FMO DATABASE

FMODB ID: 3ZG6L

Calculation Name: 4POQ-I-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion | 1,2-ethanediol | isopropyl alcohol

Ligand 3-letter code: CA | EDO | IPA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4POQ

Chain ID: I

ChEMBL ID:

UniProt ID: E9NQ90

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	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3339450.340302
FMO2-HF: Nuclear repulsion	3235018.956924
FMO2-HF: Total energy	-104431.383377
FMO2-MP2: Total energy	-104732.449139

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:31:GLY)

Summations of interaction energy for fragment #1(A:31: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.
-138.906	-134.675	0.42	-2.269	-2.382	-0.021

Interaction energy analysis for fragmet #1(A:31:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.906

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	33	VAL	0	0.005	0.021	2.563	1.586	3.957	0.392	-1.103	-1.660	-0.010
4	A	34	GLU	-1	-0.894	-0.943	3.116	-48.417	-46.622	0.029	-1.163	-0.661	-0.011
5	A	35	VAL	0	-0.023	-0.023	4.591	2.830	2.895	-0.001	-0.003	-0.061	0.000
6	A	36	LEU	0	0.017	0.018	7.246	2.249	2.249	0.000	0.000	0.000	0.000
7	A	37	GLU	-1	-0.822	-0.921	11.077	-20.282	-20.282	0.000	0.000	0.000	0.000
8	A	38	VAL	0	-0.010	-0.011	13.788	-0.710	-0.710	0.000	0.000	0.000	0.000
9	A	39	ARG	1	0.910	0.964	15.680	18.172	18.172	0.000	0.000	0.000	0.000
10	A	40	THR	0	-0.008	-0.007	17.823	0.352	0.352	0.000	0.000	0.000	0.000
11	A	41	GLY	0	0.027	0.004	21.407	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	42	PRO	0	-0.014	-0.005	24.412	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	43	ASP	-1	-0.879	-0.948	24.336	-12.247	-12.247	0.000	0.000	0.000	0.000
14	A	44	ALA	0	-0.004	0.011	20.635	-0.601	-0.601	0.000	0.000	0.000	0.000
15	A	45	ILE	0	-0.037	-0.023	19.670	-0.983	-0.983	0.000	0.000	0.000	0.000
16	A	46	THR	0	0.006	0.003	19.897	0.758	0.758	0.000	0.000	0.000	0.000
17	A	47	GLN	0	0.014	0.007	21.600	-0.149	-0.149	0.000	0.000	0.000	0.000
18	A	48	ILE	0	-0.028	0.006	20.300	0.154	0.154	0.000	0.000	0.000	0.000
19	A	49	GLU	-1	-0.859	-0.912	23.320	-10.866	-10.866	0.000	0.000	0.000	0.000
20	A	50	ALA	0	-0.012	-0.004	23.871	0.001	0.001	0.000	0.000	0.000	0.000
21	A	51	TYR	0	-0.017	-0.016	25.869	0.139	0.139	0.000	0.000	0.000	0.000
22	A	52	LEU	0	-0.018	0.012	22.463	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	53	ASN	0	0.021	0.003	27.018	0.409	0.409	0.000	0.000	0.000	0.000
24	A	54	PRO	0	0.009	0.031	28.985	-0.373	-0.373	0.000	0.000	0.000	0.000
25	A	55	ARG	1	0.810	0.892	27.929	10.859	10.859	0.000	0.000	0.000	0.000
26	A	56	MET	0	-0.015	-0.002	30.642	-0.146	-0.146	0.000	0.000	0.000	0.000
27	A	57	GLY	0	0.049	0.041	33.401	0.156	0.156	0.000	0.000	0.000	0.000
28	A	58	ASN	0	-0.049	-0.015	34.762	0.103	0.103	0.000	0.000	0.000	0.000
29	A	59	ASN	0	0.036	0.002	31.547	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	60	ASN	0	0.041	0.033	33.611	-0.269	-0.269	0.000	0.000	0.000	0.000
31	A	61	PRO	0	-0.010	-0.010	35.069	0.161	0.161	0.000	0.000	0.000	0.000
32	A	62	THR	0	-0.074	-0.054	37.759	0.221	0.221	0.000	0.000	0.000	0.000
33	A	63	ASP	-1	-0.844	-0.921	38.123	-8.118	-8.118	0.000	0.000	0.000	0.000
34	A	64	GLU	-1	-0.951	-0.981	41.290	-6.835	-6.835	0.000	0.000	0.000	0.000
35	A	65	LEU	0	0.017	0.011	41.528	0.003	0.003	0.000	0.000	0.000	0.000
36	A	66	TYR	0	-0.012	0.002	33.642	-0.371	-0.371	0.000	0.000	0.000	0.000
37	A	67	GLY	0	-0.026	-0.017	35.044	0.061	0.061	0.000	0.000	0.000	0.000
38	A	68	TYR	0	-0.038	-0.033	36.111	-0.103	-0.103	0.000	0.000	0.000	0.000
39	A	69	SER	0	-0.020	0.000	36.706	-0.120	-0.120	0.000	0.000	0.000	0.000
40	A	70	ALA	0	0.009	-0.003	38.027	0.225	0.225	0.000	0.000	0.000	0.000
41	A	71	ASP	-1	-0.845	-0.916	40.568	-7.212	-7.212	0.000	0.000	0.000	0.000
42	A	72	ILE	0	-0.037	-0.019	38.464	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	73	ASN	0	-0.029	-0.018	41.098	0.082	0.082	0.000	0.000	0.000	0.000
44	A	74	VAL	0	-0.002	-0.002	41.784	-0.162	-0.162	0.000	0.000	0.000	0.000
45	A	75	ALA	0	0.002	0.012	40.805	0.118	0.118	0.000	0.000	0.000	0.000
46	A	76	SER	0	-0.014	0.002	42.772	0.145	0.145	0.000	0.000	0.000	0.000
47	A	77	SER	0	0.007	-0.010	44.302	0.096	0.096	0.000	0.000	0.000	0.000
48	A	78	LYS	1	0.916	0.951	36.457	8.395	8.395	0.000	0.000	0.000	0.000
49	A	79	ALA	0	-0.005	0.009	40.026	-0.217	-0.217	0.000	0.000	0.000	0.000
50	A	80	SER	0	-0.029	-0.018	42.136	0.041	0.041	0.000	0.000	0.000	0.000
51	A	81	ASP	-1	-0.804	-0.877	37.792	-8.225	-8.225	0.000	0.000	0.000	0.000
52	A	82	ASN	0	0.004	-0.007	38.557	-0.195	-0.195	0.000	0.000	0.000	0.000
53	A	83	PRO	0	0.037	0.055	35.413	0.169	0.169	0.000	0.000	0.000	0.000
54	A	84	ASN	0	0.051	0.012	36.979	-0.187	-0.187	0.000	0.000	0.000	0.000
55	A	85	ALA	0	0.043	0.016	34.561	-0.124	-0.124	0.000	0.000	0.000	0.000
56	A	86	THR	0	0.008	0.007	34.804	-0.206	-0.206	0.000	0.000	0.000	0.000
57	A	87	THR	0	-0.086	-0.048	37.231	0.073	0.073	0.000	0.000	0.000	0.000
58	A	88	LEU	0	0.025	0.013	32.254	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	89	PRO	0	-0.001	0.002	30.927	-0.198	-0.198	0.000	0.000	0.000	0.000
60	A	90	THR	0	-0.045	-0.028	27.250	-0.264	-0.264	0.000	0.000	0.000	0.000
61	A	91	TYR	0	-0.059	-0.049	22.806	0.063	0.063	0.000	0.000	0.000	0.000
62	A	92	SER	0	-0.019	-0.024	24.888	0.144	0.144	0.000	0.000	0.000	0.000
63	A	93	VAL	0	-0.070	-0.036	18.893	-0.504	-0.504	0.000	0.000	0.000	0.000
64	A	94	ALA	0	0.010	0.012	20.888	0.586	0.586	0.000	0.000	0.000	0.000
65	A	95	VAL	0	-0.017	-0.013	16.899	-0.853	-0.853	0.000	0.000	0.000	0.000
66	A	96	ILE	0	0.001	0.005	18.704	0.791	0.791	0.000	0.000	0.000	0.000
67	A	97	LYS	1	0.845	0.924	18.203	15.711	15.711	0.000	0.000	0.000	0.000
68	A	98	LEU	0	0.009	0.010	15.800	0.813	0.813	0.000	0.000	0.000	0.000
69	A	99	PRO	0	-0.001	-0.014	19.532	0.037	0.037	0.000	0.000	0.000	0.000
70	A	100	MET	0	-0.007	0.006	18.743	-0.779	-0.779	0.000	0.000	0.000	0.000
71	A	101	LEU	0	-0.019	-0.002	14.691	0.609	0.609	0.000	0.000	0.000	0.000
72	A	102	ASN	0	-0.009	-0.001	14.030	0.260	0.260	0.000	0.000	0.000	0.000
73	A	103	GLU	-1	-0.935	-0.957	17.993	-12.884	-12.884	0.000	0.000	0.000	0.000
74	A	104	ASP	-1	-0.812	-0.883	19.962	-15.130	-15.130	0.000	0.000	0.000	0.000
75	A	105	MET	0	-0.031	-0.024	15.126	-1.119	-1.119	0.000	0.000	0.000	0.000
76	A	106	THR	0	-0.065	-0.050	16.259	-0.505	-0.505	0.000	0.000	0.000	0.000
77	A	107	CYS	0	-0.031	-0.004	17.264	0.416	0.416	0.000	0.000	0.000	0.000
78	A	108	ASP	-1	-0.856	-0.927	15.158	-21.904	-21.904	0.000	0.000	0.000	0.000
79	A	109	THR	0	-0.049	-0.018	12.850	-1.518	-1.518	0.000	0.000	0.000	0.000
80	A	110	LEU	0	0.003	0.013	11.490	1.325	1.325	0.000	0.000	0.000	0.000
81	A	111	LEU	0	-0.032	-0.029	12.380	-0.872	-0.872	0.000	0.000	0.000	0.000
82	A	112	MET	0	0.012	0.009	7.605	-1.716	-1.716	0.000	0.000	0.000	0.000
83	A	113	TRP	0	0.008	-0.014	11.928	1.011	1.011	0.000	0.000	0.000	0.000
84	A	114	GLU	-1	-0.661	-0.760	11.524	-26.333	-26.333	0.000	0.000	0.000	0.000
85	A	115	ALA	0	0.006	-0.007	12.718	2.164	2.164	0.000	0.000	0.000	0.000
86	A	116	VAL	0	-0.003	-0.006	14.205	-0.754	-0.754	0.000	0.000	0.000	0.000
87	A	117	SER	0	-0.013	-0.017	16.741	0.504	0.504	0.000	0.000	0.000	0.000
88	A	118	VAL	0	0.024	0.012	19.457	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	119	LYS	1	0.878	0.948	21.338	11.315	11.315	0.000	0.000	0.000	0.000
90	A	120	THR	0	-0.046	-0.034	23.516	-0.178	-0.178	0.000	0.000	0.000	0.000
91	A	121	GLU	-1	-0.797	-0.889	25.906	-9.684	-9.684	0.000	0.000	0.000	0.000
92	A	122	VAL	0	-0.012	-0.003	29.236	-0.169	-0.169	0.000	0.000	0.000	0.000
93	A	123	MET	0	0.005	0.001	30.717	0.368	0.368	0.000	0.000	0.000	0.000
94	A	124	GLY	0	0.067	0.018	33.815	0.057	0.057	0.000	0.000	0.000	0.000
95	A	125	ILE	0	0.041	0.027	33.727	0.211	0.211	0.000	0.000	0.000	0.000
96	A	126	SER	0	0.006	-0.003	37.654	0.083	0.083	0.000	0.000	0.000	0.000
97	A	127	SER	0	-0.062	-0.039	39.411	0.198	0.198	0.000	0.000	0.000	0.000
98	A	128	LEU	0	0.015	0.000	37.512	0.112	0.112	0.000	0.000	0.000	0.000
99	A	129	VAL	0	-0.044	-0.010	42.095	0.114	0.114	0.000	0.000	0.000	0.000
100	A	130	ASN	0	-0.002	-0.009	45.067	0.270	0.270	0.000	0.000	0.000	0.000
101	A	131	LEU	0	0.010	0.011	47.509	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	132	HIS	0	0.002	0.002	50.242	0.171	0.171	0.000	0.000	0.000	0.000
103	A	133	GLN	0	0.028	0.027	44.621	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	134	GLY	0	0.031	0.031	49.821	0.037	0.037	0.000	0.000	0.000	0.000
105	A	135	GLY	0	0.038	0.010	49.378	-0.171	-0.171	0.000	0.000	0.000	0.000
106	A	136	LYS	1	0.871	0.937	50.050	6.276	6.276	0.000	0.000	0.000	0.000
107	A	137	TYR	0	-0.006	0.005	51.588	-0.055	-0.055	0.000	0.000	0.000	0.000
108	A	138	ILE	0	-0.013	0.000	51.016	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	139	TYR	0	-0.019	-0.017	53.623	0.026	0.026	0.000	0.000	0.000	0.000
110	A	140	GLY	0	0.032	0.021	57.341	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	141	SER	0	0.019	0.002	59.082	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	142	SER	0	-0.030	-0.008	60.228	0.006	0.006	0.000	0.000	0.000	0.000
113	A	143	SER	0	-0.058	-0.029	56.662	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	144	GLY	0	0.057	0.023	53.873	0.009	0.009	0.000	0.000	0.000	0.000
115	A	145	THR	0	-0.051	-0.049	50.669	0.033	0.033	0.000	0.000	0.000	0.000
116	A	146	ILE	0	-0.023	-0.023	46.660	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	147	PRO	0	-0.007	0.013	44.695	-0.054	-0.054	0.000	0.000	0.000	0.000
118	A	148	VAL	0	-0.019	-0.015	39.196	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	149	GLN	0	-0.020	-0.007	40.546	0.003	0.003	0.000	0.000	0.000	0.000
120	A	150	GLY	0	0.012	0.015	39.816	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	151	THR	0	-0.060	-0.037	33.902	-0.205	-0.205	0.000	0.000	0.000	0.000
122	A	152	THR	0	-0.028	-0.016	33.143	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	153	LEU	0	-0.003	-0.008	26.200	-0.119	-0.119	0.000	0.000	0.000	0.000
124	A	154	HIS	1	0.818	0.894	27.454	10.496	10.496	0.000	0.000	0.000	0.000
125	A	155	MET	0	0.009	0.009	20.106	-0.358	-0.358	0.000	0.000	0.000	0.000
126	A	156	PHE	0	0.000	0.001	20.280	0.306	0.306	0.000	0.000	0.000	0.000
127	A	157	SER	0	0.008	-0.008	15.919	-0.236	-0.236	0.000	0.000	0.000	0.000
128	A	158	VAL	0	0.036	0.015	14.878	0.787	0.787	0.000	0.000	0.000	0.000
129	A	159	GLY	0	0.066	0.033	11.677	-1.045	-1.045	0.000	0.000	0.000	0.000
130	A	160	GLY	0	-0.005	0.018	9.423	1.864	1.864	0.000	0.000	0.000	0.000
131	A	161	GLU	-1	-0.810	-0.900	6.842	-42.317	-42.317	0.000	0.000	0.000	0.000
132	A	162	PRO	0	-0.016	-0.012	11.108	0.911	0.911	0.000	0.000	0.000	0.000
133	A	163	LEU	0	-0.020	0.011	12.452	-1.358	-1.358	0.000	0.000	0.000	0.000
134	A	164	GLU	-1	-0.800	-0.915	9.809	-28.685	-28.685	0.000	0.000	0.000	0.000
135	A	165	LEU	0	-0.026	-0.004	14.060	0.612	0.612	0.000	0.000	0.000	0.000
136	A	166	GLN	0	-0.008	-0.012	17.469	-1.081	-1.081	0.000	0.000	0.000	0.000
137	A	167	GLY	0	0.020	-0.004	19.198	0.479	0.479	0.000	0.000	0.000	0.000
138	A	168	LEU	0	-0.084	-0.035	22.688	-0.065	-0.065	0.000	0.000	0.000	0.000
139	A	169	VAL	0	0.026	0.022	25.833	0.089	0.089	0.000	0.000	0.000	0.000
140	A	170	ALA	0	0.033	0.008	29.440	0.116	0.116	0.000	0.000	0.000	0.000
141	A	171	SER	0	-0.059	-0.043	32.798	0.310	0.310	0.000	0.000	0.000	0.000
142	A	172	SER	0	-0.007	-0.027	32.001	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	173	THR	0	-0.071	-0.046	33.028	-0.061	-0.061	0.000	0.000	0.000	0.000
144	A	174	THR	0	-0.020	-0.014	34.328	0.247	0.247	0.000	0.000	0.000	0.000
145	A	175	THR	0	-0.055	-0.023	34.355	-0.276	-0.276	0.000	0.000	0.000	0.000
146	A	176	TYR	0	-0.020	-0.047	31.697	0.071	0.071	0.000	0.000	0.000	0.000
147	A	177	PRO	0	0.009	0.000	33.430	0.020	0.020	0.000	0.000	0.000	0.000
148	A	178	THR	0	-0.004	-0.012	32.101	-0.257	-0.257	0.000	0.000	0.000	0.000
149	A	179	ASP	-1	-0.886	-0.934	31.077	-10.134	-10.134	0.000	0.000	0.000	0.000
150	A	180	MET	0	-0.038	-0.002	29.063	-0.168	-0.168	0.000	0.000	0.000	0.000
151	A	181	VAL	0	-0.018	0.000	22.854	0.035	0.035	0.000	0.000	0.000	0.000
152	A	182	THR	0	0.017	0.013	25.923	-0.065	-0.065	0.000	0.000	0.000	0.000
153	A	183	ILE	0	0.019	0.012	24.321	-0.245	-0.245	0.000	0.000	0.000	0.000
154	A	184	LYS	1	0.979	0.991	25.640	11.685	11.685	0.000	0.000	0.000	0.000
155	A	185	ASN	0	-0.061	-0.043	27.429	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	186	MET	0	0.028	0.040	28.776	-0.158	-0.158	0.000	0.000	0.000	0.000
157	A	187	LYS	1	0.947	0.967	30.071	10.070	10.070	0.000	0.000	0.000	0.000
158	A	188	PRO	0	0.037	0.004	30.843	-0.249	-0.249	0.000	0.000	0.000	0.000
159	A	189	VAL	0	0.011	0.014	26.712	0.006	0.006	0.000	0.000	0.000	0.000
160	A	190	ASN	0	0.027	0.008	25.560	0.069	0.069	0.000	0.000	0.000	0.000
161	A	191	GLN	0	0.048	0.049	27.912	0.082	0.082	0.000	0.000	0.000	0.000
162	A	192	ALA	0	-0.016	-0.007	27.646	0.138	0.138	0.000	0.000	0.000	0.000
163	A	193	LEU	0	0.012	0.007	19.936	-0.215	-0.215	0.000	0.000	0.000	0.000
164	A	194	ASP	-1	-0.792	-0.892	23.196	-12.912	-12.912	0.000	0.000	0.000	0.000
165	A	195	PRO	0	-0.014	-0.010	18.530	-0.415	-0.415	0.000	0.000	0.000	0.000
166	A	196	ASN	0	-0.041	-0.038	18.201	-1.197	-1.197	0.000	0.000	0.000	0.000
167	A	197	ALA	0	-0.024	0.006	20.133	-0.142	-0.142	0.000	0.000	0.000	0.000
168	A	198	LYS	1	0.793	0.878	14.997	18.411	18.411	0.000	0.000	0.000	0.000
169	A	199	ALA	0	-0.017	-0.003	17.472	0.435	0.435	0.000	0.000	0.000	0.000
170	A	200	LEU	0	0.013	0.009	12.746	-1.175	-1.175	0.000	0.000	0.000	0.000
171	A	201	LEU	0	0.005	0.009	16.571	1.053	1.053	0.000	0.000	0.000	0.000
172	A	202	ASP	-1	-0.862	-0.920	17.402	-15.857	-15.857	0.000	0.000	0.000	0.000
173	A	203	LYS	1	0.880	0.944	18.962	13.864	13.864	0.000	0.000	0.000	0.000
174	A	204	ASP	-1	-0.762	-0.877	22.773	-11.756	-11.756	0.000	0.000	0.000	0.000
175	A	205	GLY	0	0.013	0.006	25.047	0.336	0.336	0.000	0.000	0.000	0.000
176	A	206	LYS	1	0.814	0.916	25.446	10.835	10.835	0.000	0.000	0.000	0.000
177	A	207	TYR	0	0.011	-0.023	20.839	0.202	0.202	0.000	0.000	0.000	0.000
178	A	208	PRO	0	0.020	-0.001	25.205	-0.067	-0.067	0.000	0.000	0.000	0.000
179	A	209	VAL	0	0.016	-0.009	26.034	-0.344	-0.344	0.000	0.000	0.000	0.000
180	A	210	GLU	-1	-0.887	-0.912	26.997	-9.778	-9.778	0.000	0.000	0.000	0.000
181	A	211	VAL	0	-0.049	-0.017	25.523	0.180	0.180	0.000	0.000	0.000	0.000
182	A	212	TRP	0	-0.039	-0.029	20.712	-0.525	-0.525	0.000	0.000	0.000	0.000
183	A	213	SER	0	-0.001	0.024	21.603	0.346	0.346	0.000	0.000	0.000	0.000
184	A	214	PRO	0	0.050	0.010	16.825	-0.444	-0.444	0.000	0.000	0.000	0.000
185	A	215	ASP	-1	-0.761	-0.842	14.237	-19.777	-19.777	0.000	0.000	0.000	0.000
186	A	216	PRO	0	-0.013	0.000	14.154	-1.373	-1.373	0.000	0.000	0.000	0.000
187	A	217	SER	0	-0.135	-0.098	13.470	-0.372	-0.372	0.000	0.000	0.000	0.000
188	A	218	LYS	1	0.920	0.971	9.575	24.499	24.499	0.000	0.000	0.000	0.000
189	A	219	ASN	0	-0.035	-0.021	9.711	0.767	0.767	0.000	0.000	0.000	0.000
190	A	220	GLU	-1	-0.828	-0.909	5.405	-37.755	-37.755	0.000	0.000	0.000	0.000
191	A	221	ASN	0	-0.105	-0.047	5.106	-0.850	-0.850	0.000	0.000	0.000	0.000
192	A	222	THR	0	-0.016	-0.029	6.897	2.781	2.781	0.000	0.000	0.000	0.000
193	A	223	ARG	1	0.812	0.914	8.809	28.921	28.921	0.000	0.000	0.000	0.000
194	A	224	TYR	0	0.030	-0.007	13.847	0.653	0.653	0.000	0.000	0.000	0.000
195	A	225	TYR	0	0.017	0.015	16.847	-0.206	-0.206	0.000	0.000	0.000	0.000
196	A	226	GLY	0	0.009	-0.009	20.364	0.200	0.200	0.000	0.000	0.000	0.000
197	A	227	SER	0	-0.045	-0.014	23.499	0.131	0.131	0.000	0.000	0.000	0.000
198	A	228	PHE	0	0.060	0.020	27.117	0.051	0.051	0.000	0.000	0.000	0.000
199	A	229	THR	0	-0.028	-0.008	29.731	0.186	0.186	0.000	0.000	0.000	0.000
200	A	230	GLY	0	0.066	0.047	33.528	0.071	0.071	0.000	0.000	0.000	0.000
201	A	231	GLY	0	0.027	0.027	35.527	0.168	0.168	0.000	0.000	0.000	0.000
202	A	232	ALA	0	0.017	0.002	39.188	-0.105	-0.105	0.000	0.000	0.000	0.000
203	A	233	THR	0	0.034	0.003	41.961	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	234	THR	0	-0.048	-0.026	38.460	0.191	0.191	0.000	0.000	0.000	0.000
205	A	235	PRO	0	0.041	0.019	40.440	-0.083	-0.083	0.000	0.000	0.000	0.000
206	A	236	PRO	0	0.020	0.032	37.277	-0.169	-0.169	0.000	0.000	0.000	0.000
207	A	237	VAL	0	-0.018	-0.011	35.754	0.147	0.147	0.000	0.000	0.000	0.000
208	A	238	MET	0	-0.033	-0.017	33.099	-0.439	-0.439	0.000	0.000	0.000	0.000
209	A	239	GLN	0	-0.019	-0.008	32.655	0.276	0.276	0.000	0.000	0.000	0.000
210	A	240	PHE	0	0.000	0.005	32.806	-0.161	-0.161	0.000	0.000	0.000	0.000
211	A	241	THR	0	-0.029	-0.005	31.886	0.220	0.220	0.000	0.000	0.000	0.000
212	A	242	ASN	0	0.061	0.041	31.445	-0.292	-0.292	0.000	0.000	0.000	0.000
213	A	243	SER	0	-0.022	-0.026	31.315	-0.275	-0.275	0.000	0.000	0.000	0.000
214	A	244	VAL	0	0.016	0.012	26.926	-0.168	-0.168	0.000	0.000	0.000	0.000
215	A	245	THR	0	-0.011	-0.020	23.215	-0.042	-0.042	0.000	0.000	0.000	0.000
216	A	246	THR	0	-0.028	0.002	19.663	0.189	0.189	0.000	0.000	0.000	0.000
217	A	247	VAL	0	0.008	-0.006	17.818	-0.267	-0.267	0.000	0.000	0.000	0.000
218	A	248	LEU	0	-0.030	-0.020	14.586	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	249	LEU	0	-0.054	-0.026	13.346	-1.436	-1.436	0.000	0.000	0.000	0.000
220	A	250	ASP	-1	-0.803	-0.897	9.278	-29.829	-29.829	0.000	0.000	0.000	0.000
221	A	251	GLU	-1	-0.893	-0.958	11.539	-24.558	-24.558	0.000	0.000	0.000	0.000
222	A	252	ASN	0	-0.070	-0.025	9.744	2.259	2.259	0.000	0.000	0.000	0.000
223	A	253	GLY	0	-0.019	-0.005	12.519	0.168	0.168	0.000	0.000	0.000	0.000
224	A	254	VAL	0	-0.045	-0.038	7.746	0.794	0.794	0.000	0.000	0.000	0.000
225	A	255	GLY	0	0.018	0.014	10.916	0.622	0.622	0.000	0.000	0.000	0.000
226	A	256	PRO	0	-0.074	-0.031	8.983	-2.856	-2.856	0.000	0.000	0.000	0.000
227	A	257	LEU	0	0.031	0.019	5.636	2.965	2.965	0.000	0.000	0.000	0.000
228	A	258	CYS	0	-0.031	-0.023	8.383	-1.693	-1.693	0.000	0.000	0.000	0.000
229	A	259	LYS	1	0.862	0.915	4.851	46.204	46.204	0.000	0.000	0.000	0.000
230	A	260	GLY	0	-0.015	-0.014	10.156	2.056	2.056	0.000	0.000	0.000	0.000
231	A	261	ASP	-1	-0.852	-0.923	13.186	-17.809	-17.809	0.000	0.000	0.000	0.000
232	A	262	LYS	1	0.919	0.961	13.786	21.981	21.981	0.000	0.000	0.000	0.000
233	A	263	LEU	0	0.032	0.019	13.345	-1.670	-1.670	0.000	0.000	0.000	0.000
234	A	264	PHE	0	-0.012	-0.005	13.514	1.414	1.414	0.000	0.000	0.000	0.000
235	A	265	LEU	0	0.014	0.011	15.973	-0.462	-0.462	0.000	0.000	0.000	0.000
236	A	266	SER	0	0.028	0.007	17.680	0.378	0.378	0.000	0.000	0.000	0.000
237	A	267	ALA	0	-0.008	-0.020	20.119	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	268	VAL	0	0.013	0.015	23.335	0.115	0.115	0.000	0.000	0.000	0.000
239	A	269	ASP	-1	-0.758	-0.834	26.239	-11.577	-11.577	0.000	0.000	0.000	0.000
240	A	270	ILE	0	0.020	0.016	29.292	0.331	0.331	0.000	0.000	0.000	0.000
241	A	271	VAL	0	-0.033	-0.046	32.093	-0.085	-0.085	0.000	0.000	0.000	0.000
242	A	272	GLY	0	0.004	0.012	34.917	0.188	0.188	0.000	0.000	0.000	0.000
243	A	273	ILE	0	-0.022	-0.006	37.343	-0.151	-0.151	0.000	0.000	0.000	0.000
244	A	274	HIS	0	0.010	-0.004	40.028	0.008	0.008	0.000	0.000	0.000	0.000
245	A	275	THR	0	-0.019	-0.005	43.164	-0.038	-0.038	0.000	0.000	0.000	0.000
246	A	276	ASN	0	0.039	0.005	46.071	0.124	0.124	0.000	0.000	0.000	0.000
247	A	277	TYR	0	-0.027	-0.020	49.018	0.058	0.058	0.000	0.000	0.000	0.000
248	A	278	SER	0	-0.015	-0.008	51.272	0.045	0.045	0.000	0.000	0.000	0.000
249	A	279	GLU	-1	-0.868	-0.925	49.807	-6.126	-6.126	0.000	0.000	0.000	0.000
250	A	280	SER	0	0.007	0.024	46.922	-0.147	-0.147	0.000	0.000	0.000	0.000
251	A	281	GLN	0	-0.019	-0.026	42.755	-0.072	-0.072	0.000	0.000	0.000	0.000
252	A	282	ASN	0	-0.025	-0.017	40.851	0.058	0.058	0.000	0.000	0.000	0.000
253	A	283	TRP	0	0.012	0.010	35.540	-0.029	-0.029	0.000	0.000	0.000	0.000
254	A	284	ARG	1	0.914	0.965	37.022	8.384	8.384	0.000	0.000	0.000	0.000
255	A	285	GLY	0	0.050	0.010	33.074	-0.191	-0.191	0.000	0.000	0.000	0.000
256	A	286	LEU	0	-0.064	-0.021	32.510	0.280	0.280	0.000	0.000	0.000	0.000
257	A	287	PRO	0	0.005	-0.002	30.613	-0.327	-0.327	0.000	0.000	0.000	0.000
258	A	288	ARG	1	0.812	0.888	24.318	12.149	12.149	0.000	0.000	0.000	0.000
259	A	289	TYR	0	-0.035	-0.046	27.284	-0.279	-0.279	0.000	0.000	0.000	0.000
260	A	290	PHE	0	-0.004	-0.010	20.625	-0.304	-0.304	0.000	0.000	0.000	0.000
261	A	291	ASN	0	0.004	0.008	24.430	-0.197	-0.197	0.000	0.000	0.000	0.000
262	A	292	VAL	0	0.020	0.002	17.629	-0.248	-0.248	0.000	0.000	0.000	0.000
263	A	293	THR	0	0.001	0.007	20.728	0.437	0.437	0.000	0.000	0.000	0.000
264	A	294	LEU	0	-0.032	-0.020	15.282	-0.887	-0.887	0.000	0.000	0.000	0.000
265	A	295	ARG	1	0.810	0.884	13.970	21.713	21.713	0.000	0.000	0.000	0.000
266	A	296	LYS	1	0.910	0.967	15.399	13.999	13.999	0.000	0.000	0.000	0.000
267	A	297	ARG	1	0.778	0.864	9.794	27.330	27.330	0.000	0.000	0.000	0.000
268	A	298	VAL	0	-0.022	-0.003	12.153	-0.302	-0.302	0.000	0.000	0.000	0.000
269	A	299	VAL	0	-0.022	-0.013	7.071	-2.780	-2.780	0.000	0.000	0.000	0.000
270	A	300	LYS	1	0.915	0.949	8.483	26.815	26.815	0.000	0.000	0.000	0.000
271	A	301	ASN	0	-0.074	-0.060	8.653	-4.732	-4.732	0.000	0.000	0.000	0.000
272	A	302	PRO	-1	-0.974	-0.968	7.090	-27.984	-27.984	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:GLY)