FMO DATABASE

FMODB ID: NL7KQ

Calculation Name: 3FSS-A-Xray547

Preferred Name:

Target Type:

Ligand Name: malonic acid | glycerol

Ligand 3-letter code: MLA | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FSS

Chain ID: A

ChEMBL ID:

UniProt ID: P40161

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	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2959305.706271
FMO2-HF: Nuclear repulsion	2866659.516669
FMO2-HF: Total energy	-92646.189602
FMO2-MP2: Total energy	-92917.813401

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:70:THR)

Summations of interaction energy for fragment #1(A:70:THR)

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.
-56.653	-53.794	16.875	-9.223	-10.508	-0.044

Interaction energy analysis for fragmet #1(A:70:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.921

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	72	THR	0	-0.015	-0.017	3.347	2.979	4.726	0.037	-0.679	-1.105	-0.004
4	A	73	ILE	0	-0.016	0.008	5.055	1.695	1.728	-0.001	-0.004	-0.028	0.000
25	A	94	TYR	0	-0.024	-0.027	2.467	-2.914	-2.304	2.215	-0.821	-2.004	-0.009
26	A	95	LEU	0	0.022	0.022	3.404	4.202	4.508	0.006	-0.085	-0.227	0.000
27	A	96	SER	0	-0.028	-0.031	2.660	-16.461	-14.712	1.006	-1.179	-1.575	-0.014
28	A	97	ASN	0	-0.036	-0.052	1.987	-22.668	-24.298	13.613	-6.436	-5.545	-0.017
29	A	98	VAL	0	-0.026	0.002	4.715	2.530	2.574	-0.001	-0.019	-0.024	0.000
5	A	74	PHE	0	0.039	0.014	8.252	2.162	2.162	0.000	0.000	0.000	0.000
6	A	75	LYS	1	0.934	0.958	7.616	29.886	29.886	0.000	0.000	0.000	0.000
7	A	76	LEU	0	-0.007	0.003	11.573	1.281	1.281	0.000	0.000	0.000	0.000
8	A	77	GLU	-1	-0.930	-0.966	15.070	-15.407	-15.407	0.000	0.000	0.000	0.000
9	A	78	GLY	0	0.067	0.034	16.745	0.700	0.700	0.000	0.000	0.000	0.000
10	A	79	VAL	0	0.002	0.005	16.761	1.113	1.113	0.000	0.000	0.000	0.000
11	A	80	SER	0	-0.035	-0.029	19.377	0.235	0.235	0.000	0.000	0.000	0.000
12	A	81	VAL	0	0.011	0.014	17.892	0.297	0.297	0.000	0.000	0.000	0.000
13	A	82	LEU	0	-0.074	-0.040	21.237	0.548	0.548	0.000	0.000	0.000	0.000
14	A	83	SER	0	0.007	-0.005	22.835	0.554	0.554	0.000	0.000	0.000	0.000
15	A	84	PRO	0	0.009	0.023	19.449	-0.461	-0.461	0.000	0.000	0.000	0.000
16	A	85	LEU	0	-0.028	-0.017	18.323	0.469	0.469	0.000	0.000	0.000	0.000
17	A	86	ARG	1	0.947	0.981	22.074	10.142	10.142	0.000	0.000	0.000	0.000
18	A	87	LYS	1	0.805	0.879	20.197	13.986	13.986	0.000	0.000	0.000	0.000
19	A	88	LYS	1	0.842	0.933	20.806	12.836	12.836	0.000	0.000	0.000	0.000
20	A	89	LEU	0	-0.043	-0.024	15.859	0.139	0.139	0.000	0.000	0.000	0.000
21	A	90	ASP	-1	-0.848	-0.923	13.613	-17.594	-17.594	0.000	0.000	0.000	0.000
22	A	91	LEU	0	-0.019	0.001	11.909	-1.015	-1.015	0.000	0.000	0.000	0.000
23	A	92	VAL	0	-0.027	-0.027	6.319	-0.957	-0.957	0.000	0.000	0.000	0.000
24	A	93	PHE	0	0.038	0.033	7.952	-0.140	-0.140	0.000	0.000	0.000	0.000
30	A	99	ASP	-1	-0.785	-0.875	7.967	-25.266	-25.266	0.000	0.000	0.000	0.000
31	A	100	GLY	0	-0.006	0.012	7.242	1.694	1.694	0.000	0.000	0.000	0.000
32	A	101	SER	0	-0.058	-0.034	8.136	0.208	0.208	0.000	0.000	0.000	0.000
33	A	102	PRO	0	0.003	0.008	7.239	-3.854	-3.854	0.000	0.000	0.000	0.000
34	A	103	VAL	0	-0.045	-0.018	5.887	2.150	2.150	0.000	0.000	0.000	0.000
35	A	104	ILE	0	0.009	0.017	7.499	-1.469	-1.469	0.000	0.000	0.000	0.000
36	A	105	THR	0	-0.037	-0.039	7.290	0.335	0.335	0.000	0.000	0.000	0.000
37	A	106	LEU	0	0.014	0.004	9.679	0.051	0.051	0.000	0.000	0.000	0.000
38	A	107	LEU	0	0.024	0.005	8.900	0.096	0.096	0.000	0.000	0.000	0.000
39	A	108	LYS	1	0.987	0.991	13.055	15.523	15.523	0.000	0.000	0.000	0.000
40	A	109	GLY	0	0.011	0.009	15.514	0.387	0.387	0.000	0.000	0.000	0.000
41	A	110	ASN	0	-0.007	-0.018	12.148	-2.152	-2.152	0.000	0.000	0.000	0.000
42	A	111	ASP	-1	-0.914	-0.934	12.014	-18.323	-18.323	0.000	0.000	0.000	0.000
43	A	112	ARG	1	0.832	0.879	6.006	29.153	29.153	0.000	0.000	0.000	0.000
44	A	113	GLU	-1	-0.824	-0.888	12.320	-13.825	-13.825	0.000	0.000	0.000	0.000
45	A	114	LEU	0	-0.004	-0.009	14.226	0.818	0.818	0.000	0.000	0.000	0.000
46	A	115	SER	0	-0.017	-0.020	9.446	-1.478	-1.478	0.000	0.000	0.000	0.000
47	A	116	ILE	0	-0.022	-0.003	10.946	1.340	1.340	0.000	0.000	0.000	0.000
48	A	117	TYR	0	0.023	-0.022	7.081	-2.429	-2.429	0.000	0.000	0.000	0.000
49	A	118	GLN	0	0.039	0.003	9.884	1.357	1.357	0.000	0.000	0.000	0.000
50	A	119	LEU	0	0.033	0.007	11.059	1.753	1.753	0.000	0.000	0.000	0.000
51	A	120	ASN	0	0.009	0.000	13.216	0.634	0.634	0.000	0.000	0.000	0.000
52	A	121	LYS	1	0.888	0.948	14.978	17.462	17.462	0.000	0.000	0.000	0.000
53	A	122	ASN	0	0.013	0.014	14.373	1.533	1.533	0.000	0.000	0.000	0.000
54	A	123	ILE	0	-0.034	-0.002	15.503	0.432	0.432	0.000	0.000	0.000	0.000
55	A	124	LYS	1	0.878	0.944	18.220	12.400	12.400	0.000	0.000	0.000	0.000
56	A	125	MET	0	0.038	0.032	21.758	0.557	0.557	0.000	0.000	0.000	0.000
57	A	126	ALA	0	-0.035	-0.028	18.947	-0.358	-0.358	0.000	0.000	0.000	0.000
58	A	127	SER	0	-0.061	-0.040	20.966	0.306	0.306	0.000	0.000	0.000	0.000
59	A	128	PHE	0	-0.022	-0.022	19.018	-0.369	-0.369	0.000	0.000	0.000	0.000
60	A	129	LEU	0	0.030	0.012	24.007	0.458	0.458	0.000	0.000	0.000	0.000
61	A	130	PRO	0	-0.006	0.016	27.200	-0.250	-0.250	0.000	0.000	0.000	0.000
62	A	131	VAL	0	-0.003	0.003	28.155	0.080	0.080	0.000	0.000	0.000	0.000
63	A	132	PRO	0	0.019	0.007	30.656	0.163	0.163	0.000	0.000	0.000	0.000
64	A	133	GLU	-1	-0.937	-0.971	34.479	-7.925	-7.925	0.000	0.000	0.000	0.000
65	A	134	LYS	1	0.888	0.952	31.982	8.825	8.825	0.000	0.000	0.000	0.000
66	A	135	PRO	0	0.088	0.048	31.301	-0.351	-0.351	0.000	0.000	0.000	0.000
67	A	136	ASN	0	0.018	-0.001	30.554	-0.129	-0.129	0.000	0.000	0.000	0.000
68	A	137	LEU	0	-0.061	-0.033	27.169	-0.409	-0.409	0.000	0.000	0.000	0.000
69	A	138	ILE	0	0.005	0.006	23.440	0.273	0.273	0.000	0.000	0.000	0.000
70	A	139	TYR	0	0.001	-0.003	24.109	-0.206	-0.206	0.000	0.000	0.000	0.000
71	A	140	LEU	0	0.009	0.009	16.805	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	141	PHE	0	0.007	-0.005	21.259	-0.095	-0.095	0.000	0.000	0.000	0.000
73	A	142	MET	0	0.018	-0.006	15.082	-0.575	-0.575	0.000	0.000	0.000	0.000
74	A	143	THR	0	-0.007	0.008	20.473	0.082	0.082	0.000	0.000	0.000	0.000
75	A	144	TYR	0	0.012	-0.016	17.779	-0.488	-0.488	0.000	0.000	0.000	0.000
76	A	145	THR	0	-0.025	-0.012	18.597	0.555	0.555	0.000	0.000	0.000	0.000
77	A	146	SER	0	-0.010	0.006	17.425	0.284	0.284	0.000	0.000	0.000	0.000
78	A	147	CYS	0	-0.070	-0.016	14.995	-0.518	-0.518	0.000	0.000	0.000	0.000
79	A	148	GLU	-1	-0.725	-0.806	10.256	-24.069	-24.069	0.000	0.000	0.000	0.000
80	A	149	ASP	-1	-0.900	-0.961	14.064	-16.809	-16.809	0.000	0.000	0.000	0.000
81	A	150	ASN	0	-0.058	-0.031	17.076	0.621	0.621	0.000	0.000	0.000	0.000
82	A	151	LYS	1	0.893	0.967	15.090	17.856	17.856	0.000	0.000	0.000	0.000
83	A	152	PHE	0	-0.016	-0.031	18.055	0.597	0.597	0.000	0.000	0.000	0.000
84	A	153	SER	0	0.050	0.012	20.755	-0.237	-0.237	0.000	0.000	0.000	0.000
85	A	154	GLU	-1	-0.807	-0.906	22.933	-10.269	-10.269	0.000	0.000	0.000	0.000
86	A	155	PRO	0	0.062	0.034	22.217	-0.629	-0.629	0.000	0.000	0.000	0.000
87	A	156	VAL	0	0.009	0.015	17.108	0.114	0.114	0.000	0.000	0.000	0.000
88	A	157	VAL	0	-0.016	0.001	20.431	0.294	0.294	0.000	0.000	0.000	0.000
89	A	158	MET	0	-0.003	0.011	15.679	-0.159	-0.159	0.000	0.000	0.000	0.000
90	A	159	THR	0	-0.016	-0.013	21.240	0.400	0.400	0.000	0.000	0.000	0.000
91	A	160	LEU	0	0.015	0.012	18.687	-0.380	-0.380	0.000	0.000	0.000	0.000
92	A	161	ASN	0	0.019	0.004	22.587	0.476	0.476	0.000	0.000	0.000	0.000
93	A	162	LYS	1	0.919	0.981	23.748	10.095	10.095	0.000	0.000	0.000	0.000
94	A	163	GLU	-1	-0.796	-0.897	24.557	-11.457	-11.457	0.000	0.000	0.000	0.000
95	A	164	ASN	0	-0.042	-0.007	21.415	-0.674	-0.674	0.000	0.000	0.000	0.000
96	A	165	THR	0	0.025	-0.011	19.069	-0.628	-0.628	0.000	0.000	0.000	0.000
97	A	166	LEU	0	0.033	0.016	20.376	-0.722	-0.722	0.000	0.000	0.000	0.000
98	A	167	ASN	0	-0.109	-0.063	22.242	-0.325	-0.325	0.000	0.000	0.000	0.000
99	A	168	GLN	0	-0.038	-0.024	17.187	-1.282	-1.282	0.000	0.000	0.000	0.000
100	A	169	PHE	0	0.048	0.003	15.581	-0.790	-0.790	0.000	0.000	0.000	0.000
101	A	170	LYS	1	0.813	0.928	18.617	11.433	11.433	0.000	0.000	0.000	0.000
102	A	171	LYS	1	0.906	0.953	19.079	13.562	13.562	0.000	0.000	0.000	0.000
103	A	172	LEU	0	-0.044	-0.011	13.000	-0.740	-0.740	0.000	0.000	0.000	0.000
104	A	173	GLY	0	-0.002	0.008	15.955	-0.851	-0.851	0.000	0.000	0.000	0.000
105	A	174	LEU	0	-0.054	-0.022	13.918	0.131	0.131	0.000	0.000	0.000	0.000
106	A	175	LEU	0	-0.029	-0.022	18.062	0.611	0.611	0.000	0.000	0.000	0.000
107	A	176	ASP	-1	-0.760	-0.887	21.826	-11.696	-11.696	0.000	0.000	0.000	0.000
108	A	177	SER	0	-0.023	-0.013	25.072	0.214	0.214	0.000	0.000	0.000	0.000
109	A	178	ASN	0	-0.041	-0.028	26.987	0.394	0.394	0.000	0.000	0.000	0.000
110	A	179	VAL	0	-0.034	-0.005	25.152	0.318	0.318	0.000	0.000	0.000	0.000
111	A	180	THR	0	0.023	-0.002	27.507	-0.250	-0.250	0.000	0.000	0.000	0.000
112	A	181	ASP	-1	-0.838	-0.907	28.433	-10.514	-10.514	0.000	0.000	0.000	0.000
113	A	182	PHE	0	0.033	-0.001	22.312	-0.454	-0.454	0.000	0.000	0.000	0.000
114	A	183	GLU	-1	-0.786	-0.883	24.004	-11.800	-11.800	0.000	0.000	0.000	0.000
115	A	184	LYS	1	0.862	0.930	23.560	11.121	11.121	0.000	0.000	0.000	0.000
116	A	185	CYS	0	-0.049	-0.018	20.005	-0.522	-0.522	0.000	0.000	0.000	0.000
117	A	186	VAL	0	0.016	0.023	19.313	-0.881	-0.881	0.000	0.000	0.000	0.000
118	A	187	GLU	-1	-0.805	-0.903	20.366	-13.123	-13.123	0.000	0.000	0.000	0.000
119	A	188	TYR	0	0.005	0.004	12.826	-0.566	-0.566	0.000	0.000	0.000	0.000
120	A	189	ILE	0	0.000	-0.004	15.505	-0.933	-0.933	0.000	0.000	0.000	0.000
121	A	190	ARG	0	0.014	-0.009	16.049	-0.475	-0.475	0.000	0.000	0.000	0.000
122	A	191	LYS	1	0.896	0.942	17.849	14.073	14.073	0.000	0.000	0.000	0.000
123	A	192	GLN	0	-0.043	-0.025	12.133	-1.699	-1.699	0.000	0.000	0.000	0.000
124	A	193	ALA	0	-0.016	0.014	13.214	-1.188	-1.188	0.000	0.000	0.000	0.000
125	A	194	ILE	0	0.052	0.030	15.149	-0.398	-0.398	0.000	0.000	0.000	0.000
126	A	195	LEU	0	-0.058	-0.030	14.143	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	196	THR	0	-0.085	-0.059	9.967	-1.182	-1.182	0.000	0.000	0.000	0.000
128	A	197	GLY	0	0.010	0.006	12.939	-0.390	-0.390	0.000	0.000	0.000	0.000
129	A	198	PHE	0	-0.034	-0.037	12.668	0.353	0.353	0.000	0.000	0.000	0.000
130	A	199	LYS	0	0.020	0.011	17.284	-0.124	-0.124	0.000	0.000	0.000	0.000
131	A	200	ILE	0	-0.076	-0.033	15.844	-0.242	-0.242	0.000	0.000	0.000	0.000
132	A	201	SER	-1	-0.585	-0.766	20.178	-11.798	-11.798	0.000	0.000	0.000	0.000
133	A	202	ASN	0	-0.046	-0.057	23.594	-0.645	-0.645	0.000	0.000	0.000	0.000
134	A	203	PRO	0	-0.007	0.009	26.081	0.336	0.336	0.000	0.000	0.000	0.000
135	A	204	PHE	0	-0.023	-0.013	29.218	0.428	0.428	0.000	0.000	0.000	0.000
136	A	205	VAL	0	0.055	0.021	30.167	-0.238	-0.238	0.000	0.000	0.000	0.000
137	A	206	ASN	0	-0.113	-0.074	27.379	0.345	0.345	0.000	0.000	0.000	0.000
138	A	207	SER	0	0.023	0.003	26.510	0.035	0.035	0.000	0.000	0.000	0.000
139	A	208	THR	0	-0.059	-0.034	25.345	0.280	0.280	0.000	0.000	0.000	0.000
140	A	209	LEU	0	-0.021	-0.007	22.790	-0.205	-0.205	0.000	0.000	0.000	0.000
141	A	210	VAL	0	-0.012	0.000	26.658	0.035	0.035	0.000	0.000	0.000	0.000
142	A	211	ASP	-1	-0.806	-0.898	25.129	-11.677	-11.677	0.000	0.000	0.000	0.000
143	A	212	THR	0	-0.017	0.019	26.068	0.059	0.059	0.000	0.000	0.000	0.000
144	A	213	ASP	-1	-0.831	-0.917	28.140	-9.756	-9.756	0.000	0.000	0.000	0.000
145	A	214	ALA	0	-0.058	-0.051	30.979	0.356	0.356	0.000	0.000	0.000	0.000
146	A	215	GLU	-1	-0.984	-0.989	30.867	-9.554	-9.554	0.000	0.000	0.000	0.000
147	A	216	LYS	1	0.879	0.938	33.519	8.254	8.254	0.000	0.000	0.000	0.000
148	A	217	ILE	0	-0.032	-0.004	35.005	0.277	0.277	0.000	0.000	0.000	0.000
149	A	218	ASN	0	0.001	-0.007	35.325	-0.354	-0.354	0.000	0.000	0.000	0.000
150	A	219	SER	0	0.023	0.025	33.710	0.157	0.157	0.000	0.000	0.000	0.000
151	A	220	PHE	0	-0.024	-0.012	35.792	0.042	0.042	0.000	0.000	0.000	0.000
152	A	221	HIS	0	0.004	-0.010	34.347	-0.262	-0.262	0.000	0.000	0.000	0.000
153	A	222	LEU	0	-0.005	0.018	36.479	0.162	0.162	0.000	0.000	0.000	0.000
154	A	223	GLN	0	0.019	0.013	36.939	-0.405	-0.405	0.000	0.000	0.000	0.000
155	A	224	CYS	0	-0.017	0.010	39.172	0.149	0.149	0.000	0.000	0.000	0.000
156	A	225	HIS	0	0.041	0.009	39.826	-0.220	-0.220	0.000	0.000	0.000	0.000
157	A	226	ARG	1	0.958	0.997	35.458	8.125	8.125	0.000	0.000	0.000	0.000
158	A	227	GLY	0	0.025	0.015	40.515	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	228	THR	0	-0.006	-0.017	43.056	0.026	0.026	0.000	0.000	0.000	0.000
160	A	229	LYS	1	0.862	0.942	34.955	8.358	8.358	0.000	0.000	0.000	0.000
161	A	230	GLU	-1	-0.824	-0.901	39.054	-7.611	-7.611	0.000	0.000	0.000	0.000
162	A	231	GLY	0	-0.078	-0.055	35.592	-0.228	-0.228	0.000	0.000	0.000	0.000
163	A	232	THR	0	-0.028	-0.021	33.260	0.147	0.147	0.000	0.000	0.000	0.000
164	A	233	LEU	0	-0.013	-0.012	34.100	-0.227	-0.227	0.000	0.000	0.000	0.000
165	A	234	TYR	0	-0.009	-0.041	30.764	0.105	0.105	0.000	0.000	0.000	0.000
166	A	235	PHE	0	0.026	0.001	34.006	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	236	LEU	0	0.018	0.007	28.794	0.028	0.028	0.000	0.000	0.000	0.000
168	A	237	PRO	0	-0.026	-0.009	30.907	0.230	0.230	0.000	0.000	0.000	0.000
169	A	238	ASP	-1	-0.800	-0.887	30.285	-9.380	-9.380	0.000	0.000	0.000	0.000
170	A	239	HIS	1	0.797	0.891	28.049	10.163	10.163	0.000	0.000	0.000	0.000
171	A	240	ILE	0	0.019	0.030	31.999	0.086	0.086	0.000	0.000	0.000	0.000
172	A	241	ILE	0	-0.006	-0.007	27.640	-0.225	-0.225	0.000	0.000	0.000	0.000
173	A	242	PHE	0	-0.019	0.008	31.849	0.192	0.192	0.000	0.000	0.000	0.000
174	A	243	GLY	0	0.028	0.022	30.485	-0.249	-0.249	0.000	0.000	0.000	0.000
175	A	244	PHE	0	-0.011	-0.012	27.799	0.241	0.241	0.000	0.000	0.000	0.000
176	A	245	LYS	1	0.901	0.944	29.175	8.350	8.350	0.000	0.000	0.000	0.000
177	A	246	LYS	1	0.980	1.027	28.315	10.142	10.142	0.000	0.000	0.000	0.000
178	A	247	PRO	0	-0.065	-0.055	30.456	0.316	0.316	0.000	0.000	0.000	0.000
179	A	248	ILE	0	-0.037	-0.020	26.210	0.230	0.230	0.000	0.000	0.000	0.000
180	A	249	LEU	0	-0.040	-0.004	29.384	-0.147	-0.147	0.000	0.000	0.000	0.000
181	A	250	LEU	0	-0.017	-0.017	26.524	-0.149	-0.149	0.000	0.000	0.000	0.000
182	A	251	LEU	0	-0.001	0.002	30.321	0.091	0.091	0.000	0.000	0.000	0.000
183	A	252	ASP	-1	-0.805	-0.899	30.536	-10.028	-10.028	0.000	0.000	0.000	0.000
184	A	253	ALA	0	-0.012	-0.017	33.175	0.267	0.267	0.000	0.000	0.000	0.000
185	A	254	SER	0	-0.016	-0.010	35.239	0.159	0.159	0.000	0.000	0.000	0.000
186	A	255	ASP	-1	-0.877	-0.948	35.034	-8.382	-8.382	0.000	0.000	0.000	0.000
187	A	256	ILE	0	-0.070	-0.033	37.700	0.169	0.169	0.000	0.000	0.000	0.000
188	A	257	GLU	-1	-0.908	-0.945	40.198	-6.866	-6.866	0.000	0.000	0.000	0.000
189	A	258	SER	0	-0.046	-0.029	43.715	0.201	0.201	0.000	0.000	0.000	0.000
190	A	259	ILE	0	-0.001	0.004	43.773	-0.149	-0.149	0.000	0.000	0.000	0.000
191	A	260	THR	0	-0.020	0.001	46.245	0.193	0.193	0.000	0.000	0.000	0.000
192	A	261	TYR	0	-0.028	-0.039	46.887	-0.108	-0.108	0.000	0.000	0.000	0.000
193	A	262	SER	0	0.000	-0.009	49.914	0.131	0.131	0.000	0.000	0.000	0.000
194	A	263	SER	0	-0.014	-0.021	51.488	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	264	ILE	0	0.025	0.025	52.720	-0.050	-0.050	0.000	0.000	0.000	0.000
196	A	265	THR	0	-0.033	-0.022	53.416	0.136	0.136	0.000	0.000	0.000	0.000
197	A	266	ARG	1	0.941	0.947	54.651	5.184	5.184	0.000	0.000	0.000	0.000
198	A	267	LEU	0	-0.011	0.012	52.196	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	268	THR	0	0.014	0.020	48.657	-0.104	-0.104	0.000	0.000	0.000	0.000
200	A	269	PHE	0	-0.010	0.008	46.393	0.179	0.179	0.000	0.000	0.000	0.000
201	A	270	ASN	0	0.037	0.023	47.148	-0.193	-0.193	0.000	0.000	0.000	0.000
202	A	271	ALA	0	0.001	-0.006	44.577	0.124	0.124	0.000	0.000	0.000	0.000
203	A	272	SER	0	-0.012	-0.006	44.538	-0.179	-0.179	0.000	0.000	0.000	0.000
204	A	273	LEU	0	0.027	0.013	39.381	0.102	0.102	0.000	0.000	0.000	0.000
205	A	274	VAL	0	-0.003	0.006	42.127	-0.075	-0.075	0.000	0.000	0.000	0.000
206	A	275	THR	0	0.015	-0.026	37.766	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	276	LYS	1	0.874	0.932	39.552	7.561	7.561	0.000	0.000	0.000	0.000
208	A	277	ASP	-1	-0.863	-0.894	37.865	-7.760	-7.760	0.000	0.000	0.000	0.000
209	A	278	GLY	0	-0.029	-0.009	40.930	0.117	0.117	0.000	0.000	0.000	0.000
210	A	279	GLU	-1	-0.986	-0.980	38.473	-7.376	-7.376	0.000	0.000	0.000	0.000
211	A	280	LYS	1	0.837	0.901	41.346	6.776	6.776	0.000	0.000	0.000	0.000
212	A	281	TYR	0	-0.028	-0.027	35.999	-0.159	-0.159	0.000	0.000	0.000	0.000
213	A	282	GLU	-1	-0.872	-0.919	40.614	-6.575	-6.575	0.000	0.000	0.000	0.000
214	A	283	PHE	0	-0.011	-0.016	37.234	-0.200	-0.200	0.000	0.000	0.000	0.000
215	A	284	SER	0	-0.007	-0.025	42.720	0.132	0.132	0.000	0.000	0.000	0.000
216	A	285	MET	0	-0.029	-0.023	44.257	-0.099	-0.099	0.000	0.000	0.000	0.000
217	A	286	ILE	0	0.040	0.035	43.096	-0.116	-0.116	0.000	0.000	0.000	0.000
218	A	287	ASP	-1	-0.841	-0.919	45.318	-6.534	-6.534	0.000	0.000	0.000	0.000
219	A	288	GLN	0	-0.027	-0.034	47.255	-0.092	-0.092	0.000	0.000	0.000	0.000
220	A	289	THR	0	0.004	-0.005	46.473	0.055	0.055	0.000	0.000	0.000	0.000
221	A	290	GLU	-1	-0.856	-0.928	42.631	-7.231	-7.231	0.000	0.000	0.000	0.000
222	A	291	TYR	0	-0.065	-0.017	45.253	-0.036	-0.036	0.000	0.000	0.000	0.000
223	A	292	ALA	0	0.020	0.011	46.926	-0.063	-0.063	0.000	0.000	0.000	0.000
224	A	293	LYS	1	0.882	0.936	41.774	7.070	7.070	0.000	0.000	0.000	0.000
225	A	294	ILE	0	-0.006	0.001	41.801	-0.157	-0.157	0.000	0.000	0.000	0.000
226	A	295	ASP	-1	-0.783	-0.867	43.440	-6.353	-6.353	0.000	0.000	0.000	0.000
227	A	296	ASP	-1	-0.916	-0.966	44.740	-6.576	-6.576	0.000	0.000	0.000	0.000
228	A	297	TYR	0	-0.116	-0.071	34.934	-0.031	-0.031	0.000	0.000	0.000	0.000
229	A	298	VAL	0	-0.014	-0.023	41.367	-0.097	-0.097	0.000	0.000	0.000	0.000
230	A	299	LYS	1	0.808	0.904	43.091	6.281	6.281	0.000	0.000	0.000	0.000
231	A	300	ARG	1	0.894	0.961	36.453	8.045	8.045	0.000	0.000	0.000	0.000
232	A	301	LYS	0	0.033	0.035	41.082	-0.924	-0.924	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:70:THR)