FMO DATABASE

FMODB ID: LRJR9

Calculation Name: 6T5K-C-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6T5K

Chain ID: C

ChEMBL ID:

UniProt ID: L0FY79

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	224
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2776190.835993
FMO2-HF: Nuclear repulsion	2690568.384877
FMO2-HF: Total energy	-85622.451115
FMO2-MP2: Total energy	-85875.944015

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:29:SER)

Summations of interaction energy for fragment #1(A:29: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.
-75.838	-74.3	-0.003	-0.758	-0.776	-0.002

Interaction energy analysis for fragmet #1(A:29:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.904

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	31	PHE	0	0.028	0.028	3.585	-8.119	-6.581	-0.003	-0.758	-0.776	-0.002
4	A	32	THR	0	-0.040	-0.021	6.323	0.117	0.117	0.000	0.000	0.000	0.000
5	A	33	GLU	-1	-0.865	-0.920	8.267	-22.769	-22.769	0.000	0.000	0.000	0.000
6	A	34	LYS	1	0.906	0.964	11.679	19.593	19.593	0.000	0.000	0.000	0.000
7	A	35	GLU	-1	-0.840	-0.892	14.656	-14.690	-14.690	0.000	0.000	0.000	0.000
8	A	36	VAL	0	-0.048	-0.038	17.995	-0.168	-0.168	0.000	0.000	0.000	0.000
9	A	37	TYR	0	-0.031	-0.034	20.582	0.567	0.567	0.000	0.000	0.000	0.000
10	A	38	SER	0	-0.027	-0.040	23.329	-0.325	-0.325	0.000	0.000	0.000	0.000
11	A	39	SER	0	-0.030	-0.023	25.591	0.308	0.308	0.000	0.000	0.000	0.000
12	A	40	ASP	-1	-0.908	-0.955	28.808	-9.883	-9.883	0.000	0.000	0.000	0.000
13	A	41	LYS	1	0.784	0.892	31.251	9.613	9.613	0.000	0.000	0.000	0.000
14	A	42	LEU	0	-0.014	-0.003	26.675	-0.162	-0.162	0.000	0.000	0.000	0.000
15	A	43	ILE	0	-0.017	-0.004	21.794	-0.158	-0.158	0.000	0.000	0.000	0.000
16	A	44	ILE	0	0.014	0.003	20.582	-0.151	-0.151	0.000	0.000	0.000	0.000
17	A	45	LYS	1	0.866	0.923	16.465	16.566	16.566	0.000	0.000	0.000	0.000
18	A	46	GLN	0	0.001	0.008	13.562	0.467	0.467	0.000	0.000	0.000	0.000
19	A	48	VAL	0	-0.010	-0.015	12.412	-1.057	-1.057	0.000	0.000	0.000	0.000
20	A	49	SER	0	-0.071	-0.056	10.041	-2.639	-2.639	0.000	0.000	0.000	0.000
21	A	50	PRO	0	-0.041	-0.030	9.085	1.416	1.416	0.000	0.000	0.000	0.000
22	A	51	HIS	0	-0.017	-0.025	12.007	2.142	2.142	0.000	0.000	0.000	0.000
23	A	52	THR	0	-0.034	-0.022	13.631	1.562	1.562	0.000	0.000	0.000	0.000
24	A	53	TYR	0	0.046	0.011	14.914	-1.371	-1.371	0.000	0.000	0.000	0.000
25	A	54	VAL	0	0.000	0.005	16.797	0.571	0.571	0.000	0.000	0.000	0.000
26	A	55	HIS	0	-0.043	-0.007	19.353	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	56	VAL	0	0.023	0.002	21.898	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	57	SER	0	0.052	0.038	24.680	0.402	0.402	0.000	0.000	0.000	0.000
29	A	58	PHE	0	-0.043	-0.035	25.935	-0.253	-0.253	0.000	0.000	0.000	0.000
30	A	59	LEU	0	0.014	0.012	30.733	0.306	0.306	0.000	0.000	0.000	0.000
31	A	60	ASP	-1	-0.889	-0.948	33.604	-9.373	-9.373	0.000	0.000	0.000	0.000
32	A	61	THR	0	-0.068	-0.035	34.650	0.157	0.157	0.000	0.000	0.000	0.000
33	A	62	ASP	-1	-0.879	-0.951	37.482	-8.045	-8.045	0.000	0.000	0.000	0.000
34	A	63	THR	0	-0.026	-0.010	37.339	0.119	0.119	0.000	0.000	0.000	0.000
35	A	64	PHE	0	-0.051	-0.035	32.833	-0.139	-0.139	0.000	0.000	0.000	0.000
36	A	65	GLY	0	0.026	0.035	33.267	-0.284	-0.284	0.000	0.000	0.000	0.000
37	A	66	LYS	1	0.958	0.981	30.815	10.184	10.184	0.000	0.000	0.000	0.000
38	A	67	VAL	0	-0.031	-0.014	29.358	-0.434	-0.434	0.000	0.000	0.000	0.000
39	A	68	ALA	0	0.029	0.018	25.417	0.098	0.098	0.000	0.000	0.000	0.000
40	A	69	CYS	0	-0.063	-0.019	26.993	0.045	0.045	0.000	0.000	0.000	0.000
41	A	70	ASN	0	-0.035	-0.030	21.756	0.213	0.213	0.000	0.000	0.000	0.000
42	A	71	GLY	0	0.069	0.026	23.815	0.411	0.411	0.000	0.000	0.000	0.000
43	A	72	MET	0	-0.069	-0.016	18.816	-1.089	-1.089	0.000	0.000	0.000	0.000
44	A	73	ILE	0	-0.009	-0.003	20.267	0.866	0.866	0.000	0.000	0.000	0.000
45	A	74	VAL	0	-0.012	-0.003	18.249	-1.081	-1.081	0.000	0.000	0.000	0.000
46	A	75	ILE	0	0.008	-0.007	18.749	0.925	0.925	0.000	0.000	0.000	0.000
47	A	76	SER	0	0.007	-0.037	18.422	-1.505	-1.505	0.000	0.000	0.000	0.000
48	A	77	ASP	-1	-0.863	-0.882	20.162	-14.036	-14.036	0.000	0.000	0.000	0.000
49	A	78	GLY	0	0.041	0.030	22.446	0.567	0.567	0.000	0.000	0.000	0.000
50	A	79	GLU	-1	-0.818	-0.884	24.082	-11.013	-11.013	0.000	0.000	0.000	0.000
51	A	80	ALA	0	0.025	-0.007	23.234	-0.756	-0.756	0.000	0.000	0.000	0.000
52	A	81	VAL	0	-0.049	-0.019	23.579	0.633	0.633	0.000	0.000	0.000	0.000
53	A	82	VAL	0	0.004	0.012	23.655	-0.643	-0.643	0.000	0.000	0.000	0.000
54	A	83	PHE	0	-0.014	-0.018	23.427	0.383	0.383	0.000	0.000	0.000	0.000
55	A	84	ASP	-1	-0.688	-0.838	25.356	-11.973	-11.973	0.000	0.000	0.000	0.000
56	A	85	THR	0	-0.046	-0.029	27.737	-0.110	-0.110	0.000	0.000	0.000	0.000
57	A	86	PRO	0	0.005	0.009	28.503	0.047	0.047	0.000	0.000	0.000	0.000
58	A	87	SER	0	0.008	0.008	30.551	0.210	0.210	0.000	0.000	0.000	0.000
59	A	88	THR	0	-0.018	-0.019	33.664	0.415	0.415	0.000	0.000	0.000	0.000
60	A	89	SER	0	0.064	0.017	34.715	-0.201	-0.201	0.000	0.000	0.000	0.000
61	A	90	ASN	0	-0.031	0.002	36.346	0.020	0.020	0.000	0.000	0.000	0.000
62	A	91	GLU	-1	-0.738	-0.851	31.253	-9.914	-9.914	0.000	0.000	0.000	0.000
63	A	92	THR	0	0.017	-0.005	31.145	-0.446	-0.446	0.000	0.000	0.000	0.000
64	A	93	SER	0	-0.029	-0.030	32.126	-0.069	-0.069	0.000	0.000	0.000	0.000
65	A	94	GLU	-1	-0.829	-0.850	30.343	-10.410	-10.410	0.000	0.000	0.000	0.000
66	A	95	LEU	0	-0.005	-0.011	25.599	-0.240	-0.240	0.000	0.000	0.000	0.000
67	A	96	LEU	0	-0.058	-0.033	28.349	-0.292	-0.292	0.000	0.000	0.000	0.000
68	A	97	SER	0	-0.002	-0.004	30.576	-0.114	-0.114	0.000	0.000	0.000	0.000
69	A	98	PHE	0	0.022	0.003	22.267	-0.168	-0.168	0.000	0.000	0.000	0.000
70	A	99	LEU	0	-0.015	-0.020	24.310	-0.300	-0.300	0.000	0.000	0.000	0.000
71	A	100	GLU	-1	-0.810	-0.867	27.557	-9.408	-9.408	0.000	0.000	0.000	0.000
72	A	102	GLU	-1	-0.874	-0.926	29.028	-9.742	-9.742	0.000	0.000	0.000	0.000
73	A	103	GLU	-1	-1.000	-1.004	23.111	-13.431	-13.431	0.000	0.000	0.000	0.000
74	A	104	LYS	1	0.799	0.904	26.556	10.595	10.595	0.000	0.000	0.000	0.000
75	A	106	LEU	0	-0.017	0.004	23.370	-0.084	-0.084	0.000	0.000	0.000	0.000
76	A	107	GLN	0	-0.058	-0.028	27.365	0.628	0.628	0.000	0.000	0.000	0.000
77	A	109	VAL	0	0.012	-0.004	27.811	-0.375	-0.375	0.000	0.000	0.000	0.000
78	A	110	ASN	0	-0.038	-0.034	27.199	0.656	0.656	0.000	0.000	0.000	0.000
79	A	111	ALA	0	-0.048	-0.033	28.870	0.383	0.383	0.000	0.000	0.000	0.000
80	A	112	VAL	0	-0.007	0.016	28.617	-0.366	-0.366	0.000	0.000	0.000	0.000
81	A	113	VAL	0	-0.015	-0.015	26.972	0.404	0.404	0.000	0.000	0.000	0.000
82	A	114	ALA	0	0.009	0.014	28.721	-0.252	-0.252	0.000	0.000	0.000	0.000
83	A	115	THR	0	-0.030	-0.053	25.583	0.195	0.195	0.000	0.000	0.000	0.000
84	A	116	HIS	0	0.026	-0.007	28.979	0.216	0.216	0.000	0.000	0.000	0.000
85	A	117	PHE	0	-0.008	-0.013	32.251	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	118	HIS	1	0.836	0.910	33.106	9.481	9.481	0.000	0.000	0.000	0.000
87	A	119	LEU	0	0.081	0.026	34.161	-0.181	-0.181	0.000	0.000	0.000	0.000
88	A	120	ASP	-1	-0.834	-0.918	30.498	-10.449	-10.449	0.000	0.000	0.000	0.000
89	A	121	CYS	0	-0.067	-0.029	28.943	-0.400	-0.400	0.000	0.000	0.000	0.000
90	A	122	LEU	0	0.003	-0.003	31.096	-0.105	-0.105	0.000	0.000	0.000	0.000
91	A	123	GLY	0	0.028	0.016	34.200	0.265	0.265	0.000	0.000	0.000	0.000
92	A	124	GLY	0	0.008	0.003	34.492	0.251	0.251	0.000	0.000	0.000	0.000
93	A	125	LEU	0	-0.046	-0.034	33.348	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	126	GLU	-1	-0.882	-0.940	35.920	-7.841	-7.841	0.000	0.000	0.000	0.000
95	A	127	ALA	0	0.015	0.017	35.133	0.094	0.094	0.000	0.000	0.000	0.000
96	A	128	PHE	0	0.049	0.012	29.547	-0.065	-0.065	0.000	0.000	0.000	0.000
97	A	129	HIS	1	0.834	0.915	35.287	8.458	8.458	0.000	0.000	0.000	0.000
98	A	130	ALA	0	0.034	0.026	38.705	0.112	0.112	0.000	0.000	0.000	0.000
99	A	131	ARG	1	0.757	0.848	34.612	9.305	9.305	0.000	0.000	0.000	0.000
100	A	133	ASN	0	-0.074	-0.037	37.502	0.040	0.040	0.000	0.000	0.000	0.000
101	A	134	ILE	0	0.012	0.028	31.742	-0.067	-0.067	0.000	0.000	0.000	0.000
102	A	135	PRO	0	-0.072	-0.021	33.163	0.127	0.127	0.000	0.000	0.000	0.000
103	A	136	SER	0	0.034	0.004	33.130	-0.260	-0.260	0.000	0.000	0.000	0.000
104	A	137	TYR	0	-0.008	-0.026	31.165	0.436	0.436	0.000	0.000	0.000	0.000
105	A	138	ALA	0	0.055	0.033	31.750	-0.235	-0.235	0.000	0.000	0.000	0.000
106	A	139	PHE	0	0.046	0.029	32.270	0.176	0.176	0.000	0.000	0.000	0.000
107	A	140	LYS	1	0.884	0.925	33.719	8.439	8.439	0.000	0.000	0.000	0.000
108	A	141	ASN	0	0.008	-0.001	37.143	0.200	0.200	0.000	0.000	0.000	0.000
109	A	142	THR	0	-0.003	-0.018	34.044	0.077	0.077	0.000	0.000	0.000	0.000
110	A	143	LEU	0	-0.051	-0.010	36.806	0.093	0.093	0.000	0.000	0.000	0.000
111	A	144	SER	0	0.033	0.018	39.503	0.107	0.107	0.000	0.000	0.000	0.000
112	A	145	LEU	0	-0.017	-0.003	37.884	0.140	0.140	0.000	0.000	0.000	0.000
113	A	146	ALA	0	0.020	0.017	38.497	0.069	0.069	0.000	0.000	0.000	0.000
114	A	147	SER	0	0.000	0.001	40.421	0.180	0.180	0.000	0.000	0.000	0.000
115	A	148	GLN	0	-0.054	-0.041	43.849	0.038	0.038	0.000	0.000	0.000	0.000
116	A	149	HIS	1	0.802	0.895	41.490	7.843	7.843	0.000	0.000	0.000	0.000
117	A	150	ASP	-1	-0.924	-0.937	44.042	-6.936	-6.936	0.000	0.000	0.000	0.000
118	A	165	PHE	0	-0.024	-0.010	39.100	-0.135	-0.135	0.000	0.000	0.000	0.000
119	A	166	PRO	0	0.003	-0.006	38.360	0.088	0.088	0.000	0.000	0.000	0.000
120	A	167	GLN	0	0.049	0.026	38.531	-0.077	-0.077	0.000	0.000	0.000	0.000
121	A	168	PRO	0	-0.009	-0.011	35.237	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	169	GLN	0	0.021	0.022	37.258	0.001	0.001	0.000	0.000	0.000	0.000
123	A	170	LYS	1	0.901	0.958	35.703	8.930	8.930	0.000	0.000	0.000	0.000
124	A	171	GLY	0	0.055	0.032	35.629	-0.211	-0.211	0.000	0.000	0.000	0.000
125	A	172	PHE	0	-0.023	-0.007	29.207	0.152	0.152	0.000	0.000	0.000	0.000
126	A	1173	SER	0	0.018	-0.006	34.718	0.176	0.176	0.000	0.000	0.000	0.000
127	A	173	ASP	-1	-0.885	-0.944	32.153	-9.307	-9.307	0.000	0.000	0.000	0.000
128	A	174	GLU	-1	-0.884	-0.927	25.200	-12.445	-12.445	0.000	0.000	0.000	0.000
129	A	175	LEU	0	-0.006	0.022	28.584	0.334	0.334	0.000	0.000	0.000	0.000
130	A	176	THR	0	-0.008	-0.010	25.630	-0.553	-0.553	0.000	0.000	0.000	0.000
131	A	177	LEU	0	-0.012	-0.007	26.033	0.491	0.491	0.000	0.000	0.000	0.000
132	A	178	LYS	1	0.917	0.960	25.257	11.018	11.018	0.000	0.000	0.000	0.000
133	A	179	VAL	0	0.003	0.001	21.569	0.169	0.169	0.000	0.000	0.000	0.000
134	A	180	GLY	0	0.060	0.045	22.377	-0.606	-0.606	0.000	0.000	0.000	0.000
135	A	181	THR	0	-0.145	-0.115	21.074	0.392	0.392	0.000	0.000	0.000	0.000
136	A	182	LYS	1	0.838	0.927	16.109	17.730	17.730	0.000	0.000	0.000	0.000
137	A	186	ALA	0	-0.011	-0.009	21.154	0.740	0.740	0.000	0.000	0.000	0.000
138	A	187	VAL	0	-0.018	-0.003	20.448	-0.877	-0.877	0.000	0.000	0.000	0.000
139	A	188	PHE	0	-0.011	-0.003	21.051	0.624	0.624	0.000	0.000	0.000	0.000
140	A	189	VAL	0	0.020	0.011	23.238	-0.419	-0.419	0.000	0.000	0.000	0.000
141	A	190	HIS	1	0.841	0.901	24.796	12.067	12.067	0.000	0.000	0.000	0.000
142	A	191	TYR	0	-0.005	-0.002	26.619	-0.186	-0.186	0.000	0.000	0.000	0.000
143	A	192	PHE	0	-0.005	-0.018	23.573	0.011	0.011	0.000	0.000	0.000	0.000
144	A	193	GLY	0	0.002	0.019	28.680	0.141	0.141	0.000	0.000	0.000	0.000
145	A	194	GLU	-1	-0.865	-0.918	31.018	-8.665	-8.665	0.000	0.000	0.000	0.000
146	A	195	GLY	0	0.014	-0.001	30.436	-0.290	-0.290	0.000	0.000	0.000	0.000
147	A	196	HIS	0	-0.018	0.006	29.811	0.329	0.329	0.000	0.000	0.000	0.000
148	A	197	THR	0	-0.032	-0.037	31.741	0.147	0.147	0.000	0.000	0.000	0.000
149	A	198	GLN	0	0.085	0.029	33.380	-0.178	-0.178	0.000	0.000	0.000	0.000
150	A	199	ASP	-1	-0.763	-0.852	34.203	-9.298	-9.298	0.000	0.000	0.000	0.000
151	A	200	ASN	0	-0.014	0.003	28.966	-0.163	-0.163	0.000	0.000	0.000	0.000
152	A	201	VAL	0	-0.039	-0.009	27.813	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	202	ILE	0	-0.046	-0.009	21.691	-0.184	-0.184	0.000	0.000	0.000	0.000
154	A	203	GLY	0	0.074	0.022	22.330	0.471	0.471	0.000	0.000	0.000	0.000
155	A	204	TYR	0	-0.056	-0.052	15.349	-0.467	-0.467	0.000	0.000	0.000	0.000
156	A	205	PHE	0	0.067	0.021	14.534	0.629	0.629	0.000	0.000	0.000	0.000
157	A	209	PRO	0	0.023	0.020	15.214	-1.339	-1.339	0.000	0.000	0.000	0.000
158	A	210	ASP	-1	-0.850	-0.908	13.744	-19.379	-19.379	0.000	0.000	0.000	0.000
159	A	211	ASP	-1	-0.735	-0.838	10.765	-26.598	-26.598	0.000	0.000	0.000	0.000
160	A	215	GLN	0	-0.052	-0.005	10.107	-2.164	-2.164	0.000	0.000	0.000	0.000
161	A	216	VAL	0	0.039	0.019	11.660	-1.308	-1.308	0.000	0.000	0.000	0.000
162	A	217	LEU	0	0.002	-0.006	14.031	1.328	1.328	0.000	0.000	0.000	0.000
163	A	218	PHE	0	0.004	0.007	17.198	-0.587	-0.587	0.000	0.000	0.000	0.000
164	A	219	GLY	0	0.024	-0.008	20.016	0.635	0.635	0.000	0.000	0.000	0.000
165	A	220	GLY	0	0.097	0.054	21.765	0.616	0.616	0.000	0.000	0.000	0.000
166	A	221	CYS	0	-0.078	-0.037	24.384	-0.465	-0.465	0.000	0.000	0.000	0.000
167	A	222	LEU	0	0.007	0.025	25.566	0.228	0.228	0.000	0.000	0.000	0.000
168	A	223	ILE	0	-0.045	-0.010	19.930	-0.070	-0.070	0.000	0.000	0.000	0.000
169	A	224	LYS	1	0.860	0.949	22.992	11.534	11.534	0.000	0.000	0.000	0.000
170	A	225	ALA	0	0.069	0.033	19.744	-0.643	-0.643	0.000	0.000	0.000	0.000
171	A	226	ASN	0	-0.002	-0.022	17.089	1.274	1.274	0.000	0.000	0.000	0.000
172	A	227	GLY	0	0.014	0.012	19.825	-0.083	-0.083	0.000	0.000	0.000	0.000
173	A	228	ALA	0	-0.026	0.006	23.054	0.523	0.523	0.000	0.000	0.000	0.000
174	A	229	GLY	0	0.029	0.017	25.058	0.156	0.156	0.000	0.000	0.000	0.000
175	A	231	LYS	1	0.932	0.970	28.132	9.590	9.590	0.000	0.000	0.000	0.000
176	A	232	GLY	0	-0.013	-0.002	30.399	-0.133	-0.133	0.000	0.000	0.000	0.000
177	A	233	ASN	0	0.056	0.021	31.799	0.362	0.362	0.000	0.000	0.000	0.000
178	A	234	LEU	0	-0.001	-0.021	32.765	-0.271	-0.271	0.000	0.000	0.000	0.000
179	A	235	GLU	-1	-0.953	-0.962	35.963	-7.989	-7.989	0.000	0.000	0.000	0.000
180	A	236	ASP	-1	-0.868	-0.915	36.889	-8.085	-8.085	0.000	0.000	0.000	0.000
181	A	237	ALA	0	-0.058	-0.026	34.261	-0.114	-0.114	0.000	0.000	0.000	0.000
182	A	238	ASN	0	-0.020	-0.008	34.943	0.154	0.154	0.000	0.000	0.000	0.000
183	A	239	VAL	0	-0.004	-0.028	33.478	-0.366	-0.366	0.000	0.000	0.000	0.000
184	A	240	GLU	-1	-0.874	-0.939	33.407	-8.608	-8.608	0.000	0.000	0.000	0.000
185	A	241	ALA	0	-0.040	-0.019	33.369	-0.141	-0.141	0.000	0.000	0.000	0.000
186	A	242	TRP	0	0.009	0.017	26.864	-0.169	-0.169	0.000	0.000	0.000	0.000
187	A	243	PRO	0	0.008	0.014	27.779	-0.532	-0.532	0.000	0.000	0.000	0.000
188	A	244	VAL	0	0.027	0.007	27.448	-0.393	-0.393	0.000	0.000	0.000	0.000
189	A	245	THR	0	-0.037	-0.038	27.131	-0.270	-0.270	0.000	0.000	0.000	0.000
190	A	246	VAL	0	0.017	0.001	22.575	-0.431	-0.431	0.000	0.000	0.000	0.000
191	A	247	ASN	0	-0.029	-0.007	22.993	-0.496	-0.496	0.000	0.000	0.000	0.000
192	A	248	LYS	1	0.863	0.923	23.595	9.949	9.949	0.000	0.000	0.000	0.000
193	A	249	ILE	0	0.007	0.013	20.280	-0.312	-0.312	0.000	0.000	0.000	0.000
194	A	250	SER	0	-0.043	-0.041	19.101	-0.902	-0.902	0.000	0.000	0.000	0.000
195	A	251	THR	0	-0.072	-0.042	19.092	-0.596	-0.596	0.000	0.000	0.000	0.000
196	A	252	ALA	0	-0.045	-0.011	21.137	-0.055	-0.055	0.000	0.000	0.000	0.000
197	A	253	TYR	0	0.000	0.001	16.731	-0.119	-0.119	0.000	0.000	0.000	0.000
198	A	254	PRO	0	0.048	0.025	15.723	-1.167	-1.167	0.000	0.000	0.000	0.000
199	A	255	ASN	0	-0.056	-0.044	12.194	-1.596	-1.596	0.000	0.000	0.000	0.000
200	A	256	LEU	0	-0.023	0.004	10.962	-1.841	-1.841	0.000	0.000	0.000	0.000
201	A	257	ARG	1	0.821	0.911	5.711	30.700	30.700	0.000	0.000	0.000	0.000
202	A	258	LEU	0	-0.031	0.002	9.112	-1.648	-1.648	0.000	0.000	0.000	0.000
203	A	259	VAL	0	-0.013	-0.006	11.677	1.534	1.534	0.000	0.000	0.000	0.000
204	A	260	ILE	0	0.054	0.014	15.371	-0.268	-0.268	0.000	0.000	0.000	0.000
205	A	261	PRO	0	-0.010	0.015	17.961	0.665	0.665	0.000	0.000	0.000	0.000
206	A	262	GLY	0	0.056	0.013	21.247	-0.119	-0.119	0.000	0.000	0.000	0.000
207	A	263	HIS	1	0.769	0.853	24.075	11.923	11.923	0.000	0.000	0.000	0.000
208	A	264	GLY	0	0.021	0.024	22.769	-0.114	-0.114	0.000	0.000	0.000	0.000
209	A	265	ASN	0	-0.007	-0.006	17.385	0.146	0.146	0.000	0.000	0.000	0.000
210	A	277	TRP	0	0.025	-0.011	13.619	1.571	1.571	0.000	0.000	0.000	0.000
211	A	278	GLY	0	-0.005	-0.007	12.589	-0.330	-0.330	0.000	0.000	0.000	0.000
212	A	279	ASP	-1	-0.791	-0.872	9.958	-24.607	-24.607	0.000	0.000	0.000	0.000
213	A	280	LYS	1	0.929	0.957	11.411	24.422	24.422	0.000	0.000	0.000	0.000
214	A	281	THR	0	-0.033	-0.029	13.453	1.778	1.778	0.000	0.000	0.000	0.000
215	A	282	LEU	0	-0.027	0.001	15.353	1.145	1.145	0.000	0.000	0.000	0.000
216	A	283	LEU	0	0.006	0.023	17.296	0.978	0.978	0.000	0.000	0.000	0.000
217	A	284	HIS	0	0.013	-0.002	16.743	0.077	0.077	0.000	0.000	0.000	0.000
218	A	285	TYR	0	-0.018	-0.005	19.910	0.724	0.724	0.000	0.000	0.000	0.000
219	A	286	THR	0	0.007	-0.013	21.740	0.753	0.753	0.000	0.000	0.000	0.000
220	A	287	GLU	-1	-0.854	-0.916	23.420	-11.659	-11.659	0.000	0.000	0.000	0.000
221	A	288	THR	0	-0.046	-0.040	23.678	0.573	0.573	0.000	0.000	0.000	0.000
222	A	289	LEU	0	-0.065	-0.013	25.880	0.476	0.476	0.000	0.000	0.000	0.000
223	A	290	PHE	0	-0.077	-0.066	27.701	0.458	0.458	0.000	0.000	0.000	0.000
224	A	291	LYS	0	-0.018	0.014	25.720	2.124	2.124	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:29:SER)