FMO DATABASE

FMODB ID: Y7YJ2

Calculation Name: 6UI3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6UI3

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	337
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5637971.654466
FMO2-HF: Nuclear repulsion	5504387.089134
FMO2-HF: Total energy	-133584.565332
FMO2-MP2: Total energy	-133973.492777

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
-10.193	-8.526	0.013	-0.886	-0.794	0.003

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.095 / q_NPA : -0.065

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	6	THR	0	-0.016	-0.006	3.742	-12.219	-10.552	0.013	-0.886	-0.794	0.003
4	A	7	HIS	1	0.853	0.926	6.088	5.593	5.593	0.000	0.000	0.000	0.000
5	A	8	PRO	0	0.024	0.024	9.856	0.028	0.028	0.000	0.000	0.000	0.000
6	A	9	THR	0	0.030	-0.005	11.924	-0.205	-0.205	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.955	-0.971	14.898	1.380	1.380	0.000	0.000	0.000	0.000
8	A	11	MET	0	-0.024	-0.004	16.744	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.796	0.852	19.652	-0.836	-0.836	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.041	-0.017	22.323	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.031	-0.007	23.657	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	15	SER	0	0.021	0.007	26.738	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.090	0.035	28.847	0.035	0.035	0.000	0.000	0.000	0.000
14	A	17	MET	0	-0.005	-0.005	29.891	0.012	0.012	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.827	-0.900	27.629	0.501	0.501	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.029	-0.007	22.974	0.065	0.065	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.026	-0.004	25.773	0.037	0.037	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.856	0.928	28.158	-0.532	-0.532	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.807	-0.856	21.919	1.015	1.015	0.000	0.000	0.000	0.000
20	A	23	MET	0	0.002	0.028	23.369	0.071	0.071	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.821	0.914	22.028	-0.911	-0.911	0.000	0.000	0.000	0.000
22	A	25	ILE	0	0.045	0.036	25.989	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.030	0.002	24.561	0.067	0.067	0.000	0.000	0.000	0.000
24	A	27	TRP	0	-0.041	-0.023	22.250	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	28	ASN	0	0.000	-0.020	25.045	-0.076	-0.076	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.003	0.004	20.779	0.025	0.025	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.036	0.021	24.640	-0.077	-0.077	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.042	-0.029	27.846	0.003	0.003	0.000	0.000	0.000	0.000
29	A	32	THR	0	0.001	0.006	23.225	0.001	0.001	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.042	0.030	20.253	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.732	-0.852	24.978	-0.427	-0.427	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.032	-0.025	28.199	0.063	0.063	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.028	-0.006	30.163	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.003	-0.010	30.745	0.019	0.019	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.019	0.012	26.619	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.769	-0.846	20.472	-1.050	-1.050	0.000	0.000	0.000	0.000
37	A	40	THR	0	-0.010	-0.008	24.183	0.044	0.044	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.009	0.025	26.782	0.052	0.052	0.000	0.000	0.000	0.000
39	A	42	TRP	0	-0.050	-0.028	29.883	0.046	0.046	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.007	0.007	30.592	0.045	0.045	0.000	0.000	0.000	0.000
41	A	44	ASN	0	-0.024	-0.014	26.336	0.060	0.060	0.000	0.000	0.000	0.000
42	A	45	PRO	0	-0.061	-0.027	23.504	-0.065	-0.065	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.009	0.001	18.651	0.005	0.005	0.000	0.000	0.000	0.000
44	A	47	THR	0	0.003	-0.021	18.076	0.122	0.122	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.003	-0.012	15.374	-0.173	-0.173	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.897	0.926	8.895	-2.377	-2.377	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.986	0.998	13.639	-0.140	-0.140	0.000	0.000	0.000	0.000
48	A	51	MET	0	-0.031	0.025	15.623	0.131	0.131	0.000	0.000	0.000	0.000
49	A	52	PHE	0	0.065	0.024	15.358	0.034	0.034	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.788	-0.867	13.095	1.778	1.778	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.025	-0.023	15.667	0.124	0.124	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.006	0.004	19.360	0.019	0.019	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.921	0.954	15.201	-2.073	-2.073	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.046	-0.022	18.306	0.053	0.053	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.022	-0.003	19.687	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.004	-0.004	21.745	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	60	PHE	0	-0.044	-0.014	21.893	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.055	-0.046	20.167	0.290	0.290	0.000	0.000	0.000	0.000
59	A	62	THR	0	0.011	-0.003	20.273	0.008	0.008	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.045	-0.020	19.884	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.744	0.869	21.913	0.105	0.105	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.015	-0.020	18.745	0.008	0.008	0.000	0.000	0.000	0.000
63	A	66	PRO	0	-0.003	0.000	23.223	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	67	VAL	0	-0.038	-0.018	22.657	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.843	0.942	25.841	0.564	0.564	0.000	0.000	0.000	0.000
66	A	69	TRP	0	-0.003	-0.049	21.800	-0.133	-0.133	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.806	-0.907	28.050	-0.606	-0.606	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.867	-0.929	29.550	-0.627	-0.627	0.000	0.000	0.000	0.000
69	A	72	ASN	0	-0.058	-0.025	25.605	-0.104	-0.104	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.033	-0.035	27.100	-0.073	-0.073	0.000	0.000	0.000	0.000
71	A	74	ILE	0	0.003	-0.003	26.165	0.014	0.014	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.831	-0.889	29.858	-0.819	-0.819	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.035	-0.025	32.989	0.019	0.019	0.000	0.000	0.000	0.000
74	A	77	ASN	0	-0.065	-0.032	33.369	0.083	0.083	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.017	-0.003	31.858	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	79	THR	0	-0.007	-0.008	27.069	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.051	-0.031	23.692	0.012	0.012	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.834	-0.913	22.761	-1.642	-1.642	0.000	0.000	0.000	0.000
79	A	82	PRO	0	-0.008	-0.019	19.855	-0.074	-0.074	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.003	0.004	18.291	-0.244	-0.244	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.037	-0.021	18.513	-0.131	-0.131	0.000	0.000	0.000	0.000
82	A	85	MET	0	0.004	0.005	18.641	0.026	0.026	0.000	0.000	0.000	0.000
83	A	86	ALA	0	0.019	0.013	14.628	-0.053	-0.053	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.771	0.863	14.721	1.318	1.318	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.050	0.015	16.469	0.057	0.057	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.800	-0.846	12.541	-3.259	-3.259	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.071	-0.042	11.498	-0.232	-0.232	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.022	-0.016	13.024	0.226	0.226	0.000	0.000	0.000	0.000
89	A	92	VAL	0	0.023	0.015	14.862	0.329	0.329	0.000	0.000	0.000	0.000
90	A	93	ASN	0	-0.027	-0.028	10.044	0.530	0.530	0.000	0.000	0.000	0.000
91	A	94	TYR	0	-0.020	0.007	11.594	0.505	0.505	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.041	0.027	13.404	0.496	0.496	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.012	0.011	12.635	0.404	0.404	0.000	0.000	0.000	0.000
94	A	97	ALA	0	-0.018	-0.010	8.283	0.661	0.661	0.000	0.000	0.000	0.000
95	A	98	ASN	0	-0.103	-0.069	9.528	1.620	1.620	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.875	-0.921	12.209	1.908	1.908	0.000	0.000	0.000	0.000
97	A	100	MET	0	-0.055	-0.004	13.943	-0.178	-0.178	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.007	-0.030	16.666	-0.147	-0.147	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.015	-0.003	17.819	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	103	ILE	0	0.016	0.006	19.858	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.029	0.019	20.157	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	105	ASN	0	0.029	-0.004	23.288	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	106	ILE	0	0.010	0.035	26.499	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	107	HIS	0	0.038	0.003	28.835	0.057	0.057	0.000	0.000	0.000	0.000
105	A	108	HIS	0	-0.017	-0.015	30.679	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	109	ASN	0	0.074	0.048	30.795	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.936	0.966	33.650	0.410	0.410	0.000	0.000	0.000	0.000
108	A	111	PHE	0	0.031	0.003	33.066	0.038	0.038	0.000	0.000	0.000	0.000
109	A	112	GLN	0	0.022	0.019	34.579	0.026	0.026	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.038	0.026	37.376	0.029	0.029	0.000	0.000	0.000	0.000
111	A	114	GLN	0	-0.059	-0.026	40.602	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	115	PHE	0	0.042	0.007	37.148	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.785	-0.861	42.875	-0.220	-0.220	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.755	-0.900	45.812	-0.217	-0.217	0.000	0.000	0.000	0.000
115	A	118	ALA	0	-0.070	-0.016	47.902	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	119	HIS	1	0.835	0.888	43.259	0.260	0.260	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.807	0.895	43.174	0.186	0.186	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.024	0.001	41.967	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.002	0.002	40.905	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	123	ILE	0	0.017	0.005	38.395	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	124	ILE	0	0.002	0.008	37.031	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	125	ASN	0	-0.021	0.014	36.459	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.763	-0.866	33.656	-0.575	-0.575	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.016	0.008	32.769	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.012	-0.027	31.646	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	129	ILE	0	-0.006	0.015	30.836	-0.042	-0.042	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.012	0.023	27.722	-0.079	-0.079	0.000	0.000	0.000	0.000
128	A	131	TRP	0	-0.020	-0.033	24.983	-0.087	-0.087	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.023	-0.025	26.599	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.047	-0.030	24.546	-0.147	-0.147	0.000	0.000	0.000	0.000
131	A	134	ILE	0	0.001	0.004	22.243	-0.140	-0.140	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.000	-0.002	21.638	-0.092	-0.092	0.000	0.000	0.000	0.000
133	A	136	ASN	0	0.000	-0.018	21.818	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	137	HIS	1	0.794	0.897	15.498	2.194	2.194	0.000	0.000	0.000	0.000
135	A	138	PHE	0	-0.005	-0.006	15.728	-0.275	-0.275	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.880	0.942	18.483	1.256	1.256	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.790	-0.883	14.138	-1.869	-1.869	0.000	0.000	0.000	0.000
138	A	141	TYR	0	-0.034	-0.052	12.499	0.170	0.170	0.000	0.000	0.000	0.000
139	A	142	SER	0	0.022	0.019	15.285	0.027	0.027	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.791	-0.881	17.273	0.486	0.486	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.871	0.928	15.812	-1.477	-1.477	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.059	-0.006	17.497	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	146	ILE	0	0.002	0.004	19.822	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.010	0.000	21.327	-0.087	-0.087	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.772	-0.895	25.696	-0.147	-0.147	0.000	0.000	0.000	0.000
146	A	149	THR	0	0.021	-0.001	28.803	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	150	ILE	0	-0.053	-0.012	31.228	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.033	0.029	31.224	0.065	0.065	0.000	0.000	0.000	0.000
149	A	152	GLN	0	0.003	0.013	32.891	0.056	0.056	0.000	0.000	0.000	0.000
150	A	153	PRO	0	-0.036	0.005	36.281	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.837	0.870	37.953	0.254	0.254	0.000	0.000	0.000	0.000
152	A	155	HIS	1	0.791	0.893	42.190	0.183	0.183	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.882	-0.963	44.167	-0.195	-0.195	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.792	-0.861	41.821	-0.220	-0.220	0.000	0.000	0.000	0.000
155	A	158	ASP	-1	-0.818	-0.895	45.250	-0.110	-0.110	0.000	0.000	0.000	0.000
156	A	159	TRP	0	0.024	-0.009	39.090	0.003	0.003	0.000	0.000	0.000	0.000
157	A	160	VAL	0	-0.075	-0.020	45.996	0.017	0.017	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.014	-0.011	47.558	0.006	0.006	0.000	0.000	0.000	0.000
159	A	162	THR	0	0.011	0.000	48.380	0.009	0.009	0.000	0.000	0.000	0.000
160	A	163	SER	0	0.043	-0.001	48.817	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.846	-0.904	49.447	-0.178	-0.178	0.000	0.000	0.000	0.000
162	A	165	TYR	0	-0.006	-0.010	45.675	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	166	PHE	0	-0.029	-0.011	44.625	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	167	ASN	0	-0.038	-0.011	44.518	0.004	0.004	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.008	0.004	42.731	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.014	0.001	37.935	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	170	ASN	0	0.012	0.005	40.059	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.834	-0.903	41.049	-0.209	-0.209	0.000	0.000	0.000	0.000
169	A	172	TYR	0	-0.012	-0.026	33.049	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	173	ASN	0	0.073	0.031	35.938	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.004	-0.002	36.225	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	175	LYS	1	0.856	0.931	36.960	0.252	0.252	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.030	0.012	31.241	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	177	VAL	0	0.022	0.020	31.687	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.004	-0.010	31.576	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	179	VAL	0	-0.009	0.004	30.125	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	180	ILE	0	0.020	0.012	26.245	-0.051	-0.051	0.000	0.000	0.000	0.000
178	A	181	ARG	1	0.711	0.819	27.400	0.136	0.136	0.000	0.000	0.000	0.000
179	A	182	ALA	0	-0.006	-0.002	28.718	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	183	THR	0	-0.055	-0.019	24.860	-0.044	-0.044	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.002	0.008	24.946	-0.070	-0.070	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.866	-0.947	19.916	-1.039	-1.039	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.007	-0.007	18.465	0.186	0.186	0.000	0.000	0.000	0.000
184	A	187	ASN	0	0.005	0.004	22.277	0.115	0.115	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.025	-0.009	24.472	0.061	0.061	0.000	0.000	0.000	0.000
186	A	189	LYS	1	0.910	0.949	24.957	0.013	0.013	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.760	0.886	19.505	0.549	0.549	0.000	0.000	0.000	0.000
188	A	191	LEU	0	0.025	0.038	25.350	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	192	ILE	0	-0.015	-0.014	26.648	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	193	MET	0	-0.031	-0.010	28.426	0.046	0.046	0.000	0.000	0.000	0.000
191	A	194	VAL	0	0.014	-0.001	31.047	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	195	PRO	0	-0.003	0.017	34.077	0.039	0.039	0.000	0.000	0.000	0.000
193	A	196	THR	0	0.023	-0.008	36.501	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	197	TYR	0	0.029	-0.003	39.491	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	198	CYS	0	-0.078	-0.035	39.938	0.018	0.018	0.000	0.000	0.000	0.000
196	A	199	ALA	0	0.029	0.026	36.297	0.003	0.003	0.000	0.000	0.000	0.000
197	A	200	SER	0	-0.002	0.002	38.312	0.031	0.031	0.000	0.000	0.000	0.000
198	A	201	SER	0	0.046	0.024	40.883	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.830	-0.892	42.551	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	203	TYR	0	0.010	-0.013	46.284	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	204	PRO	0	0.002	-0.009	48.164	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	205	LYS	1	0.800	0.895	43.830	0.063	0.063	0.000	0.000	0.000	0.000
203	A	206	VAL	0	-0.040	-0.011	42.614	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.024	-0.022	44.792	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	GLY	0	-0.003	0.009	47.364	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	209	MET	0	-0.052	-0.003	38.402	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.032	-0.019	43.044	0.014	0.014	0.000	0.000	0.000	0.000
208	A	211	VAL	0	0.005	0.003	37.680	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	212	PRO	0	-0.007	-0.009	36.535	0.004	0.004	0.000	0.000	0.000	0.000
210	A	213	ASN	0	-0.019	-0.004	38.745	0.033	0.033	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.784	-0.868	33.380	-0.129	-0.129	0.000	0.000	0.000	0.000
212	A	215	PRO	0	0.002	0.002	33.946	0.015	0.015	0.000	0.000	0.000	0.000
213	A	216	ASN	0	-0.061	-0.032	27.564	0.063	0.063	0.000	0.000	0.000	0.000
214	A	217	VAL	0	0.025	0.011	30.750	-0.039	-0.039	0.000	0.000	0.000	0.000
215	A	218	ALA	0	0.019	0.003	31.144	0.044	0.044	0.000	0.000	0.000	0.000
216	A	219	VAL	0	-0.008	-0.002	33.054	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	220	SER	0	-0.057	-0.021	32.282	0.041	0.041	0.000	0.000	0.000	0.000
218	A	221	ILE	0	0.013	-0.009	34.197	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	222	HIS	0	-0.064	-0.048	33.276	0.021	0.021	0.000	0.000	0.000	0.000
220	A	223	ALA	0	0.008	0.004	36.693	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	224	TYR	0	0.040	0.043	34.537	0.024	0.024	0.000	0.000	0.000	0.000
222	A	225	ILE	0	-0.066	-0.015	39.731	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	226	PRO	0	0.069	0.026	42.603	0.014	0.014	0.000	0.000	0.000	0.000
224	A	227	TYR	0	0.094	0.030	43.120	0.006	0.006	0.000	0.000	0.000	0.000
225	A	228	ASN	0	0.001	-0.012	44.908	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.004	0.021	44.068	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	230	ALA	0	-0.016	-0.002	40.563	0.001	0.001	0.000	0.000	0.000	0.000
228	A	231	LEU	0	0.026	-0.003	38.554	0.004	0.004	0.000	0.000	0.000	0.000
229	A	232	ASN	0	-0.048	-0.020	41.751	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	233	ILE	0	0.042	0.011	41.566	0.013	0.013	0.000	0.000	0.000	0.000
231	A	234	ALA	0	-0.008	0.016	44.867	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	235	PRO	0	0.024	0.013	48.573	0.013	0.013	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.002	-0.006	50.592	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	237	THR	0	-0.063	-0.020	48.347	0.008	0.008	0.000	0.000	0.000	0.000
235	A	238	PRO	0	-0.005	-0.010	48.825	0.005	0.005	0.000	0.000	0.000	0.000
236	A	239	THR	0	0.037	0.025	46.766	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	240	THR	0	0.003	0.007	46.237	0.006	0.006	0.000	0.000	0.000	0.000
238	A	241	PHE	0	-0.033	-0.018	44.029	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	242	GLY	0	0.032	0.006	46.758	0.010	0.010	0.000	0.000	0.000	0.000
240	A	243	ASP	-1	-0.889	-0.944	48.777	0.134	0.134	0.000	0.000	0.000	0.000
241	A	244	ALA	0	-0.032	-0.018	50.414	0.000	0.000	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.842	-0.929	46.231	0.083	0.083	0.000	0.000	0.000	0.000
243	A	246	ALA	0	0.019	0.013	45.485	0.001	0.001	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.021	0.008	46.342	0.004	0.004	0.000	0.000	0.000	0.000
245	A	248	PHE	0	-0.042	-0.027	45.603	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	249	ILE	0	0.020	0.023	41.452	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	250	ASP	-1	-0.765	-0.874	43.840	0.164	0.164	0.000	0.000	0.000	0.000
248	A	251	LYS	1	0.916	0.963	45.263	-0.061	-0.061	0.000	0.000	0.000	0.000
249	A	252	THR	0	-0.036	-0.033	42.820	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	253	PHE	0	0.046	0.020	37.182	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	254	ARG	1	0.847	0.911	42.288	-0.163	-0.163	0.000	0.000	0.000	0.000
252	A	255	MET	0	-0.072	0.002	44.142	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	256	LEU	0	0.074	0.029	39.244	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	257	ASN	0	0.029	0.013	41.107	0.000	0.000	0.000	0.000	0.000	0.000
255	A	258	ASN	0	-0.029	-0.016	42.088	0.011	0.011	0.000	0.000	0.000	0.000
256	A	259	THR	0	-0.057	-0.031	43.669	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	260	PHE	0	0.029	0.014	39.263	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	261	VAL	0	0.077	0.057	37.220	0.001	0.001	0.000	0.000	0.000	0.000
259	A	262	LYS	1	0.850	0.910	39.463	-0.124	-0.124	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.805	0.904	41.733	-0.053	-0.053	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.003	0.012	38.425	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	265	ILE	0	-0.011	0.003	36.772	0.000	0.000	0.000	0.000	0.000	0.000
263	A	266	PRO	0	0.040	0.010	32.448	0.006	0.006	0.000	0.000	0.000	0.000
264	A	267	VAL	0	-0.023	-0.015	34.781	-0.036	-0.036	0.000	0.000	0.000	0.000
265	A	268	ILE	0	0.034	0.005	28.670	0.037	0.037	0.000	0.000	0.000	0.000
266	A	269	ILE	0	0.008	0.006	32.277	-0.040	-0.040	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.035	0.018	30.154	0.023	0.023	0.000	0.000	0.000	0.000
268	A	271	GLN	0	0.023	0.006	30.378	-0.048	-0.048	0.000	0.000	0.000	0.000
269	A	272	PHE	0	0.010	0.014	31.344	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	273	ALA	0	-0.007	-0.008	33.520	0.001	0.001	0.000	0.000	0.000	0.000
271	A	274	ILE	0	-0.025	0.005	35.685	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	275	THR	0	-0.006	-0.012	37.744	0.010	0.010	0.000	0.000	0.000	0.000
273	A	276	ASP	-1	-0.846	-0.939	38.282	0.112	0.112	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.798	0.896	40.183	-0.048	-0.048	0.000	0.000	0.000	0.000
275	A	278	ASP	-1	-0.818	-0.870	42.501	0.053	0.053	0.000	0.000	0.000	0.000
276	A	279	ASN	0	0.009	-0.003	42.653	0.008	0.008	0.000	0.000	0.000	0.000
277	A	280	LEU	0	0.027	0.013	37.317	0.005	0.005	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.043	0.008	40.311	0.021	0.021	0.000	0.000	0.000	0.000
279	A	282	ASP	-1	-0.812	-0.898	42.364	0.151	0.151	0.000	0.000	0.000	0.000
280	A	283	ARG	1	0.800	0.913	35.967	-0.112	-0.112	0.000	0.000	0.000	0.000
281	A	284	ILE	0	0.025	0.017	37.238	0.012	0.012	0.000	0.000	0.000	0.000
282	A	285	ASN	0	-0.003	-0.006	38.692	0.029	0.029	0.000	0.000	0.000	0.000
283	A	286	PHE	0	-0.008	0.003	38.278	0.007	0.007	0.000	0.000	0.000	0.000
284	A	287	THR	0	-0.007	-0.026	34.014	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.895	0.939	36.454	-0.365	-0.365	0.000	0.000	0.000	0.000
286	A	289	PHE	0	0.002	-0.003	37.732	0.012	0.012	0.000	0.000	0.000	0.000
287	A	290	TYR	0	-0.026	-0.023	35.779	0.002	0.002	0.000	0.000	0.000	0.000
288	A	291	VAL	0	0.026	0.006	32.208	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	292	SER	0	0.012	0.043	35.389	0.010	0.010	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.068	-0.048	37.608	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	294	ALA	0	-0.011	-0.014	35.344	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	295	THR	0	-0.007	-0.013	32.996	0.005	0.005	0.000	0.000	0.000	0.000
293	A	296	ALA	0	-0.023	0.001	35.200	0.013	0.013	0.000	0.000	0.000	0.000
294	A	297	TYR	0	-0.080	-0.052	37.898	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	298	GLY	0	0.002	0.001	34.073	-0.018	-0.018	0.000	0.000	0.000	0.000
296	A	299	MET	0	-0.072	-0.024	32.919	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	300	PRO	0	0.024	0.029	28.374	0.006	0.006	0.000	0.000	0.000	0.000
298	A	301	CYS	0	-0.040	-0.020	30.126	-0.060	-0.060	0.000	0.000	0.000	0.000
299	A	302	LEU	0	-0.043	-0.017	26.198	0.047	0.047	0.000	0.000	0.000	0.000
300	A	303	TRP	0	0.059	0.010	28.884	-0.030	-0.030	0.000	0.000	0.000	0.000
301	A	304	TRP	0	-0.025	-0.010	29.051	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	305	ASP	-1	-0.724	-0.851	27.253	0.070	0.070	0.000	0.000	0.000	0.000
303	A	306	ASN	0	0.003	-0.011	28.216	-0.025	-0.025	0.000	0.000	0.000	0.000
304	A	307	ASN	0	-0.006	-0.019	27.488	0.007	0.007	0.000	0.000	0.000	0.000
305	A	308	ASN	0	-0.058	-0.025	29.608	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	309	PHE	0	0.002	0.000	29.439	0.028	0.028	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.008	0.014	34.812	0.009	0.009	0.000	0.000	0.000	0.000
308	A	311	SER	0	-0.002	-0.011	37.805	0.011	0.011	0.000	0.000	0.000	0.000
309	A	312	THR	0	-0.014	-0.003	40.370	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	313	GLY	0	0.052	0.026	39.450	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	314	GLU	-1	-0.896	-0.960	36.750	-0.095	-0.095	0.000	0.000	0.000	0.000
312	A	315	ARG	1	0.754	0.870	36.390	-0.036	-0.036	0.000	0.000	0.000	0.000
313	A	316	LEU	0	0.049	0.016	33.706	0.027	0.027	0.000	0.000	0.000	0.000
314	A	317	GLY	0	-0.026	0.022	30.534	0.013	0.013	0.000	0.000	0.000	0.000
315	A	318	LEU	0	-0.027	-0.023	28.698	0.035	0.035	0.000	0.000	0.000	0.000
316	A	319	LEU	0	-0.051	-0.026	21.922	0.039	0.039	0.000	0.000	0.000	0.000
317	A	320	ASN	0	0.027	0.010	26.558	-0.114	-0.114	0.000	0.000	0.000	0.000
318	A	321	ARG	1	0.853	0.885	23.436	0.248	0.248	0.000	0.000	0.000	0.000
319	A	322	LYS	1	0.924	0.972	23.555	0.115	0.115	0.000	0.000	0.000	0.000
320	A	323	ASN	0	-0.015	-0.002	24.650	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	324	LEU	0	-0.015	0.003	19.077	0.060	0.060	0.000	0.000	0.000	0.000
322	A	325	THR	0	-0.034	-0.021	23.379	0.087	0.087	0.000	0.000	0.000	0.000
323	A	326	PHE	0	0.067	0.015	23.702	-0.038	-0.038	0.000	0.000	0.000	0.000
324	A	327	PRO	0	-0.050	-0.011	28.791	0.026	0.026	0.000	0.000	0.000	0.000
325	A	328	TYR	0	0.049	0.023	31.949	-0.017	-0.017	0.000	0.000	0.000	0.000
326	A	329	PRO	0	0.003	0.009	30.332	0.013	0.013	0.000	0.000	0.000	0.000
327	A	330	GLU	-1	-0.821	-0.935	31.397	0.347	0.347	0.000	0.000	0.000	0.000
328	A	331	LEU	0	-0.009	0.002	32.962	0.004	0.004	0.000	0.000	0.000	0.000
329	A	332	VAL	0	-0.008	-0.002	26.733	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	333	GLN	0	-0.059	-0.042	30.005	0.068	0.068	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.012	0.004	31.674	0.013	0.013	0.000	0.000	0.000	0.000
332	A	335	MET	0	-0.039	-0.017	29.956	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	336	LYS	1	0.871	0.945	26.136	-0.745	-0.745	0.000	0.000	0.000	0.000
334	A	337	ASP	-1	-0.838	-0.907	30.618	0.497	0.497	0.000	0.000	0.000	0.000
335	A	338	GLY	0	-0.004	0.012	33.883	-0.024	-0.024	0.000	0.000	0.000	0.000
336	A	339	PHE	0	-0.037	-0.025	28.137	-0.012	-0.012	0.000	0.000	0.000	0.000
337	A	340	ASN	-1	-0.982	-0.985	29.073	0.580	0.580	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)