FMO DATABASE

FMODB ID: LV6V9

Calculation Name: 3EFP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-amino-2-hydroxymethyl-propane-1,3-diol

Ligand 3-letter code: TRS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EFP

Chain ID: A

ChEMBL ID:

UniProt ID: P69853

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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2486006.553632
FMO2-HF: Nuclear repulsion	2404753.514428
FMO2-HF: Total energy	-81253.039203
FMO2-MP2: Total energy	-81492.42301

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:1:MET)

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

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.
-167.616	-164.833	0.041	-1.571	-1.254	-0.009

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.898

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	3	HIS	0	0.053	0.053	3.059	-13.318	-10.535	0.041	-1.571	-1.254	-0.009
4	A	4	PHE	0	0.047	0.015	5.727	2.342	2.342	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.012	-0.027	7.973	2.543	2.543	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.092	-0.054	8.066	2.538	2.538	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.077	-0.045	5.461	-7.741	-7.741	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.849	-0.921	9.280	-29.922	-29.922	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.023	-0.024	11.890	0.743	0.743	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.021	0.026	12.451	1.589	1.589	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.017	-0.012	14.478	1.081	1.081	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.008	0.000	17.085	1.256	1.256	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.057	0.027	17.642	0.944	0.944	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.023	-0.005	17.885	0.867	0.867	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.852	0.892	19.817	16.171	16.171	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.008	0.005	22.518	0.697	0.697	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.006	0.005	20.858	0.621	0.621	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.012	-0.004	23.651	0.536	0.536	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.012	-0.014	25.251	0.521	0.521	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.008	-0.003	27.727	0.505	0.505	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.014	-0.002	27.140	0.365	0.365	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.055	-0.032	29.501	0.267	0.267	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.068	-0.032	29.640	0.359	0.359	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.052	0.039	33.642	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.009	0.001	34.907	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.935	-0.970	35.935	-7.690	-7.690	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.074	-0.041	35.411	0.070	0.070	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.003	-0.015	35.855	-0.113	-0.113	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.896	-0.960	31.255	-9.483	-9.483	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.003	0.009	30.660	-0.400	-0.400	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.035	0.029	32.194	-0.176	-0.176	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.013	-0.020	31.062	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.002	0.000	26.850	-0.255	-0.255	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.014	0.007	29.767	-0.147	-0.147	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.005	0.021	32.496	0.046	0.046	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.029	-0.003	26.665	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.006	-0.007	26.036	-0.080	-0.080	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.107	-0.067	29.877	0.184	0.184	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.031	-0.012	31.524	0.417	0.417	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.877	-0.933	31.117	-9.740	-9.740	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.001	-0.005	27.681	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.000	0.008	23.793	-0.887	-0.887	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.837	-0.937	23.563	-12.264	-12.264	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.060	-0.031	22.373	-0.654	-0.654	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.083	-0.046	20.204	-0.926	-0.926	0.000	0.000	0.000	0.000
46	A	46	TRP	0	0.009	-0.001	19.122	-0.744	-0.744	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.012	0.009	14.573	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.045	-0.037	16.117	-0.420	-0.420	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.009	0.004	18.000	0.323	0.323	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.803	-0.912	20.250	-12.728	-12.728	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.044	-0.026	23.598	0.552	0.552	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.048	-0.031	22.552	0.263	0.263	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.004	0.014	21.465	0.279	0.279	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.026	0.027	25.579	0.410	0.410	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.017	-0.010	28.064	0.401	0.401	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.015	0.006	25.519	0.292	0.292	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.015	0.016	28.108	0.197	0.197	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.014	-0.010	30.534	0.363	0.363	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.026	-0.004	32.299	0.311	0.311	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.011	-0.018	27.453	0.209	0.209	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.041	-0.027	32.972	0.434	0.434	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.101	-0.041	36.024	0.341	0.341	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.012	-0.011	38.494	-0.143	-0.143	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.063	-0.023	41.095	0.099	0.099	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.937	-0.960	43.057	-6.413	-6.413	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.770	-0.858	41.692	-7.622	-7.622	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.043	-0.001	42.357	-0.204	-0.204	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.086	0.028	37.008	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.047	0.021	38.578	-0.137	-0.137	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.007	0.007	40.490	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.046	0.032	38.393	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.010	0.001	33.148	0.153	0.153	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.021	-0.028	37.798	-0.117	-0.117	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.732	0.820	39.628	7.903	7.903	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.072	-0.025	35.347	0.020	0.020	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.046	-0.026	31.739	-0.199	-0.199	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.049	-0.008	37.051	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.049	0.046	40.444	0.121	0.121	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.071	-0.042	43.435	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.034	-0.025	45.613	0.075	0.075	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.024	0.002	42.989	-0.140	-0.140	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.030	0.029	37.189	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.011	-0.007	37.884	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.022	-0.024	32.526	0.020	0.020	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.011	-0.002	34.606	-0.117	-0.117	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.045	0.029	31.302	-0.201	-0.201	0.000	0.000	0.000	0.000
87	A	87	TRP	0	0.024	0.009	30.439	-0.270	-0.270	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.076	0.026	29.298	0.170	0.170	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.066	-0.049	30.039	0.050	0.050	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.008	-0.005	33.170	0.251	0.251	0.000	0.000	0.000	0.000
91	A	91	TRP	0	-0.051	-0.026	30.790	0.229	0.229	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.020	-0.019	27.379	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.808	-0.892	31.845	-8.527	-8.527	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.894	0.944	35.156	8.316	8.316	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.934	-0.971	37.891	-7.401	-7.401	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.081	-0.040	37.035	0.196	0.196	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.006	0.009	38.140	0.055	0.055	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.024	0.029	36.238	-0.282	-0.282	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.041	-0.034	35.466	0.145	0.145	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.042	0.034	35.507	0.142	0.142	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.902	-0.964	33.738	-9.652	-9.652	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.004	-0.005	29.259	-0.147	-0.147	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.028	-0.027	29.557	-0.237	-0.237	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.069	-0.027	31.228	-0.103	-0.103	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.005	0.001	28.255	-0.122	-0.122	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.023	0.019	25.091	-0.350	-0.350	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.833	0.885	27.257	9.253	9.253	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.078	-0.047	29.415	-0.170	-0.170	0.000	0.000	0.000	0.000
109	A	109	TRP	0	0.010	-0.002	19.419	0.218	0.218	0.000	0.000	0.000	0.000
110	A	110	MET	0	0.010	0.001	24.716	-0.302	-0.302	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.920	0.966	26.063	9.662	9.662	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.978	-0.989	23.464	-13.012	-13.012	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.841	0.911	19.139	15.250	15.250	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.008	0.009	22.444	-0.429	-0.429	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.060	-0.031	21.158	-0.132	-0.132	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.019	-0.009	25.028	0.323	0.323	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.006	-0.009	24.818	-0.246	-0.246	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.953	-0.963	27.981	-9.510	-9.510	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.019	-0.020	29.287	-0.214	-0.214	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.896	0.975	32.736	9.474	9.474	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.002	-0.016	36.217	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.039	-0.027	39.215	0.064	0.064	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.841	-0.909	35.373	-8.840	-8.840	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.039	-0.009	33.633	-0.087	-0.087	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.707	-0.843	29.394	-9.945	-9.945	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.821	-0.909	28.108	-10.574	-10.574	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.042	0.033	29.096	-0.318	-0.318	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.036	0.004	24.261	-0.467	-0.467	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.014	0.004	25.183	-0.540	-0.540	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.030	0.008	25.719	-0.320	-0.320	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.012	-0.001	23.219	-0.451	-0.451	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.003	0.009	20.196	-0.822	-0.822	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.017	-0.006	21.040	-0.671	-0.671	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.032	-0.001	22.210	-0.450	-0.450	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.032	0.005	17.568	-0.572	-0.572	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.009	-0.005	17.478	-1.082	-1.082	0.000	0.000	0.000	0.000
137	A	137	TRP	0	0.002	0.001	18.479	-0.694	-0.694	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.020	-0.005	17.276	-0.200	-0.200	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.006	0.002	14.349	-0.740	-0.740	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.780	-0.857	14.956	-18.702	-18.702	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.123	-0.065	17.402	0.650	0.650	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.026	0.021	12.914	0.175	0.175	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.751	0.869	12.349	14.585	14.585	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.034	-0.005	6.530	-1.169	-1.169	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.004	-0.003	11.765	-0.879	-0.879	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.781	-0.876	13.040	-17.954	-17.954	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.011	-0.004	13.890	0.979	0.979	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.776	-0.879	10.641	-27.705	-27.705	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.813	-0.883	14.243	-15.850	-15.850	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.049	-0.011	17.523	0.895	0.895	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.004	-0.006	14.568	0.769	0.769	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.027	0.013	15.987	0.795	0.795	0.000	0.000	0.000	0.000
153	A	153	TRP	0	-0.033	-0.035	17.998	0.830	0.830	0.000	0.000	0.000	0.000
154	A	154	HIS	0	0.015	0.009	21.396	0.995	0.995	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.009	0.023	20.414	0.533	0.533	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.042	-0.005	15.370	0.460	0.460	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.073	-0.019	21.336	0.377	0.377	0.000	0.000	0.000	0.000
158	A	158	TRP	0	-0.015	-0.012	24.055	0.608	0.608	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.008	0.003	22.371	0.329	0.329	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.026	0.007	23.200	0.111	0.111	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.839	0.903	25.490	9.697	9.697	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.029	0.025	27.546	0.283	0.283	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.030	0.017	24.466	0.343	0.343	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.882	-0.932	28.554	-10.840	-10.840	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.035	-0.018	30.450	0.316	0.316	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.020	-0.018	31.017	0.279	0.279	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.054	-0.023	28.042	0.211	0.211	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.922	-0.953	32.645	-8.171	-8.171	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.835	0.908	35.572	8.448	8.448	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.034	0.043	34.458	0.166	0.166	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.896	-0.963	36.577	-7.738	-7.738	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.003	0.001	37.422	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.038	-0.011	36.309	-0.247	-0.247	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.060	0.036	31.404	-0.296	-0.296	0.000	0.000	0.000	0.000
175	A	175	TYR	0	0.042	0.002	32.248	-0.264	-0.264	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.895	0.952	31.882	8.358	8.358	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.061	0.032	30.223	-0.322	-0.322	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.003	0.005	27.385	-0.488	-0.488	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.022	0.004	26.907	-0.489	-0.489	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.939	-0.977	26.561	-10.836	-10.836	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.021	0.017	23.019	-0.505	-0.505	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.003	0.012	22.444	-0.856	-0.856	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.879	0.926	21.832	10.560	10.560	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.002	-0.006	21.151	-0.514	-0.514	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.013	-0.006	17.662	-0.940	-0.940	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.016	-0.013	16.958	-1.135	-1.135	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.005	0.010	17.314	-0.718	-0.718	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.037	-0.015	12.001	0.277	0.277	0.000	0.000	0.000	0.000
189	A	189	TRP	0	0.029	0.007	12.537	-0.972	-0.972	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.018	-0.002	12.606	-1.066	-1.066	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.097	-0.058	13.124	-0.636	-0.636	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.029	-0.013	7.691	0.941	0.941	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.051	-0.006	8.670	-2.933	-2.933	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.038	-0.028	5.826	-1.479	-1.479	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.044	-0.008	10.128	1.368	1.368	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.028	-0.027	13.823	0.121	0.121	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.032	0.028	17.069	0.093	0.093	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.041	-0.015	18.761	0.543	0.543	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.007	-0.002	22.277	0.159	0.159	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.936	0.957	25.150	11.394	11.394	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.041	-0.006	28.501	-0.072	-0.072	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.007	-0.006	28.395	-0.132	-0.132	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.031	-0.019	32.563	0.262	0.262	0.000	0.000	0.000	0.000
204	A	204	ARG	0	0.151	0.139	34.310	-0.577	-0.577	0.000	0.000	0.000	0.000

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