FMO DATABASE

FMODB ID: 87R7Y

Calculation Name: 5INJ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: dimethylallyl s-thiolodiphosphate | 2-amino-2-hydroxymethyl-propane-1,3-diol

Ligand 3-letter code: DST | TRS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5INJ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A182

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	364
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5748806.594563
FMO2-HF: Nuclear repulsion	5612925.864674
FMO2-HF: Total energy	-135880.729889
FMO2-MP2: Total energy	-136280.521403

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:33:ALA)

Summations of interaction energy for fragment #1(A:33:ALA)

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.
-142.523	-134.7	2.762	-5.689	-4.895	-0.069

Interaction energy analysis for fragmet #1(A:33:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.802 / q_NPA : 0.893

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	35	LEU	0	0.022	0.013	3.350	-7.616	-5.880	0.000	-0.959	-0.777	-0.003
5	A	37	ASP	-1	-0.793	-0.890	2.206	-96.861	-91.449	2.762	-4.577	-3.597	-0.066
6	A	38	LEU	0	-0.037	0.006	4.125	3.430	3.625	-0.001	-0.038	-0.156	0.000
7	A	39	ALA	0	0.035	0.020	5.180	6.076	6.115	-0.001	-0.001	-0.036	0.000
43	A	75	PRO	0	-0.005	-0.010	4.409	-6.079	-6.026	-0.001	-0.024	-0.028	0.000
44	A	76	LEU	0	0.024	0.016	3.728	5.558	5.946	0.003	-0.090	-0.301	0.000
4	A	36	GLY	0	0.041	0.012	6.110	2.910	2.910	0.000	0.000	0.000	0.000
8	A	40	THR	0	-0.007	-0.035	7.790	3.427	3.427	0.000	0.000	0.000	0.000
9	A	41	GLY	0	0.022	0.025	7.483	3.135	3.135	0.000	0.000	0.000	0.000
10	A	42	GLN	0	-0.085	-0.049	8.632	2.606	2.606	0.000	0.000	0.000	0.000
11	A	43	LEU	0	-0.002	-0.006	10.807	2.226	2.226	0.000	0.000	0.000	0.000
12	A	44	THR	0	-0.005	-0.014	11.586	1.864	1.864	0.000	0.000	0.000	0.000
13	A	45	ARG	1	0.901	0.952	8.699	30.051	30.051	0.000	0.000	0.000	0.000
14	A	46	LEU	0	-0.025	-0.010	14.750	1.593	1.593	0.000	0.000	0.000	0.000
15	A	47	CYS	0	-0.073	-0.030	16.499	1.292	1.292	0.000	0.000	0.000	0.000
16	A	48	GLU	-1	-0.833	-0.925	16.511	-17.665	-17.665	0.000	0.000	0.000	0.000
17	A	49	VAL	0	-0.095	-0.041	19.083	1.015	1.015	0.000	0.000	0.000	0.000
18	A	50	ALA	0	-0.051	-0.029	20.979	0.761	0.761	0.000	0.000	0.000	0.000
19	A	51	GLY	0	-0.043	-0.007	22.679	0.643	0.643	0.000	0.000	0.000	0.000
20	A	52	LEU	0	-0.067	-0.028	20.510	0.479	0.479	0.000	0.000	0.000	0.000
21	A	53	THR	0	0.004	-0.009	22.477	-0.284	-0.284	0.000	0.000	0.000	0.000
22	A	54	GLU	-1	-0.870	-0.933	19.705	-15.427	-15.427	0.000	0.000	0.000	0.000
23	A	55	ALA	0	-0.014	-0.003	19.548	-0.737	-0.737	0.000	0.000	0.000	0.000
24	A	56	ASP	-1	-0.774	-0.882	20.968	-13.221	-13.221	0.000	0.000	0.000	0.000
25	A	57	THR	0	0.003	-0.012	15.710	-0.537	-0.537	0.000	0.000	0.000	0.000
26	A	58	ALA	0	0.000	0.014	16.222	-1.310	-1.310	0.000	0.000	0.000	0.000
27	A	59	ALA	0	-0.016	0.002	16.878	-0.639	-0.639	0.000	0.000	0.000	0.000
28	A	60	TYR	0	-0.016	-0.056	17.692	-0.412	-0.412	0.000	0.000	0.000	0.000
29	A	61	THR	0	-0.023	-0.026	12.333	-0.958	-0.958	0.000	0.000	0.000	0.000
30	A	62	GLY	0	0.026	0.018	13.306	-1.376	-1.376	0.000	0.000	0.000	0.000
31	A	63	VAL	0	0.036	0.012	15.303	-0.366	-0.366	0.000	0.000	0.000	0.000
32	A	64	LEU	0	-0.020	0.011	11.857	0.324	0.324	0.000	0.000	0.000	0.000
33	A	65	ILE	0	-0.004	-0.006	9.102	-1.187	-1.187	0.000	0.000	0.000	0.000
34	A	66	GLU	-1	-0.824	-0.880	12.684	-16.194	-16.194	0.000	0.000	0.000	0.000
35	A	67	SER	0	-0.065	-0.049	16.142	0.939	0.939	0.000	0.000	0.000	0.000
36	A	68	LEU	0	-0.007	0.001	10.456	0.301	0.301	0.000	0.000	0.000	0.000
37	A	69	GLY	0	0.035	0.027	14.300	0.146	0.146	0.000	0.000	0.000	0.000
38	A	70	THR	0	0.020	-0.011	13.151	-1.349	-1.349	0.000	0.000	0.000	0.000
39	A	71	SER	0	-0.051	-0.042	11.947	-2.015	-2.015	0.000	0.000	0.000	0.000
40	A	72	ALA	0	0.007	0.012	9.351	-3.036	-3.036	0.000	0.000	0.000	0.000
41	A	73	GLY	0	0.024	0.005	7.510	-5.593	-5.593	0.000	0.000	0.000	0.000
42	A	74	ARG	1	0.891	0.946	7.961	24.962	24.962	0.000	0.000	0.000	0.000
45	A	77	SER	0	-0.022	0.000	5.533	2.943	2.943	0.000	0.000	0.000	0.000
46	A	78	LEU	0	-0.033	-0.010	7.232	4.165	4.165	0.000	0.000	0.000	0.000
47	A	79	PRO	0	0.018	0.001	9.920	-1.062	-1.062	0.000	0.000	0.000	0.000
48	A	80	PRO	0	0.034	0.031	12.365	-0.731	-0.731	0.000	0.000	0.000	0.000
49	A	81	PRO	0	-0.073	-0.016	12.224	1.104	1.104	0.000	0.000	0.000	0.000
50	A	82	SER	0	0.047	0.020	14.906	0.782	0.782	0.000	0.000	0.000	0.000
51	A	83	ARG	1	0.810	0.881	15.759	16.992	16.992	0.000	0.000	0.000	0.000
52	A	84	THR	0	-0.017	-0.031	17.564	0.791	0.791	0.000	0.000	0.000	0.000
53	A	85	PHE	0	-0.013	-0.012	20.169	-0.145	-0.145	0.000	0.000	0.000	0.000
54	A	86	LEU	0	-0.038	-0.001	17.153	0.278	0.278	0.000	0.000	0.000	0.000
55	A	87	SER	0	0.020	-0.012	16.226	0.083	0.083	0.000	0.000	0.000	0.000
56	A	88	ASP	-1	-0.797	-0.881	18.975	-13.785	-13.785	0.000	0.000	0.000	0.000
57	A	89	ASP	-1	-0.770	-0.849	13.079	-22.260	-22.260	0.000	0.000	0.000	0.000
58	A	90	HIS	1	0.813	0.891	15.058	15.879	15.879	0.000	0.000	0.000	0.000
59	A	91	THR	0	0.054	0.005	11.104	-1.773	-1.773	0.000	0.000	0.000	0.000
60	A	92	PRO	0	-0.047	-0.003	12.235	1.252	1.252	0.000	0.000	0.000	0.000
61	A	93	VAL	0	0.016	-0.019	11.785	0.305	0.305	0.000	0.000	0.000	0.000
62	A	94	GLU	-1	-0.892	-0.946	14.522	-15.571	-15.571	0.000	0.000	0.000	0.000
63	A	95	PHE	0	0.020	0.011	11.583	0.520	0.520	0.000	0.000	0.000	0.000
64	A	96	SER	0	0.005	-0.001	17.591	0.995	0.995	0.000	0.000	0.000	0.000
65	A	97	LEU	0	0.000	0.017	19.557	0.069	0.069	0.000	0.000	0.000	0.000
66	A	98	ALA	0	-0.041	-0.025	23.315	0.449	0.449	0.000	0.000	0.000	0.000
67	A	99	PHE	0	0.035	0.006	24.510	0.064	0.064	0.000	0.000	0.000	0.000
68	A	100	LEU	0	0.000	-0.025	29.256	0.292	0.292	0.000	0.000	0.000	0.000
69	A	101	PRO	0	0.040	0.017	32.501	-0.197	-0.197	0.000	0.000	0.000	0.000
70	A	102	GLY	0	0.002	0.009	35.052	0.031	0.031	0.000	0.000	0.000	0.000
71	A	103	ARG	1	0.852	0.936	28.111	10.749	10.749	0.000	0.000	0.000	0.000
72	A	104	ALA	0	0.081	0.051	26.096	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	105	PRO	0	-0.034	-0.016	24.073	0.307	0.307	0.000	0.000	0.000	0.000
74	A	106	HIS	0	0.004	0.005	25.413	-0.443	-0.443	0.000	0.000	0.000	0.000
75	A	107	LEU	0	0.052	0.026	17.721	0.064	0.064	0.000	0.000	0.000	0.000
76	A	108	ARG	1	0.809	0.899	21.164	13.228	13.228	0.000	0.000	0.000	0.000
77	A	109	VAL	0	0.023	0.027	15.239	-0.488	-0.488	0.000	0.000	0.000	0.000
78	A	110	LEU	0	-0.041	-0.017	18.129	0.975	0.975	0.000	0.000	0.000	0.000
79	A	111	VAL	0	0.047	0.013	15.658	-1.054	-1.054	0.000	0.000	0.000	0.000
80	A	112	GLU	-1	-0.698	-0.804	17.350	-14.667	-14.667	0.000	0.000	0.000	0.000
81	A	113	PRO	0	-0.010	-0.004	17.921	-0.699	-0.699	0.000	0.000	0.000	0.000
82	A	114	GLY	0	0.026	0.022	19.209	-0.073	-0.073	0.000	0.000	0.000	0.000
83	A	115	CYS	0	-0.044	-0.022	15.683	-0.407	-0.407	0.000	0.000	0.000	0.000
84	A	116	SER	0	-0.001	0.006	15.910	-0.898	-0.898	0.000	0.000	0.000	0.000
85	A	117	SER	0	-0.068	-0.029	17.426	-0.115	-0.115	0.000	0.000	0.000	0.000
86	A	118	GLY	0	-0.009	0.011	19.238	0.554	0.554	0.000	0.000	0.000	0.000
87	A	119	ASP	-1	-0.816	-0.919	20.141	-15.038	-15.038	0.000	0.000	0.000	0.000
88	A	120	ASP	-1	-0.813	-0.891	23.131	-10.882	-10.882	0.000	0.000	0.000	0.000
89	A	121	LEU	0	-0.006	-0.006	25.565	-0.334	-0.334	0.000	0.000	0.000	0.000
90	A	122	ALA	0	0.038	0.021	27.270	0.051	0.051	0.000	0.000	0.000	0.000
91	A	123	GLU	-1	-0.981	-1.001	25.304	-12.104	-12.104	0.000	0.000	0.000	0.000
92	A	124	ASN	0	-0.097	-0.042	21.055	-0.187	-0.187	0.000	0.000	0.000	0.000
93	A	125	GLY	0	0.058	0.012	23.934	-0.215	-0.215	0.000	0.000	0.000	0.000
94	A	126	ARG	1	0.938	0.963	26.728	10.830	10.830	0.000	0.000	0.000	0.000
95	A	127	ALA	0	-0.044	-0.011	22.034	0.082	0.082	0.000	0.000	0.000	0.000
96	A	128	GLY	0	0.038	0.011	22.829	-0.210	-0.210	0.000	0.000	0.000	0.000
97	A	129	LEU	0	0.022	0.010	23.761	0.000	0.000	0.000	0.000	0.000	0.000
98	A	130	ARG	1	0.938	0.988	24.011	12.950	12.950	0.000	0.000	0.000	0.000
99	A	131	ALA	0	0.004	0.026	21.517	0.088	0.088	0.000	0.000	0.000	0.000
100	A	132	VAL	0	0.027	-0.002	23.391	0.103	0.103	0.000	0.000	0.000	0.000
101	A	133	HIS	1	0.803	0.876	25.915	10.654	10.654	0.000	0.000	0.000	0.000
102	A	134	THR	0	0.014	0.003	23.669	0.199	0.199	0.000	0.000	0.000	0.000
103	A	135	MET	0	-0.055	-0.030	20.783	0.092	0.092	0.000	0.000	0.000	0.000
104	A	136	ALA	0	-0.003	0.000	25.674	0.159	0.159	0.000	0.000	0.000	0.000
105	A	137	ASP	-1	-0.907	-0.955	29.107	-10.161	-10.161	0.000	0.000	0.000	0.000
106	A	138	ARG	1	0.714	0.824	20.528	14.634	14.634	0.000	0.000	0.000	0.000
107	A	139	TRP	0	-0.015	-0.033	21.942	-0.146	-0.146	0.000	0.000	0.000	0.000
108	A	140	GLY	0	0.015	0.035	29.396	0.242	0.242	0.000	0.000	0.000	0.000
109	A	141	PHE	0	-0.029	-0.006	28.025	0.293	0.293	0.000	0.000	0.000	0.000
110	A	142	SER	0	0.012	0.004	33.439	-0.119	-0.119	0.000	0.000	0.000	0.000
111	A	143	THR	0	-0.027	-0.055	31.144	-0.213	-0.213	0.000	0.000	0.000	0.000
112	A	144	GLU	-1	-0.895	-0.936	34.040	-8.089	-8.089	0.000	0.000	0.000	0.000
113	A	145	GLN	0	-0.013	-0.021	35.665	0.250	0.250	0.000	0.000	0.000	0.000
114	A	146	LEU	0	-0.002	-0.007	29.885	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	147	ASP	-1	-0.705	-0.813	34.218	-9.429	-9.429	0.000	0.000	0.000	0.000
116	A	148	ARG	1	0.895	0.960	36.125	7.718	7.718	0.000	0.000	0.000	0.000
117	A	149	LEU	0	-0.022	-0.019	35.707	0.238	0.238	0.000	0.000	0.000	0.000
118	A	150	GLU	-1	-0.880	-0.940	33.070	-9.898	-9.898	0.000	0.000	0.000	0.000
119	A	151	ASP	-1	-0.825	-0.897	35.277	-8.225	-8.225	0.000	0.000	0.000	0.000
120	A	152	LEU	0	-0.033	-0.006	37.450	0.086	0.086	0.000	0.000	0.000	0.000
121	A	153	PHE	0	-0.009	-0.017	32.263	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	154	PHE	0	-0.022	-0.006	28.411	-0.461	-0.461	0.000	0.000	0.000	0.000
123	A	155	PRO	0	0.046	0.038	33.257	0.108	0.108	0.000	0.000	0.000	0.000
124	A	156	SER	0	-0.028	-0.029	34.273	-0.269	-0.269	0.000	0.000	0.000	0.000
125	A	157	SER	0	-0.051	-0.037	33.746	-0.130	-0.130	0.000	0.000	0.000	0.000
126	A	158	PRO	0	-0.001	0.025	30.576	0.188	0.188	0.000	0.000	0.000	0.000
127	A	159	GLU	-1	-0.876	-0.942	31.897	-9.206	-9.206	0.000	0.000	0.000	0.000
128	A	160	GLY	0	0.012	0.011	29.067	-0.282	-0.282	0.000	0.000	0.000	0.000
129	A	161	PRO	0	-0.072	-0.038	26.861	0.358	0.358	0.000	0.000	0.000	0.000
130	A	162	LEU	0	-0.018	-0.018	24.992	-0.545	-0.545	0.000	0.000	0.000	0.000
131	A	163	ALA	0	0.040	0.033	25.478	0.479	0.479	0.000	0.000	0.000	0.000
132	A	164	LEU	0	0.003	0.001	24.049	0.381	0.381	0.000	0.000	0.000	0.000
133	A	165	TRP	0	-0.060	-0.029	21.969	-0.508	-0.508	0.000	0.000	0.000	0.000
134	A	166	CYS	0	-0.025	-0.012	21.554	0.804	0.804	0.000	0.000	0.000	0.000
135	A	167	ALA	0	-0.022	-0.012	21.130	-0.628	-0.628	0.000	0.000	0.000	0.000
136	A	168	LEU	0	0.019	0.022	19.244	0.680	0.680	0.000	0.000	0.000	0.000
137	A	169	GLU	-1	-0.875	-0.944	21.737	-11.980	-11.980	0.000	0.000	0.000	0.000
138	A	170	LEU	0	-0.004	-0.005	18.119	0.289	0.289	0.000	0.000	0.000	0.000
139	A	171	ARG	1	0.855	0.935	22.728	10.967	10.967	0.000	0.000	0.000	0.000
140	A	172	SER	0	0.020	0.025	24.948	-0.329	-0.329	0.000	0.000	0.000	0.000
141	A	173	GLY	0	-0.008	-0.011	26.095	0.459	0.459	0.000	0.000	0.000	0.000
142	A	174	GLY	0	-0.008	-0.005	23.413	0.174	0.174	0.000	0.000	0.000	0.000
143	A	175	VAL	0	-0.018	0.010	24.284	-0.262	-0.262	0.000	0.000	0.000	0.000
144	A	176	PRO	0	-0.014	0.003	22.965	0.218	0.218	0.000	0.000	0.000	0.000
145	A	177	GLY	0	-0.017	-0.011	25.199	0.498	0.498	0.000	0.000	0.000	0.000
146	A	178	VAL	0	0.035	0.018	25.158	-0.555	-0.555	0.000	0.000	0.000	0.000
147	A	179	LYS	1	0.800	0.888	25.100	12.797	12.797	0.000	0.000	0.000	0.000
148	A	180	VAL	0	0.040	0.020	25.568	-0.598	-0.598	0.000	0.000	0.000	0.000
149	A	181	TYR	0	-0.067	-0.043	24.687	0.663	0.663	0.000	0.000	0.000	0.000
150	A	182	LEU	0	0.044	0.026	27.342	-0.348	-0.348	0.000	0.000	0.000	0.000
151	A	183	ASN	0	0.059	0.009	29.542	0.292	0.292	0.000	0.000	0.000	0.000
152	A	184	PRO	0	-0.035	-0.023	31.342	0.190	0.190	0.000	0.000	0.000	0.000
153	A	185	ALA	0	0.010	0.004	33.310	0.265	0.265	0.000	0.000	0.000	0.000
154	A	186	ALA	0	0.006	0.024	32.469	0.046	0.046	0.000	0.000	0.000	0.000
155	A	187	ASN	0	-0.063	-0.056	33.988	0.042	0.042	0.000	0.000	0.000	0.000
156	A	188	GLY	0	0.099	0.069	36.730	0.283	0.283	0.000	0.000	0.000	0.000
157	A	189	ALA	0	-0.043	-0.042	36.133	0.021	0.021	0.000	0.000	0.000	0.000
158	A	190	ASP	-1	-0.930	-0.967	37.754	-7.719	-7.719	0.000	0.000	0.000	0.000
159	A	191	ARG	1	0.840	0.903	40.620	7.883	7.883	0.000	0.000	0.000	0.000
160	A	192	ALA	0	0.009	0.027	37.474	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	193	ALA	0	-0.023	-0.027	38.907	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	194	GLU	-1	-0.830	-0.885	41.941	-7.326	-7.326	0.000	0.000	0.000	0.000
163	A	195	THR	0	0.019	0.008	36.962	0.055	0.055	0.000	0.000	0.000	0.000
164	A	196	VAL	0	-0.008	-0.010	37.409	-0.063	-0.063	0.000	0.000	0.000	0.000
165	A	197	ARG	1	0.796	0.867	39.910	6.829	6.829	0.000	0.000	0.000	0.000
166	A	198	GLU	-1	-0.811	-0.886	42.584	-7.136	-7.136	0.000	0.000	0.000	0.000
167	A	199	ALA	0	0.017	0.002	38.391	0.019	0.019	0.000	0.000	0.000	0.000
168	A	200	LEU	0	-0.037	-0.029	40.110	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	201	ALA	0	-0.028	-0.013	42.253	0.102	0.102	0.000	0.000	0.000	0.000
170	A	202	ARG	1	0.708	0.802	40.812	7.894	7.894	0.000	0.000	0.000	0.000
171	A	203	LEU	0	-0.040	-0.005	37.879	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	204	GLY	0	0.019	0.012	42.326	0.021	0.021	0.000	0.000	0.000	0.000
173	A	205	HIS	0	-0.034	-0.024	41.636	0.234	0.234	0.000	0.000	0.000	0.000
174	A	206	LEU	0	-0.002	-0.007	45.070	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	207	GLN	0	-0.008	0.001	48.108	0.135	0.135	0.000	0.000	0.000	0.000
176	A	208	ALA	0	-0.013	0.001	43.082	0.013	0.013	0.000	0.000	0.000	0.000
177	A	209	PHE	0	0.010	0.001	42.459	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	210	ASP	-1	-0.786	-0.870	44.942	-6.633	-6.633	0.000	0.000	0.000	0.000
179	A	211	ALA	0	-0.039	-0.005	45.932	0.116	0.116	0.000	0.000	0.000	0.000
180	A	212	LEU	0	-0.020	-0.006	40.786	-0.096	-0.096	0.000	0.000	0.000	0.000
181	A	213	PRO	0	-0.087	-0.027	41.714	0.192	0.192	0.000	0.000	0.000	0.000
182	A	214	ARG	1	0.994	0.980	43.312	6.412	6.412	0.000	0.000	0.000	0.000
183	A	215	ALA	0	-0.020	-0.024	39.344	-0.094	-0.094	0.000	0.000	0.000	0.000
184	A	216	ASP	-1	-0.827	-0.890	38.716	-7.820	-7.820	0.000	0.000	0.000	0.000
185	A	217	GLY	0	0.021	0.003	37.465	-0.156	-0.156	0.000	0.000	0.000	0.000
186	A	218	PHE	0	0.010	-0.006	36.329	-0.040	-0.040	0.000	0.000	0.000	0.000
187	A	219	PRO	0	-0.059	-0.025	30.827	-0.080	-0.080	0.000	0.000	0.000	0.000
188	A	220	PHE	0	0.044	0.013	26.725	-0.254	-0.254	0.000	0.000	0.000	0.000
189	A	221	LEU	0	-0.012	0.014	31.575	0.353	0.353	0.000	0.000	0.000	0.000
190	A	222	ALA	0	-0.019	-0.017	29.829	-0.346	-0.346	0.000	0.000	0.000	0.000
191	A	223	LEU	0	0.010	0.012	30.808	0.414	0.414	0.000	0.000	0.000	0.000
192	A	224	ASP	-1	-0.804	-0.867	30.229	-10.548	-10.548	0.000	0.000	0.000	0.000
193	A	225	LEU	0	-0.009	-0.015	28.965	0.331	0.331	0.000	0.000	0.000	0.000
194	A	226	GLY	0	0.071	0.043	30.353	-0.304	-0.304	0.000	0.000	0.000	0.000
195	A	227	ASP	-1	-0.889	-0.933	32.032	-9.179	-9.179	0.000	0.000	0.000	0.000
196	A	228	TRP	0	-0.080	-0.068	28.451	-0.380	-0.380	0.000	0.000	0.000	0.000
197	A	229	ASP	-1	-0.905	-0.939	34.856	-8.411	-8.411	0.000	0.000	0.000	0.000
198	A	230	ALA	0	-0.029	-0.027	37.213	0.267	0.267	0.000	0.000	0.000	0.000
199	A	231	PRO	0	-0.011	0.014	35.066	-0.189	-0.189	0.000	0.000	0.000	0.000
200	A	232	ARG	1	0.792	0.859	30.800	10.014	10.014	0.000	0.000	0.000	0.000
201	A	233	VAL	0	0.059	0.043	34.673	-0.277	-0.277	0.000	0.000	0.000	0.000
202	A	234	LYS	1	0.833	0.912	29.326	10.686	10.686	0.000	0.000	0.000	0.000
203	A	235	ILE	0	0.056	0.033	34.239	-0.194	-0.194	0.000	0.000	0.000	0.000
204	A	236	TYR	0	0.025	-0.004	28.875	0.070	0.070	0.000	0.000	0.000	0.000
205	A	237	LEU	0	-0.023	-0.012	34.218	0.114	0.114	0.000	0.000	0.000	0.000
206	A	238	LYS	1	0.977	0.983	32.395	9.531	9.531	0.000	0.000	0.000	0.000
207	A	239	HIS	1	0.838	0.905	36.019	8.560	8.560	0.000	0.000	0.000	0.000
208	A	240	LEU	0	0.034	0.009	36.355	-0.245	-0.245	0.000	0.000	0.000	0.000
209	A	241	GLY	0	0.065	0.046	38.138	0.206	0.206	0.000	0.000	0.000	0.000
210	A	242	MET	0	-0.087	-0.014	36.892	0.203	0.203	0.000	0.000	0.000	0.000
211	A	243	SER	0	0.062	0.023	39.662	-0.056	-0.056	0.000	0.000	0.000	0.000
212	A	244	ALA	0	0.060	0.029	40.725	-0.041	-0.041	0.000	0.000	0.000	0.000
213	A	245	ALA	0	0.056	0.027	41.655	0.026	0.026	0.000	0.000	0.000	0.000
214	A	246	ASP	0	-0.031	0.009	42.279	0.082	0.082	0.000	0.000	0.000	0.000
215	A	247	ALA	0	0.064	0.032	38.927	0.010	0.010	0.000	0.000	0.000	0.000
216	A	248	GLY	0	0.041	0.028	40.657	-0.090	-0.090	0.000	0.000	0.000	0.000
217	A	249	SER	0	-0.045	-0.048	43.444	0.232	0.232	0.000	0.000	0.000	0.000
218	A	250	LEU	0	-0.012	0.007	40.130	0.139	0.139	0.000	0.000	0.000	0.000
219	A	251	PRO	0	-0.015	0.008	41.825	-0.055	-0.055	0.000	0.000	0.000	0.000
220	A	252	ARG	1	0.877	0.924	43.096	7.151	7.151	0.000	0.000	0.000	0.000
221	A	253	MET	0	-0.039	0.018	41.264	0.037	0.037	0.000	0.000	0.000	0.000
222	A	254	SER	0	0.026	0.035	44.343	0.121	0.121	0.000	0.000	0.000	0.000
223	A	255	PRO	0	0.009	-0.007	44.976	-0.080	-0.080	0.000	0.000	0.000	0.000
224	A	256	ALA	0	0.049	0.012	45.104	-0.159	-0.159	0.000	0.000	0.000	0.000
225	A	257	PRO	0	-0.001	0.003	41.519	0.060	0.060	0.000	0.000	0.000	0.000
226	A	258	SER	0	-0.014	-0.018	43.860	0.054	0.054	0.000	0.000	0.000	0.000
227	A	259	ARG	1	0.928	0.945	43.223	6.546	6.546	0.000	0.000	0.000	0.000
228	A	260	GLU	-1	-0.832	-0.906	43.896	-6.941	-6.941	0.000	0.000	0.000	0.000
229	A	261	GLN	0	0.062	0.019	40.254	-0.272	-0.272	0.000	0.000	0.000	0.000
230	A	262	LEU	0	-0.046	-0.014	38.147	-0.242	-0.242	0.000	0.000	0.000	0.000
231	A	263	GLU	0	-0.042	-0.029	39.273	-0.107	-0.107	0.000	0.000	0.000	0.000
232	A	264	GLU	-1	-0.840	-0.912	39.754	-7.844	-7.844	0.000	0.000	0.000	0.000
233	A	265	PHE	0	-0.025	-0.003	31.722	-0.179	-0.179	0.000	0.000	0.000	0.000
234	A	266	PHE	0	0.006	-0.015	35.579	-0.230	-0.230	0.000	0.000	0.000	0.000
235	A	267	ARG	1	0.867	0.919	36.610	7.323	7.323	0.000	0.000	0.000	0.000
236	A	268	THR	0	-0.015	-0.002	33.806	-0.082	-0.082	0.000	0.000	0.000	0.000
237	A	269	ALA	0	-0.021	-0.025	31.785	-0.248	-0.248	0.000	0.000	0.000	0.000
238	A	270	GLY	0	-0.022	-0.021	32.167	-0.302	-0.302	0.000	0.000	0.000	0.000
239	A	271	ASP	-1	-0.962	-0.954	34.626	-8.910	-8.910	0.000	0.000	0.000	0.000
240	A	272	LEU	0	0.012	-0.001	36.214	0.168	0.168	0.000	0.000	0.000	0.000
241	A	273	PRO	0	0.053	0.030	39.817	0.114	0.114	0.000	0.000	0.000	0.000
242	A	274	ALA	0	0.030	0.002	42.949	0.024	0.024	0.000	0.000	0.000	0.000
243	A	275	PRO	0	0.034	0.004	45.159	0.041	0.041	0.000	0.000	0.000	0.000
244	A	276	GLY	0	0.062	0.058	42.482	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	277	ASP	0	-0.049	-0.031	42.756	-0.081	-0.081	0.000	0.000	0.000	0.000
246	A	278	PRO	0	0.010	0.010	45.664	0.034	0.034	0.000	0.000	0.000	0.000
247	A	279	GLY	0	0.005	0.004	48.370	-0.104	-0.104	0.000	0.000	0.000	0.000
248	A	280	PRO	0	0.005	0.004	49.750	-0.045	-0.045	0.000	0.000	0.000	0.000
249	A	281	THR	0	-0.028	-0.045	45.702	-0.095	-0.095	0.000	0.000	0.000	0.000
250	A	282	GLU	-1	-0.895	-0.926	45.122	-6.947	-6.947	0.000	0.000	0.000	0.000
251	A	283	ASP	-1	-0.933	-0.964	46.904	-6.440	-6.440	0.000	0.000	0.000	0.000
252	A	284	THR	0	-0.051	-0.030	45.731	-0.031	-0.031	0.000	0.000	0.000	0.000
253	A	285	GLY	0	0.002	0.006	42.262	-0.109	-0.109	0.000	0.000	0.000	0.000
254	A	286	ARG	1	0.797	0.885	40.731	7.210	7.210	0.000	0.000	0.000	0.000
255	A	287	LEU	0	-0.042	-0.015	34.045	-0.060	-0.060	0.000	0.000	0.000	0.000
256	A	288	ALA	0	-0.014	-0.018	36.991	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	289	GLY	0	0.072	0.066	33.086	0.051	0.051	0.000	0.000	0.000	0.000
258	A	290	ARG	1	0.838	0.906	24.059	12.489	12.489	0.000	0.000	0.000	0.000
259	A	291	PRO	0	-0.028	0.011	31.274	0.092	0.092	0.000	0.000	0.000	0.000
260	A	292	ALA	0	0.030	0.014	32.158	-0.315	-0.315	0.000	0.000	0.000	0.000
261	A	293	LEU	0	-0.033	-0.021	29.905	0.208	0.208	0.000	0.000	0.000	0.000
262	A	294	THR	0	-0.016	-0.018	33.757	0.030	0.030	0.000	0.000	0.000	0.000
263	A	295	CYS	0	-0.066	-0.019	32.933	-0.163	-0.163	0.000	0.000	0.000	0.000
264	A	296	HIS	0	0.018	0.027	35.083	0.116	0.116	0.000	0.000	0.000	0.000
265	A	297	SER	0	0.019	0.011	35.630	-0.208	-0.208	0.000	0.000	0.000	0.000
266	A	298	PHE	0	0.033	0.010	37.660	0.228	0.228	0.000	0.000	0.000	0.000
267	A	299	THR	0	0.036	0.032	38.472	-0.154	-0.154	0.000	0.000	0.000	0.000
268	A	300	GLU	-1	-0.776	-0.835	40.896	-6.849	-6.849	0.000	0.000	0.000	0.000
269	A	301	THR	0	0.052	0.022	44.622	-0.021	-0.021	0.000	0.000	0.000	0.000
270	A	302	ALA	0	-0.018	0.007	47.034	0.115	0.115	0.000	0.000	0.000	0.000
271	A	303	THR	0	-0.064	-0.077	47.527	0.114	0.114	0.000	0.000	0.000	0.000
272	A	304	GLY	0	0.040	0.027	48.356	0.079	0.079	0.000	0.000	0.000	0.000
273	A	305	ARG	1	0.818	0.909	46.649	6.689	6.689	0.000	0.000	0.000	0.000
274	A	306	PRO	0	-0.002	0.014	41.146	-0.073	-0.073	0.000	0.000	0.000	0.000
275	A	307	SER	0	0.005	-0.027	40.679	0.116	0.116	0.000	0.000	0.000	0.000
276	A	308	GLY	0	0.015	0.003	38.181	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	309	TYR	0	-0.013	-0.020	38.099	0.040	0.040	0.000	0.000	0.000	0.000
278	A	310	THR	0	-0.071	-0.034	31.561	-0.223	-0.223	0.000	0.000	0.000	0.000
279	A	311	LEU	0	0.013	0.025	34.640	0.116	0.116	0.000	0.000	0.000	0.000
280	A	312	HIS	0	0.014	-0.008	29.157	-0.376	-0.376	0.000	0.000	0.000	0.000
281	A	313	VAL	0	0.045	0.012	30.430	0.232	0.232	0.000	0.000	0.000	0.000
282	A	314	PRO	0	-0.005	0.006	27.329	-0.370	-0.370	0.000	0.000	0.000	0.000
283	A	315	VAL	0	0.022	-0.004	25.839	0.025	0.025	0.000	0.000	0.000	0.000
284	A	316	ARG	1	0.813	0.894	22.490	13.823	13.823	0.000	0.000	0.000	0.000
285	A	317	ASP	-1	-0.887	-0.942	25.505	-10.918	-10.918	0.000	0.000	0.000	0.000
286	A	318	TYR	0	-0.005	-0.018	28.214	0.389	0.389	0.000	0.000	0.000	0.000
287	A	319	VAL	0	-0.024	0.000	26.200	0.275	0.275	0.000	0.000	0.000	0.000
288	A	320	ARG	1	0.879	0.920	28.077	9.543	9.543	0.000	0.000	0.000	0.000
289	A	321	HIS	0	0.048	0.031	23.844	-0.680	-0.680	0.000	0.000	0.000	0.000
290	A	322	ASP	-1	-0.737	-0.858	20.671	-14.674	-14.674	0.000	0.000	0.000	0.000
291	A	323	GLY	0	0.018	0.016	23.474	0.042	0.042	0.000	0.000	0.000	0.000
292	A	324	GLU	-1	-0.779	-0.873	25.799	-10.138	-10.138	0.000	0.000	0.000	0.000
293	A	325	ALA	0	-0.012	0.002	24.777	0.298	0.298	0.000	0.000	0.000	0.000
294	A	326	ARG	1	0.810	0.849	24.227	11.878	11.878	0.000	0.000	0.000	0.000
295	A	327	ASP	-1	-0.892	-0.935	26.207	-10.628	-10.628	0.000	0.000	0.000	0.000
296	A	328	ARG	1	0.828	0.918	29.812	10.288	10.288	0.000	0.000	0.000	0.000
297	A	329	ALA	0	-0.004	0.000	27.030	0.256	0.256	0.000	0.000	0.000	0.000
298	A	330	VAL	0	-0.025	-0.027	27.666	0.222	0.222	0.000	0.000	0.000	0.000
299	A	331	ALA	0	-0.005	0.012	30.102	0.288	0.288	0.000	0.000	0.000	0.000
300	A	332	VAL	0	0.000	-0.005	31.572	0.266	0.266	0.000	0.000	0.000	0.000
301	A	333	LEU	0	-0.033	-0.033	27.486	0.193	0.193	0.000	0.000	0.000	0.000
302	A	334	ARG	1	0.911	0.949	30.829	10.059	10.059	0.000	0.000	0.000	0.000
303	A	335	GLU	-1	-0.920	-0.951	34.990	-7.767	-7.767	0.000	0.000	0.000	0.000
304	A	336	HIS	1	0.823	0.915	34.962	8.738	8.738	0.000	0.000	0.000	0.000
305	A	337	ASP	-1	-0.858	-0.919	36.109	-8.242	-8.242	0.000	0.000	0.000	0.000
306	A	338	MET	0	-0.076	-0.034	31.105	-0.215	-0.215	0.000	0.000	0.000	0.000
307	A	339	ASP	-1	-0.744	-0.875	28.428	-11.220	-11.220	0.000	0.000	0.000	0.000
308	A	340	SER	0	-0.011	-0.014	28.081	-0.415	-0.415	0.000	0.000	0.000	0.000
309	A	341	ALA	0	0.028	0.014	26.974	-0.325	-0.325	0.000	0.000	0.000	0.000
310	A	342	ALA	0	-0.033	-0.018	24.449	-0.530	-0.530	0.000	0.000	0.000	0.000
311	A	343	LEU	0	0.003	0.009	22.391	-0.631	-0.631	0.000	0.000	0.000	0.000
312	A	344	ASP	-1	-0.795	-0.861	21.958	-12.906	-12.906	0.000	0.000	0.000	0.000
313	A	345	ARG	1	0.848	0.915	20.923	11.903	11.903	0.000	0.000	0.000	0.000
314	A	346	ALA	0	0.024	0.009	18.661	-0.907	-0.907	0.000	0.000	0.000	0.000
315	A	347	LEU	0	-0.014	-0.015	17.300	-1.034	-1.034	0.000	0.000	0.000	0.000
316	A	348	ALA	0	0.027	0.016	16.444	-1.022	-1.022	0.000	0.000	0.000	0.000
317	A	349	ALA	0	-0.020	0.009	14.749	-1.273	-1.273	0.000	0.000	0.000	0.000
318	A	350	VAL	0	-0.004	0.002	12.590	-2.252	-2.252	0.000	0.000	0.000	0.000
319	A	351	SER	0	0.035	0.009	11.478	-2.979	-2.979	0.000	0.000	0.000	0.000
320	A	352	PRO	0	-0.012	-0.002	11.399	1.294	1.294	0.000	0.000	0.000	0.000
321	A	353	ARG	1	0.732	0.847	14.350	18.398	18.398	0.000	0.000	0.000	0.000
322	A	354	PRO	0	0.029	0.018	16.255	0.457	0.457	0.000	0.000	0.000	0.000
323	A	355	LEU	0	0.003	-0.012	19.626	-0.141	-0.141	0.000	0.000	0.000	0.000
324	A	356	SER	0	-0.002	-0.020	21.447	0.193	0.193	0.000	0.000	0.000	0.000
325	A	357	ASP	-1	-0.883	-0.945	19.098	-14.464	-14.464	0.000	0.000	0.000	0.000
326	A	358	GLY	0	0.026	-0.005	19.164	-0.616	-0.616	0.000	0.000	0.000	0.000
327	A	359	VAL	0	-0.052	-0.019	20.240	0.486	0.486	0.000	0.000	0.000	0.000
328	A	360	GLY	0	-0.003	-0.004	20.313	-0.315	-0.315	0.000	0.000	0.000	0.000
329	A	361	LEU	0	-0.028	0.008	15.522	-0.486	-0.486	0.000	0.000	0.000	0.000
330	A	362	ILE	0	-0.032	-0.023	18.537	-0.202	-0.202	0.000	0.000	0.000	0.000
331	A	363	ALA	0	0.028	0.020	20.442	0.511	0.511	0.000	0.000	0.000	0.000
332	A	364	TYR	0	0.004	-0.020	22.315	0.595	0.595	0.000	0.000	0.000	0.000
333	A	365	LEU	0	0.027	0.031	25.306	-0.258	-0.258	0.000	0.000	0.000	0.000
334	A	366	ALA	0	-0.011	-0.018	28.130	0.265	0.265	0.000	0.000	0.000	0.000
335	A	367	LEU	0	-0.001	0.015	30.476	-0.051	-0.051	0.000	0.000	0.000	0.000
336	A	368	VAL	0	-0.047	-0.025	31.405	0.106	0.106	0.000	0.000	0.000	0.000
337	A	369	HIS	0	0.063	0.025	34.584	0.153	0.153	0.000	0.000	0.000	0.000
338	A	370	GLN	0	0.017	-0.015	36.873	-0.242	-0.242	0.000	0.000	0.000	0.000
339	A	371	ARG	1	0.794	0.867	38.953	7.211	7.211	0.000	0.000	0.000	0.000
340	A	372	GLY	0	0.011	0.010	41.504	-0.062	-0.062	0.000	0.000	0.000	0.000
341	A	373	ARG	1	0.925	0.966	33.639	8.933	8.933	0.000	0.000	0.000	0.000
342	A	374	PRO	0	0.028	0.010	36.919	0.093	0.093	0.000	0.000	0.000	0.000
343	A	375	THR	0	-0.031	-0.009	36.543	-0.127	-0.127	0.000	0.000	0.000	0.000
344	A	376	ARG	1	0.929	0.974	29.353	10.301	10.301	0.000	0.000	0.000	0.000
345	A	377	VAL	0	0.041	0.034	29.233	0.040	0.040	0.000	0.000	0.000	0.000
346	A	378	THR	0	-0.107	-0.060	25.668	-0.209	-0.209	0.000	0.000	0.000	0.000
347	A	379	VAL	0	0.026	0.023	22.974	0.272	0.272	0.000	0.000	0.000	0.000
348	A	380	TYR	0	-0.028	-0.023	21.817	-0.151	-0.151	0.000	0.000	0.000	0.000
349	A	381	VAL	0	0.002	-0.003	16.784	0.360	0.360	0.000	0.000	0.000	0.000
350	A	382	SER	0	0.002	-0.015	15.961	-0.527	-0.527	0.000	0.000	0.000	0.000
351	A	383	SER	0	-0.033	-0.030	10.208	-0.772	-0.772	0.000	0.000	0.000	0.000
352	A	384	GLU	-1	-0.745	-0.861	11.059	-21.462	-21.462	0.000	0.000	0.000	0.000
353	A	385	ALA	0	-0.013	0.006	8.080	-1.540	-1.540	0.000	0.000	0.000	0.000
354	A	386	TYR	0	-0.036	-0.032	8.238	-3.357	-3.357	0.000	0.000	0.000	0.000
355	A	387	GLU	-1	-0.925	-0.985	10.900	-16.253	-16.253	0.000	0.000	0.000	0.000
356	A	388	VAL	0	0.003	0.025	12.975	-0.119	-0.119	0.000	0.000	0.000	0.000
357	A	389	ARG	1	0.887	0.951	15.358	15.539	15.539	0.000	0.000	0.000	0.000
358	A	390	PRO	0	0.027	0.017	18.978	-0.050	-0.050	0.000	0.000	0.000	0.000
359	A	391	PRO	0	0.009	0.012	21.260	0.259	0.259	0.000	0.000	0.000	0.000
360	A	392	ARG	1	0.841	0.920	24.125	11.098	11.098	0.000	0.000	0.000	0.000
361	A	393	GLU	-1	-0.856	-0.930	27.704	-10.255	-10.255	0.000	0.000	0.000	0.000
362	A	394	THR	0	-0.111	-0.074	30.816	0.420	0.420	0.000	0.000	0.000	0.000
363	A	395	VAL	0	-0.066	-0.013	30.647	-0.311	-0.311	0.000	0.000	0.000	0.000
364	A	396	PRO	-1	-0.913	-0.947	33.058	-8.604	-8.604	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ALA)