FMO DATABASE

FMODB ID: LV569

Calculation Name: 6ID6-A-Xray547

Preferred Name:

Target Type:

Ligand Name: triethylene glycol | magnesium ion

Ligand 3-letter code: PGE | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6ID6

Chain ID: A

ChEMBL ID:

UniProt ID: P9WFI5

Base Structure: X-ray

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	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4335825.146995
FMO2-HF: Nuclear repulsion	4220838.397244
FMO2-HF: Total energy	-114986.749752
FMO2-MP2: Total energy	-115326.439573

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:11:GLY)

Summations of interaction energy for fragment #1(A:11:GLY)

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.
-142.455	-139.214	0.03	-1.728	-1.543	-0.012

Interaction energy analysis for fragmet #1(A:11:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.894

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	13	SER	0	-0.051	-0.012	2.947	8.767	11.072	0.002	-1.074	-1.233	-0.006
4	A	14	TRP	0	-0.014	-0.017	3.148	-15.598	-14.662	0.028	-0.654	-0.310	-0.006
5	A	15	ASP	-1	-0.806	-0.869	5.770	-29.875	-29.875	0.000	0.000	0.000	0.000
6	A	16	LEU	0	0.025	0.000	8.431	-1.762	-1.762	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.017	0.040	11.104	0.294	0.294	0.000	0.000	0.000	0.000
8	A	18	SER	0	-0.022	-0.049	6.079	-0.190	-0.190	0.000	0.000	0.000	0.000
9	A	19	SER	0	-0.095	-0.047	7.269	-2.775	-2.775	0.000	0.000	0.000	0.000
10	A	20	VAL	0	-0.022	-0.002	8.940	1.642	1.642	0.000	0.000	0.000	0.000
11	A	21	GLY	0	0.021	0.020	11.410	-0.833	-0.833	0.000	0.000	0.000	0.000
12	A	22	LEU	0	0.051	0.014	11.307	1.872	1.872	0.000	0.000	0.000	0.000
13	A	23	THR	0	0.040	0.012	13.889	0.956	0.956	0.000	0.000	0.000	0.000
14	A	24	ALA	0	0.021	0.009	16.074	1.148	1.148	0.000	0.000	0.000	0.000
15	A	25	THR	0	0.012	-0.009	14.735	0.931	0.931	0.000	0.000	0.000	0.000
16	A	26	MET	0	-0.028	0.002	17.452	0.829	0.829	0.000	0.000	0.000	0.000
17	A	27	VAL	0	-0.006	-0.009	19.647	0.823	0.823	0.000	0.000	0.000	0.000
18	A	28	ALA	0	-0.024	0.005	20.476	0.712	0.712	0.000	0.000	0.000	0.000
19	A	29	ALA	0	0.041	0.004	21.059	0.615	0.615	0.000	0.000	0.000	0.000
20	A	30	ALA	0	0.028	0.018	22.924	0.568	0.568	0.000	0.000	0.000	0.000
21	A	31	ARG	1	0.813	0.887	22.933	13.538	13.538	0.000	0.000	0.000	0.000
22	A	32	ALA	0	-0.041	-0.012	25.550	0.459	0.459	0.000	0.000	0.000	0.000
23	A	33	VAL	0	-0.014	-0.001	26.807	0.405	0.405	0.000	0.000	0.000	0.000
24	A	34	ALA	0	0.006	0.001	29.126	0.415	0.415	0.000	0.000	0.000	0.000
25	A	35	GLY	0	-0.029	-0.017	30.605	0.380	0.380	0.000	0.000	0.000	0.000
26	A	36	ARG	1	0.828	0.910	28.238	11.083	11.083	0.000	0.000	0.000	0.000
27	A	37	ALA	0	0.016	0.024	34.122	0.231	0.231	0.000	0.000	0.000	0.000
28	A	38	PRO	0	-0.026	-0.034	36.273	0.100	0.100	0.000	0.000	0.000	0.000
29	A	39	GLY	0	-0.011	-0.001	40.059	0.076	0.076	0.000	0.000	0.000	0.000
30	A	40	ALA	0	-0.007	0.012	35.196	0.016	0.016	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.012	-0.007	35.944	0.078	0.078	0.000	0.000	0.000	0.000
32	A	42	VAL	0	-0.037	-0.026	32.309	0.065	0.065	0.000	0.000	0.000	0.000
33	A	43	ASN	0	0.037	0.020	31.694	-0.419	-0.419	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.748	-0.831	26.365	-12.048	-12.048	0.000	0.000	0.000	0.000
35	A	45	GLN	0	0.042	0.008	28.255	-0.398	-0.398	0.000	0.000	0.000	0.000
36	A	46	PHE	0	-0.015	-0.024	25.519	-0.092	-0.092	0.000	0.000	0.000	0.000
37	A	47	ALA	0	-0.007	0.010	23.600	-0.612	-0.612	0.000	0.000	0.000	0.000
38	A	48	GLU	-1	-0.834	-0.934	22.707	-12.336	-12.336	0.000	0.000	0.000	0.000
39	A	49	PRO	0	-0.068	-0.030	22.796	-0.539	-0.539	0.000	0.000	0.000	0.000
40	A	50	LEU	0	0.018	0.010	20.044	-0.645	-0.645	0.000	0.000	0.000	0.000
41	A	51	VAL	0	0.026	0.002	18.360	-1.094	-1.094	0.000	0.000	0.000	0.000
42	A	52	ARG	1	0.893	0.949	18.022	12.105	12.105	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.028	-0.006	18.140	-0.326	-0.326	0.000	0.000	0.000	0.000
44	A	54	VAL	0	-0.032	-0.016	12.985	-1.012	-1.012	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.012	0.019	13.450	-1.588	-1.588	0.000	0.000	0.000	0.000
46	A	56	VAL	0	-0.011	-0.011	12.111	-0.220	-0.220	0.000	0.000	0.000	0.000
47	A	57	ASP	-1	-0.795	-0.886	14.776	-14.704	-14.704	0.000	0.000	0.000	0.000
48	A	58	PHE	0	0.015	0.022	17.678	0.857	0.857	0.000	0.000	0.000	0.000
49	A	59	PHE	0	0.045	0.004	15.164	0.784	0.784	0.000	0.000	0.000	0.000
50	A	60	VAL	0	0.003	0.007	18.215	0.741	0.741	0.000	0.000	0.000	0.000
51	A	61	ARG	1	0.857	0.924	20.593	14.958	14.958	0.000	0.000	0.000	0.000
52	A	62	MET	0	-0.025	0.004	22.443	0.358	0.358	0.000	0.000	0.000	0.000
53	A	63	ALA	0	-0.021	-0.013	22.591	0.535	0.535	0.000	0.000	0.000	0.000
54	A	64	SER	0	-0.029	-0.027	24.514	0.624	0.624	0.000	0.000	0.000	0.000
55	A	65	GLY	0	-0.023	-0.010	26.781	0.481	0.481	0.000	0.000	0.000	0.000
56	A	66	GLU	-1	-0.935	-0.963	26.037	-12.086	-12.086	0.000	0.000	0.000	0.000
57	A	67	LEU	0	-0.082	-0.042	24.163	0.002	0.002	0.000	0.000	0.000	0.000
58	A	68	ASP	-1	-0.784	-0.889	27.335	-9.457	-9.457	0.000	0.000	0.000	0.000
59	A	69	PRO	0	-0.054	-0.049	30.474	0.011	0.011	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.879	-0.937	32.025	-8.534	-8.534	0.000	0.000	0.000	0.000
61	A	71	GLU	-1	-0.997	-0.988	32.290	-9.361	-9.361	0.000	0.000	0.000	0.000
62	A	72	LEU	0	-0.105	-0.039	27.971	-0.206	-0.206	0.000	0.000	0.000	0.000
63	A	73	ALA	0	0.000	0.009	31.202	0.364	0.364	0.000	0.000	0.000	0.000
64	A	74	GLU	-1	-0.872	-0.951	32.529	-8.860	-8.860	0.000	0.000	0.000	0.000
65	A	75	ASP	-1	-0.859	-0.924	30.875	-10.312	-10.312	0.000	0.000	0.000	0.000
66	A	76	GLU	-1	-0.883	-0.934	27.736	-11.704	-11.704	0.000	0.000	0.000	0.000
67	A	77	ALA	0	0.017	0.016	29.616	-0.234	-0.234	0.000	0.000	0.000	0.000
68	A	78	ASN	0	-0.048	-0.026	32.083	0.105	0.105	0.000	0.000	0.000	0.000
69	A	79	GLY	0	0.043	0.021	29.612	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	80	LEU	0	-0.031	-0.015	26.288	-0.254	-0.254	0.000	0.000	0.000	0.000
71	A	81	ARG	1	0.846	0.912	28.953	9.011	9.011	0.000	0.000	0.000	0.000
72	A	82	ARG	1	0.847	0.915	31.944	9.060	9.060	0.000	0.000	0.000	0.000
73	A	83	PHE	0	-0.007	-0.008	22.977	-0.145	-0.145	0.000	0.000	0.000	0.000
74	A	84	ALA	0	0.011	0.002	28.876	-0.147	-0.147	0.000	0.000	0.000	0.000
75	A	85	ASP	-1	-0.768	-0.875	30.153	-8.997	-8.997	0.000	0.000	0.000	0.000
76	A	86	ALA	0	0.001	-0.004	29.683	0.118	0.118	0.000	0.000	0.000	0.000
77	A	87	MET	0	-0.047	-0.024	26.110	-0.223	-0.223	0.000	0.000	0.000	0.000
78	A	88	ALA	0	0.018	0.034	29.286	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	89	ILE	0	0.006	-0.005	32.602	0.125	0.125	0.000	0.000	0.000	0.000
80	A	90	ARG	1	0.824	0.924	23.671	12.506	12.506	0.000	0.000	0.000	0.000
81	A	91	THR	0	-0.043	-0.046	29.132	-0.184	-0.184	0.000	0.000	0.000	0.000
82	A	92	HIS	0	0.011	0.004	30.754	0.232	0.232	0.000	0.000	0.000	0.000
83	A	93	TYR	0	0.024	0.005	33.344	0.285	0.285	0.000	0.000	0.000	0.000
84	A	94	PHE	0	0.012	-0.016	28.870	0.148	0.148	0.000	0.000	0.000	0.000
85	A	95	ASP	-1	-0.766	-0.847	31.550	-10.195	-10.195	0.000	0.000	0.000	0.000
86	A	96	ASN	0	-0.026	-0.033	33.761	0.309	0.309	0.000	0.000	0.000	0.000
87	A	97	PHE	0	0.020	0.032	33.369	0.232	0.232	0.000	0.000	0.000	0.000
88	A	98	PHE	0	0.033	0.009	30.004	0.200	0.200	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.020	0.010	35.803	0.208	0.208	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.825	-0.896	38.885	-7.501	-7.501	0.000	0.000	0.000	0.000
91	A	101	ALA	0	0.022	0.016	37.529	0.203	0.203	0.000	0.000	0.000	0.000
92	A	102	THR	0	-0.074	-0.055	37.251	0.212	0.212	0.000	0.000	0.000	0.000
93	A	103	ARG	1	0.820	0.906	40.113	7.641	7.641	0.000	0.000	0.000	0.000
94	A	104	ALA	0	-0.014	0.004	42.754	0.217	0.217	0.000	0.000	0.000	0.000
95	A	105	GLY	0	-0.003	-0.006	43.715	0.059	0.059	0.000	0.000	0.000	0.000
96	A	106	ILE	0	-0.021	-0.002	37.507	0.030	0.030	0.000	0.000	0.000	0.000
97	A	107	ARG	1	0.837	0.902	38.552	7.770	7.770	0.000	0.000	0.000	0.000
98	A	108	GLN	0	0.061	0.036	33.756	-0.228	-0.228	0.000	0.000	0.000	0.000
99	A	109	ALA	0	0.005	0.001	32.247	0.100	0.100	0.000	0.000	0.000	0.000
100	A	110	VAL	0	0.001	-0.003	27.151	-0.206	-0.206	0.000	0.000	0.000	0.000
101	A	111	ILE	0	-0.012	0.001	24.338	0.147	0.147	0.000	0.000	0.000	0.000
102	A	112	LEU	0	-0.001	-0.013	23.590	-0.425	-0.425	0.000	0.000	0.000	0.000
103	A	113	ALA	0	-0.013	-0.005	19.206	0.051	0.051	0.000	0.000	0.000	0.000
104	A	114	SER	0	-0.033	-0.029	20.384	-0.228	-0.228	0.000	0.000	0.000	0.000
105	A	115	GLY	0	0.083	0.035	17.619	0.396	0.396	0.000	0.000	0.000	0.000
106	A	116	LEU	0	-0.043	-0.029	17.067	0.134	0.134	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.803	-0.882	20.377	-11.450	-11.450	0.000	0.000	0.000	0.000
108	A	118	SER	0	0.041	-0.008	23.955	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	119	ARG	1	0.786	0.864	26.257	11.753	11.753	0.000	0.000	0.000	0.000
110	A	120	ALA	0	0.015	0.006	27.401	0.439	0.439	0.000	0.000	0.000	0.000
111	A	121	TYR	0	0.016	-0.001	25.094	0.028	0.028	0.000	0.000	0.000	0.000
112	A	122	ARG	1	0.780	0.867	28.874	10.829	10.829	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.013	0.025	32.364	0.300	0.300	0.000	0.000	0.000	0.000
114	A	124	ARG	1	0.842	0.913	34.560	8.376	8.376	0.000	0.000	0.000	0.000
115	A	125	TRP	0	0.077	0.038	31.117	0.232	0.232	0.000	0.000	0.000	0.000
116	A	126	PRO	0	-0.020	0.001	37.336	0.136	0.136	0.000	0.000	0.000	0.000
117	A	127	ALA	0	0.034	0.024	39.341	-0.194	-0.194	0.000	0.000	0.000	0.000
118	A	128	GLY	0	-0.008	-0.014	39.900	0.132	0.132	0.000	0.000	0.000	0.000
119	A	129	THR	0	-0.058	-0.038	35.193	0.036	0.036	0.000	0.000	0.000	0.000
120	A	130	ILE	0	-0.027	-0.002	31.783	-0.070	-0.070	0.000	0.000	0.000	0.000
121	A	131	VAL	0	-0.026	-0.006	28.379	0.021	0.021	0.000	0.000	0.000	0.000
122	A	132	PHE	0	0.020	-0.001	27.542	-0.296	-0.296	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.782	-0.856	22.894	-13.553	-13.553	0.000	0.000	0.000	0.000
124	A	134	VAL	0	0.013	0.005	21.205	-0.151	-0.151	0.000	0.000	0.000	0.000
125	A	135	ASP	-1	-0.795	-0.899	16.369	-18.899	-18.899	0.000	0.000	0.000	0.000
126	A	136	GLN	0	0.010	0.004	10.645	-1.530	-1.530	0.000	0.000	0.000	0.000
127	A	137	PRO	0	0.004	-0.015	13.569	-0.051	-0.051	0.000	0.000	0.000	0.000
128	A	138	GLN	0	0.030	0.022	7.375	-0.654	-0.654	0.000	0.000	0.000	0.000
129	A	139	VAL	0	0.047	0.036	12.432	0.419	0.419	0.000	0.000	0.000	0.000
130	A	140	ILE	0	-0.009	-0.001	14.525	1.257	1.257	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.910	-0.948	14.948	-18.062	-18.062	0.000	0.000	0.000	0.000
132	A	142	PHE	0	-0.007	-0.006	13.956	0.959	0.959	0.000	0.000	0.000	0.000
133	A	143	LYS	1	0.794	0.907	15.994	15.592	15.592	0.000	0.000	0.000	0.000
134	A	144	THR	0	-0.028	-0.022	19.259	1.171	1.171	0.000	0.000	0.000	0.000
135	A	145	THR	0	-0.036	-0.021	17.525	1.042	1.042	0.000	0.000	0.000	0.000
136	A	146	THR	0	-0.020	-0.013	18.214	0.494	0.494	0.000	0.000	0.000	0.000
137	A	147	LEU	0	-0.033	-0.018	20.798	0.617	0.617	0.000	0.000	0.000	0.000
138	A	148	ALA	0	0.002	0.007	23.829	0.582	0.582	0.000	0.000	0.000	0.000
139	A	149	GLY	0	-0.018	-0.006	23.645	0.499	0.499	0.000	0.000	0.000	0.000
140	A	150	LEU	0	-0.062	-0.033	23.468	0.318	0.318	0.000	0.000	0.000	0.000
141	A	151	GLY	0	-0.028	-0.003	26.587	0.441	0.441	0.000	0.000	0.000	0.000
142	A	152	ALA	0	-0.037	-0.011	27.344	0.449	0.449	0.000	0.000	0.000	0.000
143	A	153	ALA	0	0.002	-0.005	28.307	-0.318	-0.318	0.000	0.000	0.000	0.000
144	A	154	PRO	0	-0.002	-0.010	28.363	0.052	0.052	0.000	0.000	0.000	0.000
145	A	155	THR	0	-0.080	-0.042	30.792	0.235	0.235	0.000	0.000	0.000	0.000
146	A	156	THR	0	-0.050	-0.050	31.415	0.452	0.452	0.000	0.000	0.000	0.000
147	A	157	ASP	-1	-0.818	-0.867	32.292	-9.929	-9.929	0.000	0.000	0.000	0.000
148	A	158	ARG	1	0.867	0.913	22.317	13.206	13.206	0.000	0.000	0.000	0.000
149	A	159	ARG	1	0.778	0.871	27.222	9.747	9.747	0.000	0.000	0.000	0.000
150	A	160	THR	0	-0.002	-0.001	21.718	0.136	0.136	0.000	0.000	0.000	0.000
151	A	161	VAL	0	-0.010	-0.004	22.218	0.125	0.125	0.000	0.000	0.000	0.000
152	A	162	ALA	0	0.007	0.010	17.607	-0.402	-0.402	0.000	0.000	0.000	0.000
153	A	163	VAL	0	-0.017	-0.019	17.936	-0.419	-0.419	0.000	0.000	0.000	0.000
154	A	164	ASP	-1	-0.748	-0.827	14.834	-19.654	-19.654	0.000	0.000	0.000	0.000
155	A	165	LEU	0	0.044	0.009	17.197	0.734	0.734	0.000	0.000	0.000	0.000
156	A	166	ARG	1	0.803	0.864	15.614	19.588	19.588	0.000	0.000	0.000	0.000
157	A	167	ASP	-1	-0.895	-0.936	16.811	-17.698	-17.698	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.859	-0.922	20.032	-11.560	-11.560	0.000	0.000	0.000	0.000
159	A	169	TRP	0	0.016	0.002	21.726	0.191	0.191	0.000	0.000	0.000	0.000
160	A	170	PRO	0	0.001	0.002	23.423	0.258	0.258	0.000	0.000	0.000	0.000
161	A	171	THR	0	-0.009	-0.028	26.638	0.479	0.479	0.000	0.000	0.000	0.000
162	A	172	ALA	0	-0.047	-0.028	23.561	0.214	0.214	0.000	0.000	0.000	0.000
163	A	173	LEU	0	-0.008	0.007	25.509	0.031	0.031	0.000	0.000	0.000	0.000
164	A	174	GLN	0	0.007	0.003	27.415	0.188	0.188	0.000	0.000	0.000	0.000
165	A	175	LYS	1	0.916	0.959	25.363	12.329	12.329	0.000	0.000	0.000	0.000
166	A	176	ALA	0	-0.015	0.006	26.844	0.107	0.107	0.000	0.000	0.000	0.000
167	A	177	GLY	0	-0.028	-0.026	28.873	0.204	0.204	0.000	0.000	0.000	0.000
168	A	178	PHE	0	-0.042	-0.009	30.831	0.215	0.215	0.000	0.000	0.000	0.000
169	A	179	ASP	-1	-0.817	-0.908	32.806	-8.130	-8.130	0.000	0.000	0.000	0.000
170	A	180	ASN	0	-0.005	-0.009	35.048	0.154	0.154	0.000	0.000	0.000	0.000
171	A	181	ALA	0	0.013	0.015	36.719	0.125	0.125	0.000	0.000	0.000	0.000
172	A	182	GLN	0	-0.086	-0.046	38.346	0.210	0.210	0.000	0.000	0.000	0.000
173	A	183	ARG	1	0.813	0.904	38.589	7.309	7.309	0.000	0.000	0.000	0.000
174	A	184	THR	0	0.032	0.020	33.133	-0.104	-0.104	0.000	0.000	0.000	0.000
175	A	185	ALA	0	-0.023	-0.004	34.858	0.117	0.117	0.000	0.000	0.000	0.000
176	A	186	TRP	0	0.007	-0.016	28.501	-0.460	-0.460	0.000	0.000	0.000	0.000
177	A	187	ILE	0	-0.015	-0.006	27.369	0.243	0.243	0.000	0.000	0.000	0.000
178	A	188	ALA	0	0.018	0.008	25.357	-0.420	-0.420	0.000	0.000	0.000	0.000
179	A	189	GLU	-1	-0.777	-0.849	24.969	-11.834	-11.834	0.000	0.000	0.000	0.000
180	A	190	GLY	0	-0.030	-0.032	23.230	-0.609	-0.609	0.000	0.000	0.000	0.000
181	A	191	LEU	0	0.001	0.001	20.249	-0.721	-0.721	0.000	0.000	0.000	0.000
182	A	192	LEU	0	0.034	0.004	22.161	-0.420	-0.420	0.000	0.000	0.000	0.000
183	A	193	GLY	0	0.026	0.020	24.277	0.102	0.102	0.000	0.000	0.000	0.000
184	A	194	TYR	0	-0.042	-0.024	18.501	-0.179	-0.179	0.000	0.000	0.000	0.000
185	A	195	LEU	0	-0.063	-0.017	19.418	-0.833	-0.833	0.000	0.000	0.000	0.000
186	A	196	SER	0	0.021	-0.010	21.895	0.312	0.312	0.000	0.000	0.000	0.000
187	A	197	ALA	0	0.042	0.025	23.818	0.091	0.091	0.000	0.000	0.000	0.000
188	A	198	GLU	-1	-0.819	-0.899	25.224	-11.900	-11.900	0.000	0.000	0.000	0.000
189	A	199	ALA	0	-0.041	-0.028	21.898	0.010	0.010	0.000	0.000	0.000	0.000
190	A	200	GLN	0	-0.027	-0.003	23.923	-0.269	-0.269	0.000	0.000	0.000	0.000
191	A	201	ASP	-1	-0.833	-0.927	26.312	-10.115	-10.115	0.000	0.000	0.000	0.000
192	A	202	ARG	1	0.899	0.953	22.221	13.827	13.827	0.000	0.000	0.000	0.000
193	A	203	LEU	0	-0.019	-0.002	23.684	0.044	0.044	0.000	0.000	0.000	0.000
194	A	204	LEU	0	0.009	0.005	26.848	0.268	0.268	0.000	0.000	0.000	0.000
195	A	205	ASP	-1	-0.834	-0.889	30.161	-9.527	-9.527	0.000	0.000	0.000	0.000
196	A	206	GLN	0	-0.009	-0.012	24.588	0.041	0.041	0.000	0.000	0.000	0.000
197	A	207	ILE	0	0.010	0.021	28.079	0.161	0.161	0.000	0.000	0.000	0.000
198	A	208	THR	0	-0.034	-0.010	31.108	0.360	0.360	0.000	0.000	0.000	0.000
199	A	209	ALA	0	-0.031	-0.013	32.582	0.248	0.248	0.000	0.000	0.000	0.000
200	A	210	GLN	0	-0.089	-0.054	28.509	0.033	0.033	0.000	0.000	0.000	0.000
201	A	211	SER	0	0.000	-0.011	33.945	0.001	0.001	0.000	0.000	0.000	0.000
202	A	212	VAL	0	0.005	0.029	36.657	0.159	0.159	0.000	0.000	0.000	0.000
203	A	213	PRO	0	0.032	0.013	40.421	-0.111	-0.111	0.000	0.000	0.000	0.000
204	A	214	GLY	0	-0.004	-0.003	42.751	0.068	0.068	0.000	0.000	0.000	0.000
205	A	215	SER	0	-0.045	-0.035	36.992	-0.107	-0.107	0.000	0.000	0.000	0.000
206	A	216	GLN	0	-0.056	-0.028	37.203	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	217	PHE	0	-0.002	-0.009	29.051	-0.245	-0.245	0.000	0.000	0.000	0.000
208	A	218	ALA	0	0.018	0.021	32.157	0.286	0.286	0.000	0.000	0.000	0.000
209	A	219	THR	0	-0.029	-0.031	27.712	-0.452	-0.452	0.000	0.000	0.000	0.000
210	A	220	GLU	-1	-0.771	-0.894	26.750	-11.717	-11.717	0.000	0.000	0.000	0.000
211	A	221	VAL	0	-0.041	-0.019	29.394	-0.222	-0.222	0.000	0.000	0.000	0.000
212	A	222	LEU	0	0.016	0.007	25.749	0.230	0.230	0.000	0.000	0.000	0.000
213	A	223	ARG	1	0.885	0.928	30.082	8.534	8.534	0.000	0.000	0.000	0.000
214	A	224	ASP	-1	-0.808	-0.881	32.516	-8.922	-8.922	0.000	0.000	0.000	0.000
215	A	225	ILE	0	0.032	0.015	25.786	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	226	ASN	0	0.008	0.006	29.351	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	227	ARG	1	0.905	0.904	26.886	11.152	11.152	0.000	0.000	0.000	0.000
218	A	228	LEU	0	-0.052	0.001	32.213	0.105	0.105	0.000	0.000	0.000	0.000
219	A	229	ASN	0	0.010	-0.006	32.547	0.333	0.333	0.000	0.000	0.000	0.000
220	A	230	GLU	-1	-0.781	-0.842	26.953	-11.696	-11.696	0.000	0.000	0.000	0.000
221	A	231	GLU	-1	-0.880	-0.963	29.267	-11.161	-11.161	0.000	0.000	0.000	0.000
222	A	232	GLU	-1	-0.904	-0.919	30.923	-9.164	-9.164	0.000	0.000	0.000	0.000
223	A	233	LEU	0	-0.005	0.001	28.348	-0.188	-0.188	0.000	0.000	0.000	0.000
224	A	234	ARG	1	0.865	0.910	22.649	12.481	12.481	0.000	0.000	0.000	0.000
225	A	235	GLY	0	-0.040	-0.014	26.665	-0.302	-0.302	0.000	0.000	0.000	0.000
226	A	236	ARG	1	0.802	0.888	28.679	9.583	9.583	0.000	0.000	0.000	0.000
227	A	237	MET	0	-0.049	-0.002	23.272	-0.412	-0.412	0.000	0.000	0.000	0.000
228	A	238	ARG	1	0.942	0.970	23.690	11.094	11.094	0.000	0.000	0.000	0.000
229	A	239	ARG	1	0.837	0.915	24.726	10.015	10.015	0.000	0.000	0.000	0.000
230	A	240	LEU	0	0.024	0.017	22.948	-0.071	-0.071	0.000	0.000	0.000	0.000
231	A	241	ALA	0	0.040	0.010	20.329	-0.309	-0.309	0.000	0.000	0.000	0.000
232	A	242	GLU	-1	-0.929	-0.952	21.274	-12.043	-12.043	0.000	0.000	0.000	0.000
233	A	243	ARG	1	0.822	0.895	23.792	10.736	10.736	0.000	0.000	0.000	0.000
234	A	244	PHE	0	0.003	-0.008	19.205	-0.045	-0.045	0.000	0.000	0.000	0.000
235	A	245	ARG	1	0.980	1.001	18.727	14.517	14.517	0.000	0.000	0.000	0.000
236	A	246	ARG	1	0.829	0.903	20.550	11.277	11.277	0.000	0.000	0.000	0.000
237	A	247	HIS	1	0.804	0.890	22.163	12.730	12.730	0.000	0.000	0.000	0.000
238	A	248	GLY	0	0.016	0.018	18.787	-0.128	-0.128	0.000	0.000	0.000	0.000
239	A	249	LEU	0	-0.053	-0.016	14.559	-1.258	-1.258	0.000	0.000	0.000	0.000
240	A	250	ASP	-1	-0.946	-0.978	13.695	-19.484	-19.484	0.000	0.000	0.000	0.000
241	A	251	LEU	0	0.000	-0.016	14.124	-1.387	-1.387	0.000	0.000	0.000	0.000
242	A	252	ASP	-1	-0.823	-0.889	16.269	-14.597	-14.597	0.000	0.000	0.000	0.000
243	A	253	MET	0	-0.001	-0.003	17.636	-0.853	-0.853	0.000	0.000	0.000	0.000
244	A	254	SER	0	-0.036	-0.055	19.939	0.379	0.379	0.000	0.000	0.000	0.000
245	A	255	GLY	0	-0.005	-0.003	17.777	0.499	0.499	0.000	0.000	0.000	0.000
246	A	256	LEU	0	-0.049	-0.018	14.459	-0.629	-0.629	0.000	0.000	0.000	0.000
247	A	257	VAL	0	-0.012	0.001	18.085	0.099	0.099	0.000	0.000	0.000	0.000
248	A	258	TYR	0	-0.030	-0.008	18.078	0.350	0.350	0.000	0.000	0.000	0.000
249	A	259	PHE	0	-0.002	-0.008	23.752	0.452	0.452	0.000	0.000	0.000	0.000
250	A	260	GLY	0	-0.068	-0.035	26.536	0.408	0.408	0.000	0.000	0.000	0.000
251	A	261	ASP	-1	-0.895	-0.949	28.214	-9.339	-9.339	0.000	0.000	0.000	0.000
252	A	262	ARG	1	0.824	0.894	25.040	11.390	11.390	0.000	0.000	0.000	0.000
253	A	263	THR	0	0.013	0.031	31.250	0.407	0.407	0.000	0.000	0.000	0.000
254	A	264	ASP	-1	-0.777	-0.857	32.152	-9.388	-9.388	0.000	0.000	0.000	0.000
255	A	265	ALA	0	0.073	0.019	30.962	0.161	0.161	0.000	0.000	0.000	0.000
256	A	266	ARG	1	0.811	0.862	32.971	8.826	8.826	0.000	0.000	0.000	0.000
257	A	267	THR	0	-0.020	0.001	36.556	0.208	0.208	0.000	0.000	0.000	0.000
258	A	268	TYR	0	0.048	0.006	32.413	0.224	0.224	0.000	0.000	0.000	0.000
259	A	269	LEU	0	-0.026	-0.014	33.666	0.082	0.082	0.000	0.000	0.000	0.000
260	A	270	ALA	0	-0.027	-0.009	36.681	0.168	0.168	0.000	0.000	0.000	0.000
261	A	271	ASP	-1	-0.914	-0.955	38.560	-7.824	-7.824	0.000	0.000	0.000	0.000
262	A	272	HIS	1	0.770	0.890	34.366	9.125	9.125	0.000	0.000	0.000	0.000
263	A	273	GLY	0	0.028	0.020	38.796	0.004	0.004	0.000	0.000	0.000	0.000
264	A	274	TRP	0	-0.029	-0.035	35.275	0.158	0.158	0.000	0.000	0.000	0.000
265	A	275	ARG	1	0.813	0.887	40.481	7.250	7.250	0.000	0.000	0.000	0.000
266	A	276	THR	0	-0.007	-0.018	37.540	-0.216	-0.216	0.000	0.000	0.000	0.000
267	A	277	ALA	0	0.015	0.011	39.391	0.247	0.247	0.000	0.000	0.000	0.000
268	A	278	SER	0	-0.009	-0.010	38.069	-0.305	-0.305	0.000	0.000	0.000	0.000
269	A	279	ALA	0	0.019	0.019	37.698	0.254	0.254	0.000	0.000	0.000	0.000
270	A	280	SER	0	-0.035	-0.040	36.975	-0.312	-0.312	0.000	0.000	0.000	0.000
271	A	281	THR	0	0.032	-0.005	33.916	-0.059	-0.059	0.000	0.000	0.000	0.000
272	A	282	THR	0	-0.020	-0.030	36.392	0.106	0.106	0.000	0.000	0.000	0.000
273	A	283	ASP	-1	-0.879	-0.917	39.660	-7.428	-7.428	0.000	0.000	0.000	0.000
274	A	284	LEU	0	-0.032	-0.013	36.175	0.090	0.090	0.000	0.000	0.000	0.000
275	A	285	LEU	0	-0.033	-0.012	35.587	0.018	0.018	0.000	0.000	0.000	0.000
276	A	286	ALA	0	0.014	0.014	39.420	0.130	0.130	0.000	0.000	0.000	0.000
277	A	287	GLU	-1	-0.920	-0.956	42.026	-7.538	-7.538	0.000	0.000	0.000	0.000
278	A	288	HIS	1	0.764	0.866	39.495	7.967	7.967	0.000	0.000	0.000	0.000
279	A	289	GLY	0	0.002	0.015	41.742	-0.044	-0.044	0.000	0.000	0.000	0.000
280	A	290	LEU	0	-0.048	-0.015	36.453	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	291	PRO	0	-0.021	-0.020	38.231	0.128	0.128	0.000	0.000	0.000	0.000
282	A	292	PRO	0	0.015	0.004	38.164	-0.170	-0.170	0.000	0.000	0.000	0.000
283	A	293	ILE	0	0.011	0.007	32.314	-0.150	-0.150	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.928	-0.958	35.500	-8.299	-8.299	0.000	0.000	0.000	0.000
285	A	295	GLY	0	0.054	0.015	35.460	-0.095	-0.095	0.000	0.000	0.000	0.000
286	A	296	ASP	-1	-0.806	-0.908	31.507	-10.574	-10.574	0.000	0.000	0.000	0.000
287	A	297	ASP	-1	-0.802	-0.886	30.875	-9.822	-9.822	0.000	0.000	0.000	0.000
288	A	298	ALA	0	-0.004	0.019	30.823	-0.273	-0.273	0.000	0.000	0.000	0.000
289	A	299	PRO	0	-0.012	-0.015	26.278	0.097	0.097	0.000	0.000	0.000	0.000
290	A	300	PHE	0	-0.021	-0.031	22.429	-0.280	-0.280	0.000	0.000	0.000	0.000
291	A	301	GLY	0	-0.013	-0.002	28.522	0.147	0.147	0.000	0.000	0.000	0.000
292	A	302	GLU	-1	-0.785	-0.891	32.098	-8.906	-8.906	0.000	0.000	0.000	0.000
293	A	303	VAL	0	-0.041	-0.017	29.537	-0.145	-0.145	0.000	0.000	0.000	0.000
294	A	304	ILE	0	-0.037	0.000	32.309	0.336	0.336	0.000	0.000	0.000	0.000
295	A	305	TYR	0	0.040	0.024	30.065	-0.527	-0.527	0.000	0.000	0.000	0.000
296	A	306	VAL	0	-0.002	-0.007	33.463	0.379	0.379	0.000	0.000	0.000	0.000
297	A	307	SER	0	0.027	0.023	34.212	-0.346	-0.346	0.000	0.000	0.000	0.000
298	A	308	ALA	0	-0.018	-0.009	36.082	0.217	0.217	0.000	0.000	0.000	0.000
299	A	309	GLU	-1	-0.855	-0.920	37.935	-7.503	-7.503	0.000	0.000	0.000	0.000
300	A	310	LEU	0	-0.011	0.021	38.238	0.127	0.127	0.000	0.000	0.000	0.000
301	A	311	LYS	1	0.872	0.938	40.727	7.353	7.353	0.000	0.000	0.000	0.000
302	A	312	ALA	-1	-0.886	-0.941	43.822	-6.990	-6.990	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLY)