.056	-0.017	28.560	0.016	0.016	0.000	0.000	0.000	0.000
125	A	156	GLU	-1	-0.896	-0.970	33.172	-0.429	-0.429	0.000	0.000	0.000	0.000
126	A	157	GLY	0	-0.030	-0.016	34.514	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	158	LEU	0	-0.017	-0.010	29.682	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	159	SER	0	-0.033	-0.018	33.487	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	160	SER	0	-0.030	-0.007	36.054	0.011	0.011	0.000	0.000	0.000	0.000
130	A	161	SER	0	-0.006	-0.015	33.198	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	162	GLY	0	-0.035	-0.019	31.615	0.028	0.028	0.000	0.000	0.000	0.000
132	A	163	ASP	-1	-0.843	-0.899	32.518	-0.494	-0.494	0.000	0.000	0.000	0.000
133	A	164	ALA	0	-0.014	-0.021	29.568	-0.058	-0.058	0.000	0.000	0.000	0.000
134	A	165	VAL	0	-0.003	0.009	29.782	0.054	0.054	0.000	0.000	0.000	0.000
135	A	166	ARG	1	0.872	0.937	27.504	0.399	0.399	0.000	0.000	0.000	0.000
136	A	167	PHE	0	-0.024	-0.019	26.165	0.050	0.050	0.000	0.000	0.000	0.000
137	A	168	GLY	0	0.045	0.025	26.014	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	169	PRO	0	-0.015	0.010	21.855	0.036	0.036	0.000	0.000	0.000	0.000
139	A	170	VAL	0	-0.007	0.000	20.845	-0.055	-0.055	0.000	0.000	0.000	0.000
140	A	171	GLU	-1	-0.881	-0.914	23.434	-0.605	-0.605	0.000	0.000	0.000	0.000
141	A	172	LEU	0	-0.013	-0.008	24.128	-0.107	-0.107	0.000	0.000	0.000	0.000
142	A	173	PHE	0	0.031	0.004	25.774	0.073	0.073	0.000	0.000	0.000	0.000
143	A	174	TYR	0	0.008	-0.009	27.081	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	175	PRO	0	-0.022	0.004	26.188	0.049	0.049	0.000	0.000	0.000	0.000
145	A	176	GLY	0	0.097	0.042	29.091	0.041	0.041	0.000	0.000	0.000	0.000
146	A	177	ALA	0	-0.025	-0.004	30.061	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	178	ALA	0	0.012	-0.019	26.707	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	179	HIS	0	-0.046	-0.007	25.064	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	180	SER	0	-0.015	-0.037	27.192	0.009	0.009	0.000	0.000	0.000	0.000
150	A	181	THR	0	0.048	0.005	29.943	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	182	ASP	-1	-0.775	-0.847	30.506	-0.783	-0.783	0.000	0.000	0.000	0.000
152	A	183	ASN	0	-0.009	0.006	25.808	-0.037	-0.037	0.000	0.000	0.000	0.000
153	A	184	LEU	0	0.004	0.004	26.013	0.029	0.029	0.000	0.000	0.000	0.000
154	A	185	VAL	0	-0.062	-0.022	21.954	-0.099	-0.099	0.000	0.000	0.000	0.000
155	A	186	VAL	0	-0.003	-0.012	20.466	0.115	0.115	0.000	0.000	0.000	0.000
156	A	187	TYR	0	-0.026	-0.034	19.142	-0.195	-0.195	0.000	0.000	0.000	0.000
157	A	188	VAL	0	0.045	0.014	17.371	0.131	0.131	0.000	0.000	0.000	0.000
158	A	189	PRO	0	0.012	-0.003	18.967	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	190	SER	0	-0.036	-0.017	19.542	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	191	ALA	0	0.026	0.015	14.718	0.082	0.082	0.000	0.000	0.000	0.000
161	A	192	SER	0	-0.031	0.001	15.563	-0.141	-0.141	0.000	0.000	0.000	0.000
162	A	193	VAL	0	0.005	0.010	13.220	-0.182	-0.182	0.000	0.000	0.000	0.000
163	A	194	LEU	0	-0.011	-0.004	15.812	0.211	0.211	0.000	0.000	0.000	0.000
164	A	195	TYR	0	-0.035	-0.047	15.406	-0.334	-0.334	0.000	0.000	0.000	0.000
165	A	196	GLY	0	0.045	0.011	17.463	0.233	0.233	0.000	0.000	0.000	0.000
166	A	197	GLY	0	0.084	0.042	18.972	0.136	0.136	0.000	0.000	0.000	0.000
167	A	198	CYS	0	-0.070	-0.035	19.504	-0.201	-0.201	0.000	0.000	0.000	0.000
168	A	199	ALA	0	0.031	0.034	21.572	0.044	0.044	0.000	0.000	0.000	0.000
169	A	200	ILE	0	-0.027	-0.002	17.396	0.063	0.063	0.000	0.000	0.000	0.000
170	A	201	TYR	0	0.014	-0.006	18.257	-0.066	-0.066	0.000	0.000	0.000	0.000
171	A	202	GLU	-1	-0.815	-0.889	12.674	-3.585	-3.585	0.000	0.000	0.000	0.000
172	A	203	LEU	0	0.037	-0.009	13.491	0.292	0.292	0.000	0.000	0.000	0.000
173	A	204	SER	0	-0.032	-0.025	12.840	0.297	0.297	0.000	0.000	0.000	0.000
174	A	205	ARG	1	0.830	0.938	15.649	1.724	1.724	0.000	0.000	0.000	0.000
175	A	206	THR	0	0.030	0.001	18.797	0.045	0.045	0.000	0.000	0.000	0.000
176	A	207	SER	0	0.009	0.007	21.776	0.087	0.087	0.000	0.000	0.000	0.000
177	A	208	ALA	0	0.054	0.024	23.323	-0.110	-0.110	0.000	0.000	0.000	0.000
178	A	209	GLY	0	-0.015	-0.010	24.025	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	210	ASN	0	0.013	0.002	24.738	0.120	0.120	0.000	0.000	0.000	0.000
180	A	211	VAL	0	-0.005	-0.019	27.028	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	212	ALA	0	-0.015	-0.001	29.668	0.043	0.043	0.000	0.000	0.000	0.000
182	A	213	ASP	-1	-0.823	-0.905	30.962	-0.702	-0.702	0.000	0.000	0.000	0.000
183	A	214	ALA	0	-0.047	-0.013	29.664	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	215	ASP	-1	-0.855	-0.923	31.440	-0.565	-0.565	0.000	0.000	0.000	0.000
185	A	216	LEU	0	-0.039	-0.042	30.216	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	217	ALA	0	-0.049	-0.014	32.447	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	218	GLU	-1	-0.792	-0.874	32.864	-0.601	-0.601	0.000	0.000	0.000	0.000
188	A	219	TRP	0	-0.029	0.001	24.067	0.003	0.003	0.000	0.000	0.000	0.000
189	A	220	PRO	0	-0.056	-0.046	28.380	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	221	THR	0	0.034	0.024	29.220	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	222	SER	0	-0.003	-0.016	28.702	0.019	0.019	0.000	0.000	0.000	0.000
192	A	223	ILE	0	-0.028	-0.015	23.901	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	224	GLU	-1	-0.959	-0.967	26.034	-0.644	-0.644	0.000	0.000	0.000	0.000
194	A	225	ARG	1	0.784	0.859	28.464	0.653	0.653	0.000	0.000	0.000	0.000
195	A	226	ILE	0	-0.004	0.006	22.251	0.004	0.004	0.000	0.000	0.000	0.000
196	A	227	GLN	0	-0.035	-0.022	23.135	-0.065	-0.065	0.000	0.000	0.000	0.000
197	A	228	GLN	0	-0.075	-0.049	25.108	0.058	0.058	0.000	0.000	0.000	0.000
198	A	229	HIS	1	0.841	0.940	26.556	0.769	0.769	0.000	0.000	0.000	0.000
199	A	230	TYR	0	-0.054	-0.053	21.937	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	231	PRO	0	-0.011	-0.006	22.145	-0.101	-0.101	0.000	0.000	0.000	0.000
201	A	232	GLU	-1	-0.830	-0.906	21.585	-0.853	-0.853	0.000	0.000	0.000	0.000
202	A	233	ALA	0	-0.018	0.005	17.996	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	234	GLN	0	-0.078	-0.048	14.633	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	235	PHE	0	-0.022	-0.011	7.396	-0.317	-0.317	0.000	0.000	0.000	0.000
205	A	236	VAL	0	0.021	0.010	12.882	0.215	0.215	0.000	0.000	0.000	0.000
206	A	237	ILE	0	0.006	-0.005	11.518	-0.504	-0.504	0.000	0.000	0.000	0.000
207	A	238	PRO	0	0.008	0.029	12.710	0.426	0.426	0.000	0.000	0.000	0.000
208	A	239	GLY	0	0.051	0.018	14.942	-0.279	-0.279	0.000	0.000	0.000	0.000
209	A	240	HIS	1	0.740	0.836	15.631	1.974	1.974	0.000	0.000	0.000	0.000
210	A	241	GLY	0	0.056	0.040	12.466	0.177	0.177	0.000	0.000	0.000	0.000
211	A	242	LEU	0	-0.010	-0.006	7.059	-0.534	-0.534	0.000	0.000	0.000	0.000
212	A	243	PRO	0	-0.006	-0.008	7.800	0.811	0.811	0.000	0.000	0.000	0.000
213	A	244	GLY	0	-0.012	-0.006	9.726	-0.405	-0.405	0.000	0.000	0.000	0.000
214	A	245	GLY	0	0.056	0.041	11.487	0.146	0.146	0.000	0.000	0.000	0.000
215	A	246	LEU	0	0.052	0.014	14.557	-0.058	-0.058	0.000	0.000	0.000	0.000
216	A	247	ASP	-1	-0.913	-0.947	16.650	-1.387	-1.387	0.000	0.000	0.000	0.000
217	A	248	LEU	0	0.002	0.005	13.477	0.109	0.109	0.000	0.000	0.000	0.000
218	A	249	LEU	0	0.033	0.042	17.626	0.090	0.090	0.000	0.000	0.000	0.000
219	A	250	LYS	1	0.915	0.977	21.118	0.990	0.990	0.000	0.000	0.000	0.000
220	A	251	HIS	0	-0.013	-0.007	18.832	0.185	0.185	0.000	0.000	0.000	0.000
221	A	252	THR	0	0.010	-0.007	20.117	0.050	0.050	0.000	0.000	0.000	0.000
222	A	253	THR	0	0.003	-0.010	22.324	0.126	0.126	0.000	0.000	0.000	0.000
223	A	254	ASN	0	-0.059	-0.037	24.142	0.146	0.146	0.000	0.000	0.000	0.000
224	A	255	VAL	0	-0.003	0.015	22.150	0.086	0.086	0.000	0.000	0.000	0.000
225	A	256	VAL	0	0.065	0.034	25.429	0.067	0.067	0.000	0.000	0.000	0.000
226	A	257	LYS	1	0.919	0.971	27.767	0.765	0.765	0.000	0.000	0.000	0.000
227	A	258	ALA	0	-0.022	-0.007	28.028	0.055	0.055	0.000	0.000	0.000	0.000
228	A	259	HIS	0	0.017	0.011	28.713	0.028	0.028	0.000	0.000	0.000	0.000
229	A	260	THR	0	-0.033	-0.026	30.623	0.049	0.049	0.000	0.000	0.000	0.000
230	A	261	ASN	0	-0.082	-0.040	33.396	0.045	0.045	0.000	0.000	0.000	0.000
231	A	262	ARG	1	0.866	0.939	33.102	0.640	0.640	0.000	0.000	0.000	0.000
232	A	263	SER	-1	-0.940	-0.962	35.177	-0.462	-0.462	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:GLU)