FMO DATABASE

FMODB ID: 4YQVN

Calculation Name: 2G7F-A-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion | chloride ion

Ligand 3-letter code: MG | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2G7F

Chain ID: A

ChEMBL ID:

UniProt ID: Q2XSK9

Base Structure: X-ray

Registration Date: 2025-10-05

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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2625381.678608
FMO2-HF: Nuclear repulsion	2538339.13806
FMO2-HF: Total energy	-87042.540548
FMO2-MP2: Total energy	-87290.127399

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:23:SER)

Summations of interaction energy for fragment #1(A:23:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
49.325	54.506	17.484	-11.646	-11.022	-0.077

Interaction energy analysis for fragmet #1(A:23:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.838 / q_NPA : 0.892

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	25	SER	0	-0.035	-0.015	2.690	5.991	9.212	0.774	-1.689	-2.307	0.009
4	A	26	HIS	0	0.072	0.040	1.854	-23.559	-26.643	15.591	-6.754	-5.753	-0.045
5	A	27	ALA	0	0.092	0.065	4.097	6.386	6.624	0.001	-0.071	-0.169	0.000
79	A	103	THR	0	-0.015	-0.033	4.429	-2.376	-2.313	-0.001	-0.008	-0.054	0.000
86	A	110	ASN	0	-0.086	-0.075	2.386	-31.297	-26.941	1.122	-2.973	-2.505	-0.040
87	A	111	GLN	0	-0.010	0.015	3.966	-9.401	-9.243	-0.001	-0.109	-0.048	-0.001
89	A	113	GLU	-1	-0.873	-0.924	4.741	-47.144	-47.002	-0.001	-0.009	-0.132	0.000
90	A	114	ALA	0	-0.048	-0.040	3.786	-0.145	-0.058	-0.001	-0.033	-0.054	0.000
6	A	28	LYS	1	0.913	0.979	6.463	37.770	37.770	0.000	0.000	0.000	0.000
7	A	29	ASN	0	-0.034	-0.021	5.711	6.106	6.106	0.000	0.000	0.000	0.000
8	A	30	GLU	-1	-0.789	-0.876	7.864	-25.371	-25.371	0.000	0.000	0.000	0.000
9	A	31	ALA	0	0.027	0.022	10.340	2.633	2.633	0.000	0.000	0.000	0.000
10	A	32	VAL	0	-0.022	-0.024	11.948	2.009	2.009	0.000	0.000	0.000	0.000
11	A	33	LYS	1	0.770	0.872	10.459	26.371	26.371	0.000	0.000	0.000	0.000
12	A	34	ILE	0	0.016	0.020	13.915	1.339	1.339	0.000	0.000	0.000	0.000
13	A	35	TYR	0	0.031	-0.012	16.303	1.012	1.012	0.000	0.000	0.000	0.000
14	A	36	ARG	1	0.933	0.991	15.629	17.515	17.515	0.000	0.000	0.000	0.000
15	A	37	ASP	-1	-0.802	-0.874	19.982	-13.341	-13.341	0.000	0.000	0.000	0.000
16	A	38	HIS	1	0.871	0.941	21.805	13.594	13.594	0.000	0.000	0.000	0.000
17	A	39	PRO	0	0.027	0.022	21.940	-0.664	-0.664	0.000	0.000	0.000	0.000
18	A	40	VAL	0	0.024	0.009	22.785	0.512	0.512	0.000	0.000	0.000	0.000
19	A	41	SER	0	-0.085	-0.048	21.991	-0.605	-0.605	0.000	0.000	0.000	0.000
20	A	42	PHE	0	-0.022	-0.026	20.642	0.420	0.420	0.000	0.000	0.000	0.000
21	A	43	TYR	0	-0.020	-0.057	19.969	0.594	0.594	0.000	0.000	0.000	0.000
22	A	44	CYS	0	-0.068	-0.028	25.096	0.095	0.095	0.000	0.000	0.000	0.000
23	A	45	GLY	0	0.036	0.029	26.401	0.412	0.412	0.000	0.000	0.000	0.000
24	A	46	CYS	0	-0.109	-0.013	26.570	0.200	0.200	0.000	0.000	0.000	0.000
25	A	47	GLU	-1	-0.849	-0.924	25.655	-11.101	-11.101	0.000	0.000	0.000	0.000
26	A	48	ILE	0	-0.077	-0.036	19.987	-0.380	-0.380	0.000	0.000	0.000	0.000
27	A	49	ARG	1	0.974	0.983	23.100	11.706	11.706	0.000	0.000	0.000	0.000
28	A	50	TRP	0	-0.002	-0.013	16.227	-0.863	-0.863	0.000	0.000	0.000	0.000
29	A	51	GLN	0	0.046	0.021	18.647	0.982	0.982	0.000	0.000	0.000	0.000
30	A	52	GLY	0	0.008	0.007	16.708	-0.442	-0.442	0.000	0.000	0.000	0.000
31	A	53	LYS	1	0.923	0.957	8.482	24.385	24.385	0.000	0.000	0.000	0.000
32	A	54	LYS	1	0.875	0.941	13.238	13.596	13.596	0.000	0.000	0.000	0.000
33	A	55	GLY	0	0.080	0.036	15.902	0.463	0.463	0.000	0.000	0.000	0.000
34	A	56	ILE	0	-0.043	-0.042	18.659	-0.275	-0.275	0.000	0.000	0.000	0.000
35	A	57	PRO	0	-0.029	0.003	21.770	0.097	0.097	0.000	0.000	0.000	0.000
36	A	58	ASP	-1	-0.819	-0.893	24.240	-9.952	-9.952	0.000	0.000	0.000	0.000
37	A	59	LEU	0	-0.037	-0.041	26.155	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	60	GLU	-1	-0.908	-0.938	29.462	-8.556	-8.556	0.000	0.000	0.000	0.000
39	A	61	SER	0	0.006	-0.010	29.596	0.045	0.045	0.000	0.000	0.000	0.000
40	A	63	GLY	0	0.085	0.044	32.006	0.038	0.038	0.000	0.000	0.000	0.000
41	A	64	TYR	0	-0.060	-0.078	27.097	-0.147	-0.147	0.000	0.000	0.000	0.000
42	A	65	GLN	0	-0.034	-0.014	31.210	0.054	0.054	0.000	0.000	0.000	0.000
43	A	66	VAL	0	-0.017	-0.021	28.547	-0.294	-0.294	0.000	0.000	0.000	0.000
44	A	67	ARG	1	0.898	0.955	28.094	10.914	10.914	0.000	0.000	0.000	0.000
45	A	68	LYS	1	0.914	0.942	28.818	10.542	10.542	0.000	0.000	0.000	0.000
46	A	69	ASN	0	-0.055	-0.031	23.653	-0.104	-0.104	0.000	0.000	0.000	0.000
47	A	70	GLU	-1	-0.787	-0.896	25.655	-10.405	-10.405	0.000	0.000	0.000	0.000
48	A	71	ASN	0	-0.001	0.003	21.457	-0.516	-0.516	0.000	0.000	0.000	0.000
49	A	72	ARG	1	0.798	0.866	17.647	15.560	15.560	0.000	0.000	0.000	0.000
50	A	73	ALA	0	0.050	0.032	21.927	-0.451	-0.451	0.000	0.000	0.000	0.000
51	A	74	SER	0	-0.021	-0.008	22.837	-0.129	-0.129	0.000	0.000	0.000	0.000
52	A	75	ARG	1	0.786	0.865	17.592	15.722	15.722	0.000	0.000	0.000	0.000
53	A	76	ILE	0	0.025	0.044	16.579	0.132	0.132	0.000	0.000	0.000	0.000
54	A	77	GLU	-1	-0.811	-0.846	15.096	-17.905	-17.905	0.000	0.000	0.000	0.000
55	A	78	TRP	0	-0.022	-0.022	11.713	0.009	0.009	0.000	0.000	0.000	0.000
56	A	79	GLU	-1	-0.765	-0.833	13.188	-18.801	-18.801	0.000	0.000	0.000	0.000
57	A	80	HIS	0	-0.058	-0.040	8.605	0.676	0.676	0.000	0.000	0.000	0.000
58	A	81	VAL	0	0.052	0.027	13.763	1.100	1.100	0.000	0.000	0.000	0.000
59	A	82	VAL	0	0.052	0.032	15.392	1.246	1.246	0.000	0.000	0.000	0.000
60	A	83	PRO	0	0.016	0.000	14.230	-1.811	-1.811	0.000	0.000	0.000	0.000
61	A	84	ALA	0	0.037	0.001	10.774	0.061	0.061	0.000	0.000	0.000	0.000
62	A	85	TRP	0	-0.001	-0.002	12.243	-0.425	-0.425	0.000	0.000	0.000	0.000
63	A	86	GLN	0	-0.013	0.000	15.342	0.903	0.903	0.000	0.000	0.000	0.000
64	A	87	PHE	0	0.036	0.019	8.940	0.520	0.520	0.000	0.000	0.000	0.000
65	A	88	GLY	0	0.012	0.010	12.527	-0.732	-0.732	0.000	0.000	0.000	0.000
66	A	89	HIS	0	-0.097	-0.068	13.154	0.934	0.934	0.000	0.000	0.000	0.000
67	A	90	GLN	0	0.044	0.019	16.624	0.662	0.662	0.000	0.000	0.000	0.000
68	A	91	LEU	0	0.026	0.036	11.633	0.334	0.334	0.000	0.000	0.000	0.000
69	A	92	GLN	0	0.053	0.013	15.545	0.212	0.212	0.000	0.000	0.000	0.000
70	A	93	CYS	0	-0.007	0.033	9.172	-0.262	-0.262	0.000	0.000	0.000	0.000
71	A	94	TRP	0	0.035	0.018	11.401	-0.597	-0.597	0.000	0.000	0.000	0.000
72	A	95	GLN	0	0.002	-0.010	14.978	1.165	1.165	0.000	0.000	0.000	0.000
73	A	96	GLN	0	0.019	0.022	17.501	0.804	0.804	0.000	0.000	0.000	0.000
74	A	97	GLY	0	0.004	0.004	16.256	0.323	0.323	0.000	0.000	0.000	0.000
75	A	98	GLY	0	-0.025	-0.008	14.743	-0.785	-0.785	0.000	0.000	0.000	0.000
76	A	99	ARG	1	0.850	0.909	8.295	30.116	30.116	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.962	0.996	9.556	18.120	18.120	0.000	0.000	0.000	0.000
78	A	101	ASN	0	-0.006	0.003	10.239	-1.483	-1.483	0.000	0.000	0.000	0.000
80	A	104	ARG	1	0.857	0.935	5.859	18.507	18.507	0.000	0.000	0.000	0.000
81	A	105	THR	0	-0.011	-0.027	8.628	1.386	1.386	0.000	0.000	0.000	0.000
82	A	106	SER	0	0.046	0.037	8.331	1.099	1.099	0.000	0.000	0.000	0.000
83	A	107	PRO	0	0.029	0.006	6.249	-5.686	-5.686	0.000	0.000	0.000	0.000
84	A	108	GLU	-1	-0.835	-0.914	6.769	-26.958	-26.958	0.000	0.000	0.000	0.000
85	A	109	PHE	0	0.007	-0.006	6.363	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	112	MET	0	0.028	0.024	6.537	1.729	1.729	0.000	0.000	0.000	0.000
91	A	115	ASP	-1	-0.717	-0.795	5.893	-22.277	-22.277	0.000	0.000	0.000	0.000
92	A	116	LEU	0	0.029	-0.002	9.458	2.043	2.043	0.000	0.000	0.000	0.000
93	A	117	HIS	1	0.798	0.923	11.572	21.760	21.760	0.000	0.000	0.000	0.000
94	A	118	ASN	0	0.037	0.008	11.812	3.150	3.150	0.000	0.000	0.000	0.000
95	A	119	LEU	0	-0.057	-0.003	8.706	0.202	0.202	0.000	0.000	0.000	0.000
96	A	120	THR	0	-0.019	0.001	13.379	0.832	0.832	0.000	0.000	0.000	0.000
97	A	121	PRO	0	0.000	0.015	16.201	-0.703	-0.703	0.000	0.000	0.000	0.000
98	A	122	ALA	0	0.038	0.021	17.900	1.118	1.118	0.000	0.000	0.000	0.000
99	A	123	ILE	0	0.075	0.039	19.318	-0.541	-0.541	0.000	0.000	0.000	0.000
100	A	124	GLY	0	0.012	-0.009	19.252	-0.176	-0.176	0.000	0.000	0.000	0.000
101	A	125	GLU	-1	-0.754	-0.845	20.083	-11.504	-11.504	0.000	0.000	0.000	0.000
102	A	126	VAL	0	0.046	0.021	23.118	0.026	0.026	0.000	0.000	0.000	0.000
103	A	127	ASN	0	-0.029	-0.023	15.418	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	128	GLY	0	-0.043	-0.037	19.714	-0.245	-0.245	0.000	0.000	0.000	0.000
105	A	129	ASN	0	-0.042	-0.001	20.562	0.778	0.778	0.000	0.000	0.000	0.000
106	A	130	ARG	1	0.881	0.948	18.115	16.494	16.494	0.000	0.000	0.000	0.000
107	A	131	SER	0	-0.023	-0.005	19.598	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	132	ASN	0	-0.023	-0.028	17.969	-0.255	-0.255	0.000	0.000	0.000	0.000
109	A	133	PHE	0	0.005	0.014	19.428	0.197	0.197	0.000	0.000	0.000	0.000
110	A	134	SER	0	0.008	0.012	21.998	-0.493	-0.493	0.000	0.000	0.000	0.000
111	A	135	PHE	0	0.012	0.003	20.813	0.294	0.294	0.000	0.000	0.000	0.000
112	A	136	SER	0	0.005	-0.004	25.796	0.302	0.302	0.000	0.000	0.000	0.000
113	A	137	GLN	0	0.048	0.004	29.550	-0.364	-0.364	0.000	0.000	0.000	0.000
114	A	138	TRP	0	-0.005	-0.012	30.309	0.012	0.012	0.000	0.000	0.000	0.000
115	A	139	ASN	0	0.027	0.002	35.899	-0.102	-0.102	0.000	0.000	0.000	0.000
116	A	140	GLY	0	0.012	0.015	39.097	0.026	0.026	0.000	0.000	0.000	0.000
117	A	141	ILE	0	-0.042	-0.022	36.855	-0.245	-0.245	0.000	0.000	0.000	0.000
118	A	142	ASP	-1	-0.841	-0.913	35.948	-8.636	-8.636	0.000	0.000	0.000	0.000
119	A	143	GLY	0	0.016	0.007	33.204	-0.324	-0.324	0.000	0.000	0.000	0.000
120	A	144	VAL	0	-0.112	-0.053	29.979	0.223	0.223	0.000	0.000	0.000	0.000
121	A	145	THR	0	0.052	0.020	31.873	-0.265	-0.265	0.000	0.000	0.000	0.000
122	A	146	TYR	0	-0.017	-0.045	27.466	-0.186	-0.186	0.000	0.000	0.000	0.000
123	A	147	GLY	0	0.034	0.019	31.863	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	148	GLN	0	0.011	0.018	34.762	0.192	0.192	0.000	0.000	0.000	0.000
125	A	150	GLU	-1	-0.734	-0.845	31.753	-10.099	-10.099	0.000	0.000	0.000	0.000
126	A	151	MET	0	-0.059	-0.018	24.398	-0.107	-0.107	0.000	0.000	0.000	0.000
127	A	152	GLN	0	0.024	0.009	29.847	0.306	0.306	0.000	0.000	0.000	0.000
128	A	153	VAL	0	-0.026	-0.013	26.424	-0.405	-0.405	0.000	0.000	0.000	0.000
129	A	154	ASN	0	0.018	0.018	29.299	0.095	0.095	0.000	0.000	0.000	0.000
130	A	155	PHE	0	-0.056	-0.055	26.192	-0.248	-0.248	0.000	0.000	0.000	0.000
131	A	156	LYS	1	0.909	0.966	29.712	8.402	8.402	0.000	0.000	0.000	0.000
132	A	157	GLU	-1	-0.853	-0.928	31.390	-9.234	-9.234	0.000	0.000	0.000	0.000
133	A	158	ARG	1	0.829	0.926	22.663	12.455	12.455	0.000	0.000	0.000	0.000
134	A	159	THR	0	0.037	0.027	26.216	-0.583	-0.583	0.000	0.000	0.000	0.000
135	A	160	ALA	0	0.010	-0.011	25.237	0.136	0.136	0.000	0.000	0.000	0.000
136	A	161	MET	0	0.028	0.059	27.333	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	162	PRO	0	-0.011	-0.002	25.460	0.021	0.021	0.000	0.000	0.000	0.000
138	A	163	PRO	0	0.029	0.002	27.244	0.306	0.306	0.000	0.000	0.000	0.000
139	A	164	GLU	-1	-0.828	-0.904	28.630	-9.634	-9.634	0.000	0.000	0.000	0.000
140	A	165	ARG	1	0.765	0.840	27.356	10.537	10.537	0.000	0.000	0.000	0.000
141	A	166	ALA	0	0.001	0.009	24.123	-0.350	-0.350	0.000	0.000	0.000	0.000
142	A	167	ARG	1	0.838	0.933	24.981	9.723	9.723	0.000	0.000	0.000	0.000
143	A	168	GLY	0	0.075	0.048	26.261	-0.219	-0.219	0.000	0.000	0.000	0.000
144	A	169	ALA	0	0.044	0.024	22.319	-0.325	-0.325	0.000	0.000	0.000	0.000
145	A	170	ILE	0	-0.060	-0.023	21.418	-0.875	-0.875	0.000	0.000	0.000	0.000
146	A	171	ALA	0	0.019	0.004	21.836	-0.550	-0.550	0.000	0.000	0.000	0.000
147	A	172	ARG	1	0.766	0.854	23.015	11.736	11.736	0.000	0.000	0.000	0.000
148	A	173	THR	0	-0.040	-0.012	16.948	-0.844	-0.844	0.000	0.000	0.000	0.000
149	A	174	TYR	0	-0.028	-0.038	18.548	-0.936	-0.936	0.000	0.000	0.000	0.000
150	A	175	LEU	0	-0.031	-0.007	20.429	-0.233	-0.233	0.000	0.000	0.000	0.000
151	A	176	TYR	0	0.000	-0.016	13.401	0.172	0.172	0.000	0.000	0.000	0.000
152	A	177	MET	0	-0.039	-0.019	12.091	-0.715	-0.715	0.000	0.000	0.000	0.000
153	A	178	SER	0	-0.092	-0.054	17.009	-0.108	-0.108	0.000	0.000	0.000	0.000
154	A	179	GLU	-1	-0.807	-0.870	20.052	-13.380	-13.380	0.000	0.000	0.000	0.000
155	A	180	GLN	0	-0.024	-0.008	14.618	0.772	0.772	0.000	0.000	0.000	0.000
156	A	181	TYR	0	-0.038	-0.068	11.389	-1.575	-1.575	0.000	0.000	0.000	0.000
157	A	182	GLY	0	0.023	0.032	16.089	0.001	0.001	0.000	0.000	0.000	0.000
158	A	183	LEU	0	-0.045	-0.012	15.047	0.528	0.528	0.000	0.000	0.000	0.000
159	A	184	ARG	1	0.973	0.984	19.299	13.246	13.246	0.000	0.000	0.000	0.000
160	A	185	LEU	0	0.032	0.028	21.277	0.051	0.051	0.000	0.000	0.000	0.000
161	A	186	SER	0	0.020	0.006	24.314	0.428	0.428	0.000	0.000	0.000	0.000
162	A	187	LYS	1	0.987	0.990	27.678	8.800	8.800	0.000	0.000	0.000	0.000
163	A	188	ALA	0	0.023	0.011	30.444	0.067	0.067	0.000	0.000	0.000	0.000
164	A	189	GLN	0	-0.008	-0.009	24.649	-0.452	-0.452	0.000	0.000	0.000	0.000
165	A	190	ASN	0	0.060	0.025	27.237	-0.385	-0.385	0.000	0.000	0.000	0.000
166	A	191	GLN	0	0.006	-0.010	28.075	0.146	0.146	0.000	0.000	0.000	0.000
167	A	192	LEU	0	-0.011	0.017	27.250	0.205	0.205	0.000	0.000	0.000	0.000
168	A	193	MET	0	-0.004	0.011	23.502	0.055	0.055	0.000	0.000	0.000	0.000
169	A	194	GLN	0	-0.010	-0.012	27.585	0.150	0.150	0.000	0.000	0.000	0.000
170	A	195	ALA	0	-0.007	0.004	30.279	0.165	0.165	0.000	0.000	0.000	0.000
171	A	196	TRP	0	-0.019	-0.052	25.920	-0.103	-0.103	0.000	0.000	0.000	0.000
172	A	197	ASN	0	0.037	0.023	27.758	-0.254	-0.254	0.000	0.000	0.000	0.000
173	A	198	ASN	0	-0.011	-0.003	29.289	-0.077	-0.077	0.000	0.000	0.000	0.000
174	A	199	GLN	0	-0.010	0.010	33.050	0.290	0.290	0.000	0.000	0.000	0.000
175	A	200	TYR	0	-0.082	-0.061	30.034	0.087	0.087	0.000	0.000	0.000	0.000
176	A	201	PRO	0	0.102	0.053	29.714	-0.503	-0.503	0.000	0.000	0.000	0.000
177	A	202	VAL	0	-0.038	-0.006	26.095	-0.275	-0.275	0.000	0.000	0.000	0.000
178	A	203	SER	0	-0.020	-0.021	26.260	0.269	0.269	0.000	0.000	0.000	0.000
179	A	204	GLU	-1	-0.861	-0.943	27.077	-10.806	-10.806	0.000	0.000	0.000	0.000
180	A	205	TRP	0	-0.024	-0.023	19.701	-0.390	-0.390	0.000	0.000	0.000	0.000
181	A	206	GLU	-1	-0.776	-0.865	22.470	-13.492	-13.492	0.000	0.000	0.000	0.000
182	A	207	CYS	0	-0.024	0.012	22.342	-0.572	-0.572	0.000	0.000	0.000	0.000
183	A	208	VAL	0	0.023	0.010	22.970	-0.444	-0.444	0.000	0.000	0.000	0.000
184	A	209	ARG	1	0.810	0.889	15.891	17.851	17.851	0.000	0.000	0.000	0.000
185	A	210	ASP	-1	-0.745	-0.857	18.509	-17.129	-17.129	0.000	0.000	0.000	0.000
186	A	211	GLN	0	0.062	0.037	19.119	-0.971	-0.971	0.000	0.000	0.000	0.000
187	A	212	LYS	1	0.743	0.856	18.010	14.580	14.580	0.000	0.000	0.000	0.000
188	A	213	ILE	0	-0.037	-0.028	13.399	-0.930	-0.930	0.000	0.000	0.000	0.000
189	A	214	GLU	-1	-0.822	-0.879	14.930	-16.123	-16.123	0.000	0.000	0.000	0.000
190	A	215	LYS	1	0.924	0.965	16.829	14.027	14.027	0.000	0.000	0.000	0.000
191	A	216	VAL	0	-0.052	-0.025	11.533	-0.239	-0.239	0.000	0.000	0.000	0.000
192	A	217	GLN	0	-0.076	-0.050	10.221	-3.513	-3.513	0.000	0.000	0.000	0.000
193	A	218	GLY	0	0.021	0.021	12.271	-0.641	-0.641	0.000	0.000	0.000	0.000
194	A	219	ASN	0	0.023	0.000	14.322	0.003	0.003	0.000	0.000	0.000	0.000
195	A	220	SER	0	-0.012	-0.016	16.646	-0.412	-0.412	0.000	0.000	0.000	0.000
196	A	221	ASN	0	-0.063	-0.053	18.414	0.092	0.092	0.000	0.000	0.000	0.000
197	A	222	ARG	1	0.826	0.857	19.882	13.043	13.043	0.000	0.000	0.000	0.000
198	A	223	PHE	0	0.026	0.013	21.863	0.603	0.603	0.000	0.000	0.000	0.000
199	A	224	VAL	0	-0.070	-0.035	21.744	0.380	0.380	0.000	0.000	0.000	0.000
200	A	225	ARG	1	0.830	0.875	21.464	14.414	14.414	0.000	0.000	0.000	0.000
201	A	226	GLU	-1	-0.851	-0.912	25.441	-11.392	-11.392	0.000	0.000	0.000	0.000
202	A	227	GLN	0	-0.048	-0.034	27.834	0.644	0.644	0.000	0.000	0.000	0.000
203	A	229	PRO	0	-0.003	0.011	29.142	0.131	0.131	0.000	0.000	0.000	0.000
204	A	230	ASN	-1	-0.962	-0.986	27.620	-11.165	-11.165	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:SER)