FMO DATABASE

FMODB ID: LG6L9

Calculation Name: 4R7O-C-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | glycerol | di(hydroxyethyl)ether | 1,2-ethanediol | magnesium ion

Ligand 3-letter code: SO4 | GOL | PEG | EDO | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4R7O

Chain ID: C

ChEMBL ID:

UniProt ID: A0A0F7

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	280
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4194568.099789
FMO2-HF: Nuclear repulsion	4081060.512799
FMO2-HF: Total energy	-113507.58699
FMO2-MP2: Total energy	-113837.653006

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:34:ASN)

Summations of interaction energy for fragment #1(A:34:ASN)

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.
64.28	66.726	0.049	-0.851	-1.645	-0.003

Interaction energy analysis for fragmet #1(A:34:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / q_NPA : 0.925

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	36	ASN	0	0.041	0.033	3.589	6.468	8.035	0.004	-0.583	-0.989	-0.001
4	A	37	LYS	1	0.841	0.936	2.897	37.296	38.033	0.046	-0.238	-0.545	-0.002
5	A	38	PHE	0	0.094	0.049	4.385	4.762	4.904	-0.001	-0.030	-0.111	0.000
6	A	39	LEU	0	-0.040	-0.026	7.914	-1.608	-1.608	0.000	0.000	0.000	0.000
7	A	40	ASN	0	0.008	0.001	10.391	2.403	2.403	0.000	0.000	0.000	0.000
8	A	41	ILE	0	0.016	0.010	13.663	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	42	ALA	0	0.013	0.003	16.092	0.762	0.762	0.000	0.000	0.000	0.000
10	A	43	HIS	0	-0.001	-0.006	19.436	0.375	0.375	0.000	0.000	0.000	0.000
11	A	44	ARG	1	0.898	0.959	21.967	12.022	12.022	0.000	0.000	0.000	0.000
12	A	45	GLY	0	0.021	0.009	22.452	0.572	0.572	0.000	0.000	0.000	0.000
13	A	46	ALA	0	-0.037	-0.014	23.119	-0.328	-0.328	0.000	0.000	0.000	0.000
14	A	47	SER	0	0.013	-0.010	24.423	0.556	0.556	0.000	0.000	0.000	0.000
15	A	48	GLY	0	-0.031	-0.010	25.963	0.410	0.410	0.000	0.000	0.000	0.000
16	A	49	HIS	0	-0.061	-0.060	24.728	0.721	0.721	0.000	0.000	0.000	0.000
17	A	50	ALA	0	0.006	0.024	28.924	0.401	0.401	0.000	0.000	0.000	0.000
18	A	51	PRO	0	0.006	0.021	29.806	-0.257	-0.257	0.000	0.000	0.000	0.000
19	A	52	GLU	-1	-0.797	-0.863	28.569	-10.613	-10.613	0.000	0.000	0.000	0.000
20	A	53	HIS	0	-0.056	-0.027	25.445	0.239	0.239	0.000	0.000	0.000	0.000
21	A	54	THR	0	0.034	0.014	29.212	0.347	0.347	0.000	0.000	0.000	0.000
22	A	55	PHE	0	0.030	-0.009	27.897	-0.398	-0.398	0.000	0.000	0.000	0.000
23	A	56	ALA	0	0.024	0.027	28.424	-0.313	-0.313	0.000	0.000	0.000	0.000
24	A	57	SER	0	-0.032	-0.008	26.497	-0.368	-0.368	0.000	0.000	0.000	0.000
25	A	58	TYR	0	0.013	-0.026	24.183	-0.552	-0.552	0.000	0.000	0.000	0.000
26	A	59	ASP	-1	-0.794	-0.866	23.590	-11.730	-11.730	0.000	0.000	0.000	0.000
27	A	60	LEU	0	-0.011	0.000	24.570	-0.333	-0.333	0.000	0.000	0.000	0.000
28	A	61	VAL	0	0.011	0.009	18.748	-0.552	-0.552	0.000	0.000	0.000	0.000
29	A	62	LYS	1	0.910	0.942	16.607	16.178	16.178	0.000	0.000	0.000	0.000
30	A	63	LYS	1	0.913	0.949	19.024	11.738	11.738	0.000	0.000	0.000	0.000
31	A	64	MET	0	-0.020	-0.006	20.218	-0.296	-0.296	0.000	0.000	0.000	0.000
32	A	65	LYS	1	0.872	0.955	15.076	15.847	15.847	0.000	0.000	0.000	0.000
33	A	66	ALA	0	0.062	0.044	14.726	-1.081	-1.081	0.000	0.000	0.000	0.000
34	A	67	ASP	-1	-0.885	-0.944	9.627	-29.942	-29.942	0.000	0.000	0.000	0.000
35	A	68	TYR	0	0.002	-0.019	10.777	-0.541	-0.541	0.000	0.000	0.000	0.000
36	A	69	LEU	0	-0.003	0.013	15.287	0.428	0.428	0.000	0.000	0.000	0.000
37	A	70	GLU	-1	-0.857	-0.921	19.105	-14.205	-14.205	0.000	0.000	0.000	0.000
38	A	71	LEU	0	-0.014	-0.017	20.615	0.640	0.640	0.000	0.000	0.000	0.000
39	A	72	ASP	-1	-0.727	-0.842	23.842	-12.120	-12.120	0.000	0.000	0.000	0.000
40	A	73	ILE	0	-0.025	-0.021	26.673	0.267	0.267	0.000	0.000	0.000	0.000
41	A	74	GLN	0	0.031	0.027	28.990	0.372	0.372	0.000	0.000	0.000	0.000
42	A	75	LEU	0	-0.040	-0.020	32.756	-0.137	-0.137	0.000	0.000	0.000	0.000
43	A	76	THR	0	-0.021	-0.027	35.066	0.088	0.088	0.000	0.000	0.000	0.000
44	A	77	LYS	1	0.982	1.004	38.363	6.846	6.846	0.000	0.000	0.000	0.000
45	A	78	ASP	-1	-0.851	-0.903	40.579	-7.802	-7.802	0.000	0.000	0.000	0.000
46	A	79	GLY	0	-0.027	-0.013	37.954	-0.069	-0.069	0.000	0.000	0.000	0.000
47	A	80	GLN	0	-0.003	-0.002	35.325	-0.436	-0.436	0.000	0.000	0.000	0.000
48	A	81	LEU	0	0.021	0.013	29.036	0.000	0.000	0.000	0.000	0.000	0.000
49	A	82	ILE	0	-0.001	-0.004	31.894	-0.060	-0.060	0.000	0.000	0.000	0.000
50	A	83	ALA	0	0.007	0.010	28.103	-0.181	-0.181	0.000	0.000	0.000	0.000
51	A	84	MET	0	-0.009	-0.016	29.760	0.336	0.336	0.000	0.000	0.000	0.000
52	A	85	HIS	1	0.861	0.925	27.817	10.686	10.686	0.000	0.000	0.000	0.000
53	A	86	ASP	-1	-0.813	-0.864	30.567	-9.563	-9.563	0.000	0.000	0.000	0.000
54	A	87	THR	0	-0.025	-0.034	34.134	-0.090	-0.090	0.000	0.000	0.000	0.000
55	A	88	ALA	0	0.001	0.028	36.553	0.171	0.171	0.000	0.000	0.000	0.000
56	A	89	VAL	0	-0.004	-0.019	37.835	-0.209	-0.209	0.000	0.000	0.000	0.000
57	A	90	ASP	-1	-0.784	-0.850	39.178	-7.523	-7.523	0.000	0.000	0.000	0.000
58	A	91	ARG	1	0.742	0.844	32.097	9.566	9.566	0.000	0.000	0.000	0.000
59	A	92	THR	0	-0.032	-0.023	33.632	0.044	0.044	0.000	0.000	0.000	0.000
60	A	93	THR	0	-0.029	-0.030	36.937	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	94	ASN	0	0.003	0.006	39.774	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	95	GLY	0	0.023	0.019	42.495	0.203	0.203	0.000	0.000	0.000	0.000
63	A	96	THR	0	-0.046	-0.047	43.633	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	97	GLY	0	0.026	0.004	43.696	0.095	0.095	0.000	0.000	0.000	0.000
65	A	98	GLU	-1	-0.802	-0.900	40.065	-8.255	-8.255	0.000	0.000	0.000	0.000
66	A	99	VAL	0	0.007	-0.011	36.209	0.136	0.136	0.000	0.000	0.000	0.000
67	A	100	ARG	1	0.850	0.924	38.256	8.184	8.184	0.000	0.000	0.000	0.000
68	A	101	ASP	-1	-0.898	-0.948	40.522	-7.172	-7.172	0.000	0.000	0.000	0.000
69	A	102	LYS	1	0.803	0.917	41.423	7.502	7.502	0.000	0.000	0.000	0.000
70	A	103	THR	0	-0.048	-0.056	41.529	-0.186	-0.186	0.000	0.000	0.000	0.000
71	A	104	LEU	0	0.036	-0.003	36.747	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	105	SER	0	-0.024	-0.013	40.101	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	106	GLU	-1	-0.780	-0.867	43.188	-7.079	-7.079	0.000	0.000	0.000	0.000
74	A	107	ILE	0	0.020	0.024	36.919	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	108	LYS	1	0.787	0.869	34.788	8.857	8.857	0.000	0.000	0.000	0.000
76	A	109	SER	0	-0.062	-0.036	40.293	0.074	0.074	0.000	0.000	0.000	0.000
77	A	110	LEU	0	-0.019	0.004	39.950	0.107	0.107	0.000	0.000	0.000	0.000
78	A	111	ASP	-1	-0.820	-0.862	39.938	-7.965	-7.965	0.000	0.000	0.000	0.000
79	A	112	ALA	0	0.047	0.001	35.560	0.045	0.045	0.000	0.000	0.000	0.000
80	A	113	GLY	0	-0.008	-0.014	35.478	-0.317	-0.317	0.000	0.000	0.000	0.000
81	A	114	SER	0	-0.012	-0.056	36.747	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	115	TRP	0	-0.015	-0.007	32.664	0.068	0.068	0.000	0.000	0.000	0.000
83	A	116	PHE	0	0.014	0.012	31.267	0.048	0.048	0.000	0.000	0.000	0.000
84	A	117	ASN	0	0.007	-0.016	36.544	-0.213	-0.213	0.000	0.000	0.000	0.000
85	A	118	LYS	1	0.948	0.981	39.077	7.247	7.247	0.000	0.000	0.000	0.000
86	A	119	ALA	0	-0.017	-0.002	36.682	0.087	0.087	0.000	0.000	0.000	0.000
87	A	120	TYR	0	-0.026	-0.021	32.632	-0.157	-0.157	0.000	0.000	0.000	0.000
88	A	121	PRO	0	0.054	0.024	36.954	-0.104	-0.104	0.000	0.000	0.000	0.000
89	A	122	GLU	-1	-0.916	-0.955	36.457	-7.998	-7.998	0.000	0.000	0.000	0.000
90	A	123	LYS	1	0.770	0.883	30.361	9.915	9.915	0.000	0.000	0.000	0.000
91	A	124	ALA	0	-0.035	0.002	35.089	-0.165	-0.165	0.000	0.000	0.000	0.000
92	A	125	LYS	1	0.922	0.963	33.260	9.273	9.273	0.000	0.000	0.000	0.000
93	A	126	GLN	0	0.060	0.034	38.113	0.024	0.024	0.000	0.000	0.000	0.000
94	A	127	GLU	-1	-0.924	-0.963	34.204	-8.902	-8.902	0.000	0.000	0.000	0.000
95	A	128	TYR	0	-0.047	-0.055	31.951	-0.242	-0.242	0.000	0.000	0.000	0.000
96	A	129	VAL	0	-0.016	-0.002	36.853	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	130	GLY	0	-0.009	-0.007	40.026	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	131	GLN	0	-0.045	-0.024	33.772	-0.270	-0.270	0.000	0.000	0.000	0.000
99	A	132	LYS	1	0.856	0.919	35.609	7.910	7.910	0.000	0.000	0.000	0.000
100	A	133	VAL	0	0.063	0.036	33.494	-0.260	-0.260	0.000	0.000	0.000	0.000
101	A	134	PRO	0	-0.014	0.012	29.594	0.182	0.182	0.000	0.000	0.000	0.000
102	A	135	THR	0	0.027	0.013	31.913	-0.108	-0.108	0.000	0.000	0.000	0.000
103	A	136	LEU	0	0.012	-0.008	24.795	-0.252	-0.252	0.000	0.000	0.000	0.000
104	A	137	GLU	-1	-0.775	-0.840	27.523	-10.339	-10.339	0.000	0.000	0.000	0.000
105	A	138	GLU	-1	-0.764	-0.873	29.139	-9.531	-9.531	0.000	0.000	0.000	0.000
106	A	139	ILE	0	-0.026	-0.006	24.117	-0.198	-0.198	0.000	0.000	0.000	0.000
107	A	140	PHE	0	-0.025	-0.020	22.599	-0.453	-0.453	0.000	0.000	0.000	0.000
108	A	141	GLN	0	-0.018	-0.009	25.526	-0.099	-0.099	0.000	0.000	0.000	0.000
109	A	142	LYS	1	0.814	0.922	27.082	10.742	10.742	0.000	0.000	0.000	0.000
110	A	143	TYR	0	-0.025	-0.041	21.915	-0.155	-0.155	0.000	0.000	0.000	0.000
111	A	144	GLY	0	0.079	0.064	22.097	-0.584	-0.584	0.000	0.000	0.000	0.000
112	A	145	ARG	1	0.899	0.950	18.592	15.002	15.002	0.000	0.000	0.000	0.000
113	A	146	SER	0	-0.098	-0.047	17.709	-1.004	-1.004	0.000	0.000	0.000	0.000
114	A	147	MET	0	-0.039	-0.007	16.309	-0.569	-0.569	0.000	0.000	0.000	0.000
115	A	148	LYS	1	0.839	0.935	9.932	25.846	25.846	0.000	0.000	0.000	0.000
116	A	149	TYR	0	0.027	-0.011	15.913	0.393	0.393	0.000	0.000	0.000	0.000
117	A	150	TYR	0	-0.014	-0.034	14.215	-0.608	-0.608	0.000	0.000	0.000	0.000
118	A	151	ILE	0	0.013	0.002	18.378	0.628	0.628	0.000	0.000	0.000	0.000
119	A	152	GLU	-1	-0.885	-0.954	21.860	-12.830	-12.830	0.000	0.000	0.000	0.000
120	A	153	THR	0	-0.027	-0.019	24.388	0.318	0.318	0.000	0.000	0.000	0.000
121	A	154	LYS	1	0.956	0.990	26.961	9.745	9.745	0.000	0.000	0.000	0.000
122	A	155	SER	0	-0.009	-0.032	29.996	-0.297	-0.297	0.000	0.000	0.000	0.000
123	A	156	PRO	0	-0.021	-0.027	31.465	0.184	0.184	0.000	0.000	0.000	0.000
124	A	157	ASP	-1	-0.828	-0.884	33.845	-8.876	-8.876	0.000	0.000	0.000	0.000
125	A	158	VAL	0	-0.044	-0.018	34.888	0.206	0.206	0.000	0.000	0.000	0.000
126	A	159	TYR	0	-0.025	-0.060	33.197	0.258	0.258	0.000	0.000	0.000	0.000
127	A	160	PRO	0	0.032	0.023	34.520	-0.291	-0.291	0.000	0.000	0.000	0.000
128	A	161	GLY	0	0.014	0.018	33.837	0.131	0.131	0.000	0.000	0.000	0.000
129	A	162	MET	0	-0.020	0.013	29.547	-0.189	-0.189	0.000	0.000	0.000	0.000
130	A	163	GLU	-1	-0.798	-0.890	27.819	-10.948	-10.948	0.000	0.000	0.000	0.000
131	A	164	GLU	-1	-0.782	-0.885	28.251	-10.331	-10.331	0.000	0.000	0.000	0.000
132	A	165	LYS	1	0.868	0.931	30.169	8.916	8.916	0.000	0.000	0.000	0.000
133	A	166	LEU	0	0.011	0.015	23.945	-0.102	-0.102	0.000	0.000	0.000	0.000
134	A	167	LEU	0	-0.017	-0.020	23.922	-0.403	-0.403	0.000	0.000	0.000	0.000
135	A	168	ALA	0	0.050	0.031	26.236	-0.203	-0.203	0.000	0.000	0.000	0.000
136	A	169	LEU	0	-0.017	-0.013	27.342	0.002	0.002	0.000	0.000	0.000	0.000
137	A	170	LEU	0	-0.028	-0.021	21.343	-0.304	-0.304	0.000	0.000	0.000	0.000
138	A	171	GLU	-1	-0.936	-0.967	23.213	-12.650	-12.650	0.000	0.000	0.000	0.000
139	A	172	LYS	1	0.844	0.920	25.138	9.840	9.840	0.000	0.000	0.000	0.000
140	A	173	TYR	0	-0.049	-0.057	24.434	0.163	0.163	0.000	0.000	0.000	0.000
141	A	174	ASN	0	-0.077	-0.034	21.923	-0.512	-0.512	0.000	0.000	0.000	0.000
142	A	175	LEU	0	-0.016	-0.010	19.410	-0.915	-0.915	0.000	0.000	0.000	0.000
143	A	176	ILE	0	-0.011	0.001	18.104	-1.266	-1.266	0.000	0.000	0.000	0.000
144	A	177	GLY	0	0.067	0.027	18.285	0.623	0.623	0.000	0.000	0.000	0.000
145	A	178	GLN	0	-0.005	-0.007	19.133	0.106	0.106	0.000	0.000	0.000	0.000
146	A	179	ASN	0	0.019	0.006	14.045	-1.163	-1.163	0.000	0.000	0.000	0.000
147	A	180	MET	0	0.043	0.037	12.417	-1.059	-1.059	0.000	0.000	0.000	0.000
148	A	181	SER	0	-0.056	-0.021	9.897	-0.954	-0.954	0.000	0.000	0.000	0.000
149	A	182	SER	0	-0.076	-0.039	11.099	-0.274	-0.274	0.000	0.000	0.000	0.000
150	A	183	SER	0	0.005	0.018	13.617	1.532	1.532	0.000	0.000	0.000	0.000
151	A	184	ARG	1	0.855	0.913	11.248	20.937	20.937	0.000	0.000	0.000	0.000
152	A	185	VAL	0	0.019	0.008	15.268	0.365	0.365	0.000	0.000	0.000	0.000
153	A	186	MET	0	-0.043	-0.006	10.896	-1.320	-1.320	0.000	0.000	0.000	0.000
154	A	187	ILE	0	0.009	0.008	16.346	0.831	0.831	0.000	0.000	0.000	0.000
155	A	188	GLN	0	0.015	-0.005	19.447	-1.256	-1.256	0.000	0.000	0.000	0.000
156	A	189	SER	0	0.047	-0.007	21.295	0.756	0.756	0.000	0.000	0.000	0.000
157	A	190	PHE	0	0.054	0.040	24.329	-0.422	-0.422	0.000	0.000	0.000	0.000
158	A	191	SER	0	0.000	0.010	26.867	0.163	0.163	0.000	0.000	0.000	0.000
159	A	192	LYS	1	1.003	1.006	26.096	11.572	11.572	0.000	0.000	0.000	0.000
160	A	193	ASP	-1	-0.863	-0.934	27.037	-10.538	-10.538	0.000	0.000	0.000	0.000
161	A	194	SER	0	0.007	-0.013	27.423	-0.193	-0.193	0.000	0.000	0.000	0.000
162	A	195	LEU	0	-0.020	-0.004	21.838	-0.239	-0.239	0.000	0.000	0.000	0.000
163	A	196	LYS	1	0.870	0.928	24.166	10.538	10.538	0.000	0.000	0.000	0.000
164	A	197	LYS	1	0.819	0.920	26.039	10.147	10.147	0.000	0.000	0.000	0.000
165	A	198	ILE	0	0.038	0.017	22.479	0.037	0.037	0.000	0.000	0.000	0.000
166	A	199	HIS	0	0.030	0.026	19.284	0.462	0.462	0.000	0.000	0.000	0.000
167	A	200	SER	0	-0.086	-0.043	23.176	0.061	0.061	0.000	0.000	0.000	0.000
168	A	201	ILE	0	-0.011	0.000	26.335	0.085	0.085	0.000	0.000	0.000	0.000
169	A	202	ASN	0	0.029	-0.001	21.298	-0.574	-0.574	0.000	0.000	0.000	0.000
170	A	203	LYS	1	0.872	0.933	19.335	13.051	13.051	0.000	0.000	0.000	0.000
171	A	204	ASN	0	-0.045	-0.021	16.956	-1.520	-1.520	0.000	0.000	0.000	0.000
172	A	205	ILE	0	0.050	0.013	16.589	-0.860	-0.860	0.000	0.000	0.000	0.000
173	A	206	PRO	0	-0.045	-0.026	12.838	0.158	0.158	0.000	0.000	0.000	0.000
174	A	207	LEU	0	0.010	0.026	15.223	0.502	0.502	0.000	0.000	0.000	0.000
175	A	208	VAL	0	-0.016	-0.013	15.497	-0.953	-0.953	0.000	0.000	0.000	0.000
176	A	209	GLN	0	0.039	0.018	18.231	0.799	0.799	0.000	0.000	0.000	0.000
177	A	210	LEU	0	-0.046	-0.007	20.738	-0.631	-0.631	0.000	0.000	0.000	0.000
178	A	211	LEU	0	0.001	0.005	22.389	0.392	0.392	0.000	0.000	0.000	0.000
179	A	212	TRP	0	-0.026	-0.010	24.971	-0.292	-0.292	0.000	0.000	0.000	0.000
180	A	213	TYR	0	-0.024	-0.024	24.015	0.018	0.018	0.000	0.000	0.000	0.000
181	A	214	TYR	0	0.050	0.018	29.191	-0.070	-0.070	0.000	0.000	0.000	0.000
182	A	215	PRO	0	0.012	0.016	32.684	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	216	ASN	0	0.021	-0.005	35.940	0.241	0.241	0.000	0.000	0.000	0.000
184	A	217	GLU	-1	-0.898	-0.954	38.650	-7.076	-7.076	0.000	0.000	0.000	0.000
185	A	218	ASN	0	-0.047	-0.020	41.791	0.210	0.210	0.000	0.000	0.000	0.000
186	A	219	ASN	0	-0.060	-0.031	39.061	-0.067	-0.067	0.000	0.000	0.000	0.000
187	A	220	GLU	-1	-0.928	-0.944	37.256	-8.400	-8.400	0.000	0.000	0.000	0.000
188	A	221	ILE	0	-0.050	-0.028	31.199	-0.156	-0.156	0.000	0.000	0.000	0.000
189	A	222	VAL	0	0.011	0.000	32.907	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	223	GLU	-1	-0.792	-0.915	27.309	-11.647	-11.647	0.000	0.000	0.000	0.000
191	A	224	TRP	0	-0.039	-0.009	30.156	0.334	0.334	0.000	0.000	0.000	0.000
192	A	225	SER	0	-0.012	-0.011	29.482	0.318	0.318	0.000	0.000	0.000	0.000
193	A	226	GLY	0	-0.020	-0.001	31.500	0.126	0.126	0.000	0.000	0.000	0.000
194	A	227	ILE	0	-0.079	-0.039	25.293	-0.073	-0.073	0.000	0.000	0.000	0.000
195	A	228	THR	0	-0.065	-0.029	23.908	-0.532	-0.532	0.000	0.000	0.000	0.000
196	A	229	HIS	0	-0.033	-0.026	27.311	0.718	0.718	0.000	0.000	0.000	0.000
197	A	230	GLU	-1	-0.842	-0.920	28.179	-10.225	-10.225	0.000	0.000	0.000	0.000
198	A	231	PRO	0	0.010	-0.007	25.313	-0.187	-0.187	0.000	0.000	0.000	0.000
199	A	232	LYS	1	0.921	0.950	26.029	9.630	9.630	0.000	0.000	0.000	0.000
200	A	233	ARG	1	0.931	0.969	28.665	9.760	9.760	0.000	0.000	0.000	0.000
201	A	234	VAL	0	-0.030	0.015	23.345	0.080	0.080	0.000	0.000	0.000	0.000
202	A	235	THR	0	0.012	-0.003	25.871	-0.173	-0.173	0.000	0.000	0.000	0.000
203	A	236	ASN	0	0.032	-0.002	22.143	-0.900	-0.900	0.000	0.000	0.000	0.000
204	A	237	ASP	-1	-0.879	-0.944	22.524	-12.427	-12.427	0.000	0.000	0.000	0.000
205	A	238	ASP	-1	-0.764	-0.853	24.477	-11.827	-11.827	0.000	0.000	0.000	0.000
206	A	239	PHE	0	0.030	0.004	19.221	-0.444	-0.444	0.000	0.000	0.000	0.000
207	A	240	GLN	0	-0.009	-0.001	19.142	-1.290	-1.290	0.000	0.000	0.000	0.000
208	A	241	GLU	-1	-0.840	-0.915	21.388	-11.977	-11.977	0.000	0.000	0.000	0.000
209	A	242	ILE	0	-0.002	0.004	19.314	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	243	LYS	1	0.841	0.915	13.637	20.211	20.211	0.000	0.000	0.000	0.000
211	A	244	LYS	1	0.822	0.903	18.396	11.832	11.832	0.000	0.000	0.000	0.000
212	A	245	TYR	0	-0.074	-0.059	20.752	0.292	0.292	0.000	0.000	0.000	0.000
213	A	246	ALA	0	-0.003	0.009	18.184	-0.211	-0.211	0.000	0.000	0.000	0.000
214	A	247	VAL	0	-0.042	-0.028	12.508	-0.485	-0.485	0.000	0.000	0.000	0.000
215	A	248	GLY	0	-0.004	-0.016	13.339	-1.965	-1.965	0.000	0.000	0.000	0.000
216	A	249	ILE	0	0.002	0.015	15.439	1.096	1.096	0.000	0.000	0.000	0.000
217	A	250	GLY	0	0.056	0.013	17.080	-1.134	-1.134	0.000	0.000	0.000	0.000
218	A	251	PRO	0	-0.024	0.012	18.805	0.732	0.732	0.000	0.000	0.000	0.000
219	A	252	ASN	0	0.035	0.012	21.531	-0.715	-0.715	0.000	0.000	0.000	0.000
220	A	253	LEU	0	-0.030	-0.024	21.612	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	254	ARG	1	0.794	0.862	23.660	11.586	11.586	0.000	0.000	0.000	0.000
222	A	255	ASN	0	0.017	0.006	27.438	-0.185	-0.185	0.000	0.000	0.000	0.000
223	A	256	ASP	-1	-0.860	-0.942	30.755	-9.844	-9.844	0.000	0.000	0.000	0.000
224	A	257	ASN	0	-0.084	-0.043	33.149	0.354	0.354	0.000	0.000	0.000	0.000
225	A	258	GLY	0	0.028	0.028	31.157	0.100	0.100	0.000	0.000	0.000	0.000
226	A	259	ASP	-1	-0.828	-0.883	30.929	-9.521	-9.521	0.000	0.000	0.000	0.000
227	A	260	LEU	0	-0.059	-0.036	25.065	-0.326	-0.326	0.000	0.000	0.000	0.000
228	A	261	ILE	0	-0.010	0.002	26.843	0.288	0.288	0.000	0.000	0.000	0.000
229	A	262	ILE	0	-0.017	0.010	20.737	-0.082	-0.082	0.000	0.000	0.000	0.000
230	A	263	ASN	0	-0.009	-0.018	23.298	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	264	GLU	-1	-0.819	-0.910	19.234	-16.074	-16.074	0.000	0.000	0.000	0.000
232	A	265	SER	0	0.018	0.001	19.796	-0.830	-0.830	0.000	0.000	0.000	0.000
233	A	266	TYR	0	0.023	0.009	20.506	-0.733	-0.733	0.000	0.000	0.000	0.000
234	A	267	MET	0	-0.009	0.004	15.811	-0.392	-0.392	0.000	0.000	0.000	0.000
235	A	268	LYS	1	0.879	0.919	16.325	15.897	15.897	0.000	0.000	0.000	0.000
236	A	269	MET	0	-0.005	0.018	16.880	-0.687	-0.687	0.000	0.000	0.000	0.000
237	A	270	ALA	0	0.071	0.039	17.038	-0.499	-0.499	0.000	0.000	0.000	0.000
238	A	271	ARG	1	0.835	0.910	8.193	27.555	27.555	0.000	0.000	0.000	0.000
239	A	272	GLN	0	-0.039	-0.009	13.126	-1.498	-1.498	0.000	0.000	0.000	0.000
240	A	273	ASN	0	-0.019	-0.016	15.526	0.094	0.094	0.000	0.000	0.000	0.000
241	A	274	GLY	0	-0.025	-0.003	12.044	-0.133	-0.133	0.000	0.000	0.000	0.000
242	A	275	LEU	0	-0.047	-0.006	12.556	-0.764	-0.764	0.000	0.000	0.000	0.000
243	A	276	LEU	0	-0.050	-0.041	8.345	-2.043	-2.043	0.000	0.000	0.000	0.000
244	A	277	ILE	0	0.006	-0.009	12.048	1.980	1.980	0.000	0.000	0.000	0.000
245	A	278	HIS	0	-0.026	0.012	10.840	0.026	0.026	0.000	0.000	0.000	0.000
246	A	279	PRO	0	0.037	0.014	15.494	0.951	0.951	0.000	0.000	0.000	0.000
247	A	280	TYR	0	-0.025	-0.011	18.685	-0.324	-0.324	0.000	0.000	0.000	0.000
248	A	281	THR	0	0.026	0.009	21.528	0.427	0.427	0.000	0.000	0.000	0.000
249	A	282	ILE	0	-0.023	-0.013	19.143	0.538	0.538	0.000	0.000	0.000	0.000
250	A	283	ASN	0	0.053	0.021	21.318	-0.831	-0.831	0.000	0.000	0.000	0.000
251	A	284	GLU	-1	-0.812	-0.893	23.970	-11.345	-11.345	0.000	0.000	0.000	0.000
252	A	285	LYS	1	0.982	0.979	21.909	12.742	12.742	0.000	0.000	0.000	0.000
253	A	286	PRO	0	-0.011	-0.007	21.804	-0.569	-0.569	0.000	0.000	0.000	0.000
254	A	287	ASP	-1	-0.767	-0.865	22.436	-12.860	-12.860	0.000	0.000	0.000	0.000
255	A	288	MET	0	-0.038	-0.008	18.103	-0.737	-0.737	0.000	0.000	0.000	0.000
256	A	289	ARG	1	0.836	0.876	17.558	12.838	12.838	0.000	0.000	0.000	0.000
257	A	290	LEU	0	-0.018	0.007	18.406	-0.570	-0.570	0.000	0.000	0.000	0.000
258	A	291	LEU	0	0.045	0.005	16.529	-0.515	-0.515	0.000	0.000	0.000	0.000
259	A	292	MET	0	-0.045	-0.010	13.422	-1.788	-1.788	0.000	0.000	0.000	0.000
260	A	293	LYS	1	0.917	0.971	14.201	13.798	13.798	0.000	0.000	0.000	0.000
261	A	294	TRP	0	-0.023	-0.027	16.730	0.043	0.043	0.000	0.000	0.000	0.000
262	A	295	GLY	0	0.007	0.021	12.353	-0.156	-0.156	0.000	0.000	0.000	0.000
263	A	296	ALA	0	0.010	0.006	12.221	-1.202	-1.202	0.000	0.000	0.000	0.000
264	A	297	THR	0	-0.025	-0.018	8.493	-1.396	-1.396	0.000	0.000	0.000	0.000
265	A	298	GLY	0	-0.023	-0.031	9.814	-2.143	-2.143	0.000	0.000	0.000	0.000
266	A	299	MET	0	-0.044	-0.012	12.139	1.420	1.420	0.000	0.000	0.000	0.000
267	A	300	PHE	0	0.015	0.030	15.929	-0.341	-0.341	0.000	0.000	0.000	0.000
268	A	301	THR	0	-0.025	-0.030	18.316	0.808	0.808	0.000	0.000	0.000	0.000
269	A	302	ASN	0	0.085	0.050	20.700	-0.425	-0.425	0.000	0.000	0.000	0.000
270	A	303	TYR	0	-0.016	0.001	22.367	0.578	0.578	0.000	0.000	0.000	0.000
271	A	304	PRO	0	0.056	0.017	17.957	-0.392	-0.392	0.000	0.000	0.000	0.000
272	A	305	ASP	-1	-0.786	-0.884	18.353	-13.985	-13.985	0.000	0.000	0.000	0.000
273	A	306	ARG	1	0.832	0.907	20.636	11.722	11.722	0.000	0.000	0.000	0.000
274	A	307	LEU	0	0.049	0.020	15.318	-0.192	-0.192	0.000	0.000	0.000	0.000
275	A	308	HIS	0	0.012	-0.010	14.726	-1.330	-1.330	0.000	0.000	0.000	0.000
276	A	309	THR	0	-0.101	-0.067	16.555	0.065	0.065	0.000	0.000	0.000	0.000
277	A	310	VAL	0	0.013	-0.004	16.850	0.032	0.032	0.000	0.000	0.000	0.000
278	A	311	LEU	0	-0.066	-0.033	11.112	-0.586	-0.586	0.000	0.000	0.000	0.000
279	A	312	LYS	1	0.825	0.924	13.615	14.982	14.982	0.000	0.000	0.000	0.000
280	A	313	GLU	-2	-1.704	-1.786	16.227	-31.542	-31.542	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:34:ASN)