FMO DATABASE

FMODB ID: 151JZ

Calculation Name: 1W32-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion | 1,2-ethanediol

Ligand 3-letter code: CA | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1W32

Chain ID: A

ChEMBL ID:

UniProt ID: P14768

Base Structure: X-ray

Registration Date: 2025-10-03

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	345
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5618603.973735
FMO2-HF: Nuclear repulsion	5484613.916842
FMO2-HF: Total energy	-133990.056892
FMO2-MP2: Total energy	-134384.066149

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-172.453	-170.149	17.56	-11.081	-8.785	-0.097

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.875 / q_NPA : 0.918

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	3	ALA	0	-0.007	-0.007	3.846	6.802	7.619	-0.005	-0.342	-0.471	-0.001
4	A	4	SER	0	-0.110	-0.053	2.707	5.115	7.186	0.076	-1.100	-1.047	-0.009
5	A	5	LEU	0	-0.025	-0.008	4.913	4.933	5.112	-0.001	-0.020	-0.158	0.000
35	A	35	ALA	0	-0.018	0.014	3.895	-2.248	-1.967	0.000	-0.143	-0.138	-0.001
36	A	36	GLU	-1	-0.853	-0.896	2.051	-127.509	-128.879	17.296	-9.427	-6.500	-0.083
37	A	37	PHE	0	-0.027	0.004	3.171	1.808	1.381	0.013	0.392	0.022	-0.001
336	A	337	TYR	0	-0.044	-0.046	2.770	1.634	2.387	0.181	-0.441	-0.493	-0.002
6	A	6	ALA	0	-0.001	0.000	7.261	4.388	4.388	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.898	-0.945	9.911	-22.878	-22.878	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.043	-0.017	12.517	1.139	1.139	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.042	-0.034	11.710	-1.992	-1.992	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.048	0.031	6.991	1.397	1.397	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.019	-0.009	9.024	-2.262	-2.262	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.026	-0.006	10.086	0.127	0.127	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.006	0.013	11.972	0.879	0.879	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.020	-0.017	13.749	-0.548	-0.548	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.065	0.039	16.323	0.979	0.979	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.024	-0.023	19.041	-0.572	-0.572	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.055	-0.039	21.677	0.576	0.576	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.011	0.021	23.986	0.504	0.504	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.025	0.006	23.800	-0.173	-0.173	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.009	-0.026	20.595	-0.175	-0.175	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.054	0.027	17.953	-0.692	-0.692	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.854	-0.910	17.647	-15.126	-15.126	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.051	0.017	13.125	-0.358	-0.358	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.031	-0.022	17.059	-0.487	-0.487	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.046	-0.019	19.757	0.129	0.129	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.021	0.028	16.636	-0.398	-0.398	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.028	0.004	15.392	-1.331	-1.331	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.013	0.005	13.087	-1.528	-1.528	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.846	0.890	11.316	15.877	15.877	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.025	-0.021	10.805	-2.550	-2.550	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.015	0.003	9.838	-1.719	-1.719	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.027	0.027	6.546	-4.342	-4.342	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.031	-0.019	5.953	-5.442	-5.442	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.851	0.901	7.063	22.157	22.157	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.124	0.072	6.628	0.953	0.953	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.003	0.001	9.038	4.290	4.290	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.012	0.023	11.651	-1.042	-1.042	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.017	0.004	14.068	1.443	1.443	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.007	-0.005	17.186	-0.323	-0.323	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.884	-0.943	18.975	-14.119	-14.119	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.001	-0.008	20.553	1.114	1.114	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.002	0.000	22.679	0.343	0.343	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.021	-0.021	22.503	-0.225	-0.225	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.849	0.954	24.691	12.423	12.423	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.032	0.023	27.885	0.188	0.188	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.012	-0.005	31.354	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.018	0.000	28.276	0.070	0.070	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.054	0.002	27.160	-0.253	-0.253	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.010	-0.012	31.605	0.372	0.372	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.023	-0.015	34.508	-0.109	-0.109	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.007	0.010	37.020	0.190	0.190	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.005	-0.010	39.760	-0.067	-0.067	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.056	-0.018	39.663	0.110	0.110	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.031	0.018	34.592	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.069	-0.041	33.385	0.091	0.091	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.107	0.043	28.898	-0.106	-0.106	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.004	0.011	28.135	-0.422	-0.422	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.024	0.006	26.354	-0.385	-0.385	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.053	0.036	24.013	-0.464	-0.464	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.743	-0.871	23.356	-12.260	-12.260	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.855	0.935	22.854	11.792	11.792	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.006	0.002	17.701	-0.565	-0.565	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.017	0.008	18.769	-1.067	-1.067	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.011	-0.011	19.290	-0.432	-0.432	0.000	0.000	0.000	0.000
68	A	68	TRP	0	0.004	-0.003	12.267	-0.782	-0.782	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.015	0.001	14.892	-1.217	-1.217	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.040	0.030	14.397	-1.442	-1.442	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.044	-0.017	15.704	-0.155	-0.155	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.038	-0.020	11.957	-1.146	-1.146	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.004	0.014	10.396	-2.676	-2.676	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.101	-0.048	8.232	-0.943	-0.943	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.000	-0.007	12.313	2.433	2.433	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.031	0.001	14.847	-0.651	-0.651	0.000	0.000	0.000	0.000
77	A	77	HIS	1	0.805	0.893	17.559	16.081	16.081	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.045	0.009	19.038	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	79	HIS	1	0.822	0.894	21.654	13.907	13.907	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.049	0.002	23.579	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.054	0.007	26.579	0.321	0.321	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.025	-0.005	29.742	0.408	0.408	0.000	0.000	0.000	0.000
83	A	83	TRP	0	-0.070	-0.070	27.474	-0.351	-0.351	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.001	-0.015	31.510	0.519	0.519	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.039	0.038	30.799	0.312	0.312	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.065	0.009	33.981	-0.154	-0.154	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.018	0.016	28.485	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.023	-0.024	29.958	-0.437	-0.437	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.013	0.029	32.770	-0.110	-0.110	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.005	0.001	34.943	0.086	0.086	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.002	-0.008	37.248	0.021	0.021	0.000	0.000	0.000	0.000
92	A	92	TRP	0	0.003	0.015	36.600	0.234	0.234	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.006	-0.003	38.684	0.163	0.163	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.031	0.000	40.682	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.743	-0.866	43.817	-7.080	-7.080	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.059	-0.025	46.592	0.109	0.109	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.078	-0.036	44.173	0.280	0.280	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.041	0.014	47.567	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.012	-0.002	46.808	0.107	0.107	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.028	0.026	40.389	-0.190	-0.190	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.907	0.959	42.662	6.851	6.851	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.009	0.017	42.726	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.850	-0.932	41.400	-7.515	-7.515	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.014	-0.012	36.560	-0.265	-0.265	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.004	-0.003	37.799	-0.258	-0.258	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.994	1.001	38.166	7.626	7.626	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.028	0.021	32.307	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.001	0.004	32.831	-0.311	-0.311	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.843	-0.910	33.418	-8.722	-8.722	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.060	-0.049	34.423	-0.130	-0.130	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.030	-0.018	29.303	-0.267	-0.267	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.015	-0.007	29.112	-0.385	-0.385	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.050	0.026	29.337	-0.275	-0.275	0.000	0.000	0.000	0.000
114	A	114	HIS	1	0.742	0.870	28.054	10.868	10.868	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.017	-0.023	25.146	-0.161	-0.161	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.044	0.036	25.535	-0.581	-0.581	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.032	-0.006	24.542	0.060	0.060	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.060	-0.033	22.066	-0.597	-0.597	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.045	-0.022	20.596	-0.926	-0.926	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.933	0.980	16.715	17.506	17.506	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.007	0.010	19.386	0.179	0.179	0.000	0.000	0.000	0.000
122	A	122	TRP	0	0.077	0.032	21.838	-0.341	-0.341	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.803	-0.869	22.782	-14.069	-14.069	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.014	-0.011	25.252	0.220	0.220	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.005	-0.015	28.877	0.393	0.393	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.016	0.003	26.517	-0.616	-0.616	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.773	-0.859	27.524	-10.739	-10.739	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.009	0.011	30.765	0.338	0.338	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.044	-0.007	31.636	0.380	0.380	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.052	-0.030	34.405	-0.085	-0.085	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.757	-0.891	32.327	-9.844	-9.844	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.012	0.008	35.459	0.103	0.103	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.059	-0.018	33.369	0.171	0.171	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.844	-0.917	32.520	-9.794	-9.794	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.787	-0.891	34.919	-7.733	-7.733	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.015	-0.007	36.846	0.206	0.206	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.843	-0.906	39.623	-7.499	-7.499	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.032	-0.004	42.070	0.198	0.198	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.771	0.864	41.659	7.557	7.557	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.014	0.007	42.907	0.147	0.147	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.048	-0.022	40.654	-0.099	-0.099	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.033	0.015	41.811	0.222	0.222	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.039	-0.031	42.297	-0.161	-0.161	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.028	0.017	39.135	-0.102	-0.102	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.018	0.010	37.309	-0.359	-0.359	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.834	0.908	32.609	9.655	9.655	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.022	-0.006	38.424	0.090	0.090	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.009	-0.001	37.275	0.180	0.180	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.005	0.001	38.967	0.150	0.150	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.029	0.002	35.551	0.168	0.168	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.038	0.024	39.958	0.109	0.109	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.797	0.870	41.454	7.573	7.573	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.007	-0.009	43.473	0.201	0.201	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.052	-0.043	41.423	0.123	0.123	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.006	0.017	44.482	0.120	0.120	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.005	-0.006	43.985	0.109	0.109	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.012	-0.021	39.231	-0.091	-0.091	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.871	-0.935	39.106	-7.949	-7.949	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.008	0.009	35.342	-0.196	-0.196	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.009	-0.008	33.672	-0.234	-0.234	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.717	-0.839	35.327	-8.550	-8.550	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.832	-0.907	37.288	-7.890	-7.890	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.015	0.007	33.606	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.006	-0.019	28.979	-0.226	-0.226	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.890	0.949	33.489	7.981	7.981	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.765	0.862	35.848	8.141	8.141	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.010	0.005	30.126	-0.083	-0.083	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.801	0.866	28.660	10.660	10.660	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.009	-0.010	32.400	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.040	-0.012	32.787	0.082	0.082	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.757	-0.879	26.587	-12.065	-12.065	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.060	-0.029	29.331	-0.222	-0.222	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.120	-0.078	25.779	-0.223	-0.223	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.008	0.021	23.983	-0.604	-0.604	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.892	-0.941	20.742	-15.395	-15.395	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.038	-0.030	24.215	-0.316	-0.316	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.041	-0.045	21.332	0.057	0.057	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.038	-0.024	25.802	0.370	0.370	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.022	-0.005	23.097	-0.734	-0.734	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.739	-0.880	25.574	-10.034	-10.034	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.013	0.028	25.475	-0.585	-0.585	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.039	0.010	26.696	0.139	0.139	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.036	-0.005	27.272	0.225	0.225	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.789	-0.906	24.329	-12.358	-12.358	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.858	-0.925	26.839	-10.117	-10.117	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.082	-0.034	29.852	0.286	0.286	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.066	0.049	31.735	0.309	0.309	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.019	-0.005	34.829	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.827	0.920	30.187	10.359	10.359	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.013	-0.015	30.488	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.055	-0.024	32.492	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.010	-0.005	35.570	0.124	0.124	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.016	0.014	28.550	0.063	0.063	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.012	0.007	33.098	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.032	-0.014	34.795	0.140	0.140	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.029	0.002	32.510	0.144	0.144	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.027	-0.002	30.749	0.058	0.058	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.004	-0.011	33.871	-0.092	-0.092	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.830	0.907	36.941	8.240	8.240	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.001	-0.006	33.165	0.115	0.115	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.012	-0.005	32.863	0.049	0.049	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.023	-0.009	36.707	0.041	0.041	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.072	-0.033	39.634	0.312	0.312	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.005	0.002	38.554	0.067	0.067	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.050	-0.020	34.215	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.044	-0.011	32.402	-0.156	-0.156	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.013	-0.004	29.170	-0.234	-0.234	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.754	-0.836	26.081	-11.569	-11.569	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.000	-0.013	24.915	-0.285	-0.285	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.032	-0.016	25.005	0.384	0.384	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.003	-0.001	22.104	-0.631	-0.631	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.022	-0.020	22.015	0.692	0.692	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.009	-0.035	20.848	-0.801	-0.801	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.037	-0.013	19.338	-0.443	-0.443	0.000	0.000	0.000	0.000
215	A	215	HIS	1	0.855	0.916	20.347	13.685	13.685	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.008	0.020	20.415	0.732	0.732	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.015	0.010	22.831	0.007	0.007	0.000	0.000	0.000	0.000
218	A	218	ASN	0	0.034	-0.014	21.213	-0.688	-0.688	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.867	-0.919	23.335	-12.258	-12.258	0.000	0.000	0.000	0.000
220	A	220	TYR	0	-0.084	-0.041	26.085	0.410	0.410	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.070	0.030	25.502	-0.340	-0.340	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.061	0.015	26.189	-0.525	-0.525	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.054	0.026	21.552	0.124	0.124	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.006	-0.005	25.187	-0.112	-0.112	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.007	0.010	28.164	0.222	0.222	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.057	0.035	22.366	0.041	0.041	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.930	0.975	24.676	11.972	11.972	0.000	0.000	0.000	0.000
228	A	228	GLN	0	0.029	0.011	25.640	0.247	0.247	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.019	-0.009	27.350	0.246	0.246	0.000	0.000	0.000	0.000
230	A	230	MET	0	0.007	0.014	21.240	-0.127	-0.127	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.003	-0.006	26.236	0.227	0.227	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.844	0.911	28.601	9.708	9.708	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.015	0.010	28.007	0.280	0.280	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.023	-0.012	25.637	0.110	0.110	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.019	-0.011	28.573	0.115	0.115	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.016	0.008	32.012	0.284	0.284	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.026	0.015	31.386	0.144	0.144	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.001	0.007	31.041	-0.296	-0.296	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.008	-0.026	28.459	-0.306	-0.306	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.019	0.019	27.031	-0.488	-0.488	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.957	0.986	21.781	14.196	14.196	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.025	0.019	21.715	0.407	0.407	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.837	0.935	16.036	18.220	18.220	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.003	0.018	16.361	0.761	0.761	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.021	-0.053	16.565	-1.229	-1.229	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.845	-0.919	17.406	-14.462	-14.462	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.002	0.018	14.385	0.370	0.370	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.798	-0.890	15.858	-16.040	-16.040	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.018	-0.006	17.227	0.665	0.665	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.869	0.948	19.347	12.039	12.039	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.047	-0.046	19.969	0.200	0.200	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.034	-0.016	23.550	0.580	0.580	0.000	0.000	0.000	0.000
253	A	253	ASN	0	0.042	-0.006	26.923	-0.184	-0.184	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.005	-0.002	29.195	0.249	0.249	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.028	-0.022	29.901	0.170	0.170	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.832	-0.898	32.492	-9.405	-9.405	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.016	0.000	34.814	0.206	0.206	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.037	-0.023	34.869	0.389	0.389	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.039	0.013	35.025	-0.208	-0.208	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.039	-0.023	35.935	0.009	0.009	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.085	-0.046	31.337	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.040	-0.008	30.466	-0.249	-0.249	0.000	0.000	0.000	0.000
263	A	263	TYR	0	0.020	0.002	26.138	0.103	0.103	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.013	-0.003	29.454	0.040	0.040	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.021	-0.012	30.336	-0.154	-0.154	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.862	0.909	23.032	12.532	12.532	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.010	-0.027	25.392	-0.717	-0.717	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.822	-0.891	26.398	-10.616	-10.616	0.000	0.000	0.000	0.000
269	A	269	CYS	0	-0.023	0.007	21.938	0.444	0.444	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.022	0.001	21.555	-0.695	-0.695	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.047	-0.020	20.870	-0.444	-0.444	0.000	0.000	0.000	0.000
272	A	272	SER	0	-0.009	-0.013	20.164	-0.488	-0.488	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.086	0.045	22.289	-0.542	-0.542	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.036	0.016	23.065	-0.227	-0.227	0.000	0.000	0.000	0.000
275	A	276	LEU	0	0.037	0.003	17.641	-0.555	-0.555	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.921	-0.953	17.952	-15.527	-15.527	0.000	0.000	0.000	0.000
277	A	278	ARG	1	0.740	0.834	19.187	12.996	12.996	0.000	0.000	0.000	0.000
278	A	279	GLN	0	0.020	-0.016	16.432	-0.917	-0.917	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.812	0.898	13.195	19.527	19.527	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.002	-0.008	15.631	-0.711	-0.711	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.750	0.886	18.312	13.448	13.448	0.000	0.000	0.000	0.000
282	A	283	TYR	0	0.030	-0.031	13.313	-0.387	-0.387	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.829	0.917	14.401	18.732	18.732	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.782	-0.864	15.394	-13.856	-13.856	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.001	-0.003	17.673	0.435	0.435	0.000	0.000	0.000	0.000
286	A	287	VAL	0	0.009	0.008	12.311	0.246	0.246	0.000	0.000	0.000	0.000
287	A	288	GLN	0	0.037	0.015	15.702	0.316	0.316	0.000	0.000	0.000	0.000
288	A	289	ALA	0	0.012	0.004	17.705	0.514	0.514	0.000	0.000	0.000	0.000
289	A	290	TYR	0	-0.020	-0.040	16.166	0.291	0.291	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.022	-0.013	14.024	0.451	0.451	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.938	-0.961	18.382	-13.442	-13.442	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.077	-0.039	21.960	0.703	0.703	0.000	0.000	0.000	0.000
293	A	294	VAL	0	0.007	0.018	20.284	0.644	0.644	0.000	0.000	0.000	0.000
294	A	295	PRO	0	-0.005	0.003	20.928	-0.735	-0.735	0.000	0.000	0.000	0.000
295	A	296	PRO	0	0.079	0.030	19.769	-0.447	-0.447	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.007	0.014	19.984	0.744	0.744	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.741	0.853	21.762	12.096	12.096	0.000	0.000	0.000	0.000
298	A	299	ARG	1	0.887	0.947	16.644	18.029	18.029	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.049	0.022	18.289	-0.464	-0.464	0.000	0.000	0.000	0.000
300	A	301	GLY	0	-0.036	-0.017	14.771	-0.409	-0.409	0.000	0.000	0.000	0.000
301	A	302	ILE	0	-0.005	0.005	12.254	1.415	1.415	0.000	0.000	0.000	0.000
302	A	303	THR	0	-0.085	-0.037	12.265	-1.700	-1.700	0.000	0.000	0.000	0.000
303	A	304	VAL	0	0.037	0.030	10.839	1.137	1.137	0.000	0.000	0.000	0.000
304	A	305	TRP	0	-0.005	-0.010	13.703	-0.586	-0.586	0.000	0.000	0.000	0.000
305	A	306	GLY	0	0.044	0.018	14.586	1.144	1.144	0.000	0.000	0.000	0.000
306	A	307	ILE	0	-0.040	-0.025	10.056	-1.343	-1.343	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.019	-0.015	12.055	-1.022	-1.022	0.000	0.000	0.000	0.000
308	A	309	ASP	-1	-0.751	-0.866	14.308	-16.931	-16.931	0.000	0.000	0.000	0.000
309	A	310	PRO	0	-0.019	-0.020	17.315	0.515	0.515	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.791	-0.869	15.534	-17.889	-17.889	0.000	0.000	0.000	0.000
311	A	312	SER	0	-0.010	0.006	18.440	0.519	0.519	0.000	0.000	0.000	0.000
312	A	313	TRP	0	-0.035	-0.030	19.712	0.874	0.874	0.000	0.000	0.000	0.000
313	A	314	LEU	0	0.003	0.004	21.963	0.656	0.656	0.000	0.000	0.000	0.000
314	A	315	TYR	0	-0.063	-0.051	20.945	0.455	0.455	0.000	0.000	0.000	0.000
315	A	316	THR	0	-0.026	-0.010	22.894	0.297	0.297	0.000	0.000	0.000	0.000
316	A	317	HIS	0	-0.059	-0.031	25.572	0.331	0.331	0.000	0.000	0.000	0.000
317	A	318	GLN	0	0.032	0.007	28.475	0.346	0.346	0.000	0.000	0.000	0.000
318	A	319	ASN	0	-0.046	-0.028	31.909	0.185	0.185	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.030	0.043	29.462	0.122	0.122	0.000	0.000	0.000	0.000
320	A	321	PRO	0	-0.035	-0.009	26.045	-0.269	-0.269	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.712	-0.840	22.470	-13.182	-13.182	0.000	0.000	0.000	0.000
322	A	323	TRP	0	0.000	0.009	19.137	-0.027	-0.027	0.000	0.000	0.000	0.000
323	A	324	PRO	0	0.037	0.032	18.511	-0.704	-0.704	0.000	0.000	0.000	0.000
324	A	325	LEU	0	0.026	0.043	13.658	-0.457	-0.457	0.000	0.000	0.000	0.000
325	A	326	LEU	0	0.012	0.013	8.627	-0.063	-0.063	0.000	0.000	0.000	0.000
326	A	327	PHE	0	0.007	-0.002	5.857	-1.180	-1.180	0.000	0.000	0.000	0.000
327	A	328	ASN	0	0.049	0.021	11.981	0.736	0.736	0.000	0.000	0.000	0.000
328	A	329	ASP	-1	-0.811	-0.908	15.329	-15.497	-15.497	0.000	0.000	0.000	0.000
329	A	330	ASN	0	-0.070	-0.021	17.006	0.472	0.472	0.000	0.000	0.000	0.000
330	A	331	LEU	0	-0.027	-0.024	12.312	-0.599	-0.599	0.000	0.000	0.000	0.000
331	A	332	GLN	0	0.027	0.026	11.311	-1.450	-1.450	0.000	0.000	0.000	0.000
332	A	333	PRO	0	-0.020	0.002	7.998	0.989	0.989	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.794	0.874	10.147	19.944	19.944	0.000	0.000	0.000	0.000
334	A	335	PRO	0	0.022	-0.008	11.532	-1.793	-1.793	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.018	0.008	12.804	-0.702	-0.702	0.000	0.000	0.000	0.000
337	A	338	GLN	0	0.039	0.003	7.878	-2.539	-2.539	0.000	0.000	0.000	0.000
338	A	339	GLY	0	-0.003	0.016	9.911	0.541	0.541	0.000	0.000	0.000	0.000
339	A	340	VAL	0	0.003	-0.005	8.574	0.860	0.860	0.000	0.000	0.000	0.000
340	A	341	VAL	0	0.018	0.006	5.195	-0.931	-0.931	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.809	-0.865	7.765	-19.967	-19.967	0.000	0.000	0.000	0.000
342	A	343	ALA	0	-0.021	-0.007	11.345	0.762	0.762	0.000	0.000	0.000	0.000
343	A	344	LEU	0	-0.056	-0.031	7.689	1.365	1.365	0.000	0.000	0.000	0.000
344	A	345	SER	0	-0.065	-0.035	9.081	-1.180	-1.180	0.000	0.000	0.000	0.000
345	A	346	GLY	-1	-0.993	-0.978	11.286	-18.513	-18.513	0.000	0.000	0.000	0.000

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