FMO DATABASE

FMODB ID: Y17Q2

Calculation Name: 4L4O-A-Xray547

Preferred Name:

Target Type:

Ligand Name: tris-hydroxymethyl-methyl-ammonium

Ligand 3-letter code: 144

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4L4O

Chain ID: A

ChEMBL ID:

UniProt ID: B9MMA5

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	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5855308.921795
FMO2-HF: Nuclear repulsion	5719701.617187
FMO2-HF: Total energy	-135607.304608
FMO2-MP2: Total energy	-136011.712071

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:10:THR)

Summations of interaction energy for fragment #1(A:10: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.
-35.483	-33.091	0.391	-0.939	-1.843	-0.001

Interaction energy analysis for fragmet #1(A:10:THR)

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 : 0.910

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	12	SER	0	-0.002	-0.012	3.854	-0.977	0.437	-0.011	-0.550	-0.852	0.000
33	A	42	LYS	1	0.852	0.956	2.456	53.155	54.029	0.404	-0.379	-0.899	-0.001
34	A	43	HIS	0	-0.008	0.002	4.608	-1.654	-1.618	-0.001	-0.007	-0.028	0.000
322	A	331	PHE	0	0.004	0.011	4.757	-0.908	-0.840	-0.001	-0.003	-0.064	0.000
4	A	13	LEU	0	0.044	0.008	6.531	1.643	1.643	0.000	0.000	0.000	0.000
5	A	14	THR	0	0.028	-0.005	8.917	2.162	2.162	0.000	0.000	0.000	0.000
6	A	15	GLU	-1	-1.002	-0.981	8.903	-30.001	-30.001	0.000	0.000	0.000	0.000
7	A	16	LYS	1	0.769	0.878	8.702	28.148	28.148	0.000	0.000	0.000	0.000
8	A	17	TYR	0	0.003	-0.022	10.958	1.707	1.707	0.000	0.000	0.000	0.000
9	A	18	LYS	1	0.903	0.964	13.270	23.294	23.294	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.906	-0.948	16.017	-16.022	-16.022	0.000	0.000	0.000	0.000
11	A	20	PHE	0	-0.092	-0.032	16.339	0.783	0.783	0.000	0.000	0.000	0.000
12	A	21	PHE	0	0.023	0.005	16.784	0.580	0.580	0.000	0.000	0.000	0.000
13	A	22	LYS	1	0.841	0.937	17.500	13.794	13.794	0.000	0.000	0.000	0.000
14	A	23	ILE	0	0.036	0.034	12.497	0.110	0.110	0.000	0.000	0.000	0.000
15	A	24	GLY	0	-0.008	-0.037	15.558	-0.366	-0.366	0.000	0.000	0.000	0.000
16	A	25	ALA	0	-0.019	-0.006	15.730	-0.398	-0.398	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.016	0.021	17.770	0.576	0.576	0.000	0.000	0.000	0.000
18	A	27	VAL	0	-0.043	-0.024	18.345	-0.654	-0.654	0.000	0.000	0.000	0.000
19	A	28	THR	0	0.002	0.006	20.982	0.931	0.931	0.000	0.000	0.000	0.000
20	A	29	VAL	0	0.058	0.016	21.736	-0.462	-0.462	0.000	0.000	0.000	0.000
21	A	30	LYS	1	0.898	0.947	21.820	12.227	12.227	0.000	0.000	0.000	0.000
22	A	31	ASP	-1	-0.827	-0.893	17.934	-15.333	-15.333	0.000	0.000	0.000	0.000
23	A	32	PHE	0	0.012	-0.008	16.797	-0.943	-0.943	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.866	-0.927	17.008	-14.767	-14.767	0.000	0.000	0.000	0.000
25	A	34	GLY	0	-0.029	-0.018	15.441	-0.535	-0.535	0.000	0.000	0.000	0.000
26	A	35	ILE	0	0.004	-0.012	9.120	-0.690	-0.690	0.000	0.000	0.000	0.000
27	A	36	HIS	1	0.803	0.890	11.813	16.328	16.328	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.146	0.090	13.153	-0.793	-0.793	0.000	0.000	0.000	0.000
29	A	38	ARG	1	0.878	0.945	9.130	23.624	23.624	0.000	0.000	0.000	0.000
30	A	39	ILE	0	-0.011	0.009	8.531	-2.457	-2.457	0.000	0.000	0.000	0.000
31	A	40	LEU	0	0.013	0.000	9.476	-1.349	-1.349	0.000	0.000	0.000	0.000
32	A	41	THR	0	-0.012	-0.029	10.939	-1.254	-1.254	0.000	0.000	0.000	0.000
35	A	44	PHE	0	0.013	0.021	8.957	0.323	0.323	0.000	0.000	0.000	0.000
36	A	45	ASN	0	0.071	0.031	12.765	0.488	0.488	0.000	0.000	0.000	0.000
37	A	46	SER	0	0.023	0.040	15.686	1.512	1.512	0.000	0.000	0.000	0.000
38	A	47	LEU	0	-0.006	-0.002	16.459	-0.587	-0.587	0.000	0.000	0.000	0.000
39	A	48	THR	0	0.046	0.020	19.857	0.813	0.813	0.000	0.000	0.000	0.000
40	A	49	PRO	0	-0.007	-0.014	22.868	-0.282	-0.282	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.866	-0.922	23.862	-11.777	-11.777	0.000	0.000	0.000	0.000
42	A	51	ASN	0	-0.038	-0.049	25.554	0.673	0.673	0.000	0.000	0.000	0.000
43	A	52	ASP	-1	-0.875	-0.948	27.732	-10.359	-10.359	0.000	0.000	0.000	0.000
44	A	53	MET	0	0.005	0.015	27.817	0.208	0.208	0.000	0.000	0.000	0.000
45	A	54	LYS	1	0.894	0.983	29.512	10.595	10.595	0.000	0.000	0.000	0.000
46	A	55	PHE	0	0.016	-0.006	33.503	0.088	0.088	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.901	-0.975	37.130	-7.866	-7.866	0.000	0.000	0.000	0.000
48	A	57	ARG	1	0.873	0.948	31.409	9.632	9.632	0.000	0.000	0.000	0.000
49	A	58	ILE	0	0.023	0.019	32.507	0.088	0.088	0.000	0.000	0.000	0.000
50	A	59	HIS	0	0.004	0.014	35.466	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	60	PRO	0	0.032	0.027	38.423	0.173	0.173	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.823	0.885	41.098	6.923	6.923	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.786	-0.865	43.680	-6.521	-6.521	0.000	0.000	0.000	0.000
54	A	63	ASP	-1	-0.828	-0.899	45.212	-6.740	-6.740	0.000	0.000	0.000	0.000
55	A	64	PHE	0	-0.057	-0.029	39.422	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	65	TYR	0	0.067	0.015	37.612	-0.100	-0.100	0.000	0.000	0.000	0.000
57	A	66	ASN	0	-0.071	-0.036	34.571	0.082	0.082	0.000	0.000	0.000	0.000
58	A	67	PHE	0	0.026	-0.003	33.279	-0.221	-0.221	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.849	-0.895	30.570	-9.910	-9.910	0.000	0.000	0.000	0.000
60	A	69	ALA	0	0.026	0.009	28.283	-0.339	-0.339	0.000	0.000	0.000	0.000
61	A	70	THR	0	0.040	-0.005	26.962	-0.415	-0.415	0.000	0.000	0.000	0.000
62	A	71	ASP	-1	-0.786	-0.829	27.339	-9.889	-9.889	0.000	0.000	0.000	0.000
63	A	72	LYS	1	0.851	0.910	25.161	10.128	10.128	0.000	0.000	0.000	0.000
64	A	73	ILE	0	0.011	0.003	22.391	-0.530	-0.530	0.000	0.000	0.000	0.000
65	A	74	LYS	1	0.829	0.908	22.584	9.827	9.827	0.000	0.000	0.000	0.000
66	A	75	ASP	-1	-0.834	-0.905	23.626	-12.422	-12.422	0.000	0.000	0.000	0.000
67	A	76	PHE	0	0.016	0.007	15.271	-0.456	-0.456	0.000	0.000	0.000	0.000
68	A	77	ALA	0	0.011	0.001	19.070	-0.745	-0.745	0.000	0.000	0.000	0.000
69	A	78	LEU	0	0.009	0.001	19.389	-0.545	-0.545	0.000	0.000	0.000	0.000
70	A	79	LYS	1	0.800	0.879	19.727	12.430	12.430	0.000	0.000	0.000	0.000
71	A	80	HIS	0	-0.062	-0.032	14.842	-0.922	-0.922	0.000	0.000	0.000	0.000
72	A	81	ASN	0	-0.069	-0.025	15.638	-0.350	-0.350	0.000	0.000	0.000	0.000
73	A	82	MET	0	-0.062	0.000	13.575	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	83	GLN	0	0.001	-0.005	18.223	0.466	0.466	0.000	0.000	0.000	0.000
75	A	84	LEU	0	-0.036	-0.027	20.997	-0.443	-0.443	0.000	0.000	0.000	0.000
76	A	85	ARG	1	0.825	0.891	23.030	12.236	12.236	0.000	0.000	0.000	0.000
77	A	86	GLY	0	-0.003	-0.024	25.430	0.051	0.051	0.000	0.000	0.000	0.000
78	A	87	HIS	0	-0.032	-0.014	27.592	0.405	0.405	0.000	0.000	0.000	0.000
79	A	88	THR	0	-0.034	-0.051	29.437	0.023	0.023	0.000	0.000	0.000	0.000
80	A	89	LEU	0	-0.082	-0.031	32.508	0.182	0.182	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.021	0.009	35.886	0.236	0.236	0.000	0.000	0.000	0.000
82	A	91	TRP	0	-0.018	-0.014	33.684	-0.193	-0.193	0.000	0.000	0.000	0.000
83	A	92	HIS	0	0.008	-0.006	37.710	0.271	0.271	0.000	0.000	0.000	0.000
84	A	93	ASN	0	-0.029	-0.002	36.554	0.385	0.385	0.000	0.000	0.000	0.000
85	A	94	GLN	0	0.010	-0.003	34.140	-0.323	-0.323	0.000	0.000	0.000	0.000
86	A	95	THR	0	0.037	0.033	38.077	-0.139	-0.139	0.000	0.000	0.000	0.000
87	A	96	PRO	0	-0.009	0.023	40.433	0.115	0.115	0.000	0.000	0.000	0.000
88	A	97	GLU	-1	-0.795	-0.914	43.021	-6.460	-6.460	0.000	0.000	0.000	0.000
89	A	98	TRP	0	-0.053	-0.022	42.974	0.245	0.245	0.000	0.000	0.000	0.000
90	A	99	VAL	0	0.003	0.016	43.502	0.130	0.130	0.000	0.000	0.000	0.000
91	A	100	PHE	0	0.047	0.003	44.334	0.105	0.105	0.000	0.000	0.000	0.000
92	A	101	ARG	1	0.923	0.979	49.112	6.358	6.358	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.856	-0.925	52.329	-5.607	-5.607	0.000	0.000	0.000	0.000
94	A	103	ASN	0	-0.046	-0.031	55.205	0.113	0.113	0.000	0.000	0.000	0.000
95	A	104	ASP	-1	-0.929	-0.954	55.726	-5.472	-5.472	0.000	0.000	0.000	0.000
96	A	105	LYS	1	0.850	0.930	57.269	5.445	5.445	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.914	-0.957	53.212	-6.026	-6.026	0.000	0.000	0.000	0.000
98	A	107	ALA	0	-0.026	-0.013	51.854	0.102	0.102	0.000	0.000	0.000	0.000
99	A	108	PRO	0	0.020	0.004	53.699	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	109	LYS	1	0.962	0.975	51.775	6.008	6.008	0.000	0.000	0.000	0.000
101	A	110	GLU	-1	-0.866	-0.950	51.264	-6.170	-6.170	0.000	0.000	0.000	0.000
102	A	111	LEU	0	-0.023	0.006	51.639	-0.069	-0.069	0.000	0.000	0.000	0.000
103	A	112	VAL	0	-0.004	-0.001	47.307	-0.139	-0.139	0.000	0.000	0.000	0.000
104	A	113	ILE	0	0.010	0.005	47.063	-0.204	-0.204	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.791	-0.860	46.845	-6.635	-6.635	0.000	0.000	0.000	0.000
106	A	115	ARG	1	0.739	0.839	46.114	6.221	6.221	0.000	0.000	0.000	0.000
107	A	116	LEU	0	-0.024	-0.003	40.897	-0.210	-0.210	0.000	0.000	0.000	0.000
108	A	117	ARG	1	0.736	0.822	42.331	6.543	6.543	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.834	-0.917	43.054	-7.167	-7.167	0.000	0.000	0.000	0.000
110	A	119	HIS	1	0.847	0.932	37.325	7.892	7.892	0.000	0.000	0.000	0.000
111	A	120	ILE	0	0.023	0.004	37.733	-0.245	-0.245	0.000	0.000	0.000	0.000
112	A	121	LYS	1	0.919	0.970	38.133	7.022	7.022	0.000	0.000	0.000	0.000
113	A	122	THR	0	-0.043	-0.012	38.413	-0.127	-0.127	0.000	0.000	0.000	0.000
114	A	123	ILE	0	0.013	0.003	33.492	-0.203	-0.203	0.000	0.000	0.000	0.000
115	A	124	CYS	0	-0.038	-0.017	33.906	-0.241	-0.241	0.000	0.000	0.000	0.000
116	A	125	THR	0	-0.043	-0.047	34.285	-0.131	-0.131	0.000	0.000	0.000	0.000
117	A	126	ARG	1	0.767	0.878	32.584	8.947	8.947	0.000	0.000	0.000	0.000
118	A	127	TYR	0	0.000	-0.029	29.061	-0.188	-0.188	0.000	0.000	0.000	0.000
119	A	128	ARG	1	0.875	0.940	29.309	8.246	8.246	0.000	0.000	0.000	0.000
120	A	129	ASP	-1	-0.845	-0.895	29.154	-10.515	-10.515	0.000	0.000	0.000	0.000
121	A	130	VAL	0	0.000	-0.005	23.693	-0.365	-0.365	0.000	0.000	0.000	0.000
122	A	131	VAL	0	-0.062	-0.024	24.922	-0.535	-0.535	0.000	0.000	0.000	0.000
123	A	132	TYR	0	0.040	0.018	21.570	0.387	0.387	0.000	0.000	0.000	0.000
124	A	133	SER	0	-0.011	-0.003	26.391	0.141	0.141	0.000	0.000	0.000	0.000
125	A	134	TRP	0	0.058	0.028	27.937	-0.181	-0.181	0.000	0.000	0.000	0.000
126	A	135	ASP	-1	-0.742	-0.832	28.852	-10.820	-10.820	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.007	0.002	31.718	0.163	0.163	0.000	0.000	0.000	0.000
128	A	137	VAL	0	-0.013	-0.011	35.345	0.243	0.243	0.000	0.000	0.000	0.000
129	A	138	ASN	0	0.017	0.002	32.602	-0.423	-0.423	0.000	0.000	0.000	0.000
130	A	139	GLU	-1	-0.797	-0.888	33.373	-8.975	-8.975	0.000	0.000	0.000	0.000
131	A	140	ALA	0	0.018	0.022	36.657	0.211	0.211	0.000	0.000	0.000	0.000
132	A	141	VAL	0	0.003	0.012	38.759	0.293	0.293	0.000	0.000	0.000	0.000
133	A	142	GLU	-1	-0.829	-0.911	40.071	-7.355	-7.355	0.000	0.000	0.000	0.000
134	A	143	ASP	-1	-0.822	-0.886	37.977	-8.415	-8.415	0.000	0.000	0.000	0.000
135	A	144	LYS	1	0.933	0.962	40.905	7.337	7.337	0.000	0.000	0.000	0.000
136	A	145	THR	0	-0.043	-0.022	43.636	0.175	0.175	0.000	0.000	0.000	0.000
137	A	146	ASP	-1	-0.832	-0.922	45.916	-6.596	-6.596	0.000	0.000	0.000	0.000
138	A	147	VAL	0	-0.064	-0.019	47.364	-0.060	-0.060	0.000	0.000	0.000	0.000
139	A	148	LEU	0	0.064	0.024	44.951	-0.144	-0.144	0.000	0.000	0.000	0.000
140	A	149	LEU	0	0.029	0.025	43.388	-0.203	-0.203	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.889	0.937	38.073	8.240	8.240	0.000	0.000	0.000	0.000
142	A	151	ASP	-1	-0.853	-0.904	44.235	-6.473	-6.473	0.000	0.000	0.000	0.000
143	A	152	SER	0	0.019	-0.003	43.805	-0.164	-0.164	0.000	0.000	0.000	0.000
144	A	153	LYS	1	0.850	0.921	45.802	6.657	6.657	0.000	0.000	0.000	0.000
145	A	154	TRP	0	0.020	0.007	41.288	0.180	0.180	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.852	0.921	45.961	6.689	6.689	0.000	0.000	0.000	0.000
147	A	156	ARG	1	0.813	0.877	47.511	6.476	6.476	0.000	0.000	0.000	0.000
148	A	157	ILE	0	-0.007	0.013	49.805	0.111	0.111	0.000	0.000	0.000	0.000
149	A	158	ILE	0	-0.021	-0.011	46.667	0.092	0.092	0.000	0.000	0.000	0.000
150	A	159	GLY	0	0.028	0.025	50.584	0.115	0.115	0.000	0.000	0.000	0.000
151	A	160	ASP	-1	-0.829	-0.930	48.208	-6.593	-6.593	0.000	0.000	0.000	0.000
152	A	161	ASP	-1	-0.883	-0.934	47.103	-6.440	-6.440	0.000	0.000	0.000	0.000
153	A	162	TYR	0	-0.044	-0.041	42.387	-0.191	-0.191	0.000	0.000	0.000	0.000
154	A	163	ILE	0	0.003	0.011	40.485	-0.139	-0.139	0.000	0.000	0.000	0.000
155	A	164	LYS	1	0.914	0.957	42.087	6.566	6.566	0.000	0.000	0.000	0.000
156	A	165	ILE	0	0.017	0.007	43.721	-0.082	-0.082	0.000	0.000	0.000	0.000
157	A	166	ALA	0	0.013	0.005	40.226	-0.046	-0.046	0.000	0.000	0.000	0.000
158	A	167	PHE	0	0.020	-0.001	35.890	-0.141	-0.141	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.872	-0.948	40.348	-6.987	-6.987	0.000	0.000	0.000	0.000
160	A	169	ILE	0	-0.083	-0.030	41.421	0.026	0.026	0.000	0.000	0.000	0.000
161	A	170	ALA	0	0.019	-0.002	36.956	-0.056	-0.056	0.000	0.000	0.000	0.000
162	A	171	LYS	1	0.937	0.999	35.953	8.546	8.546	0.000	0.000	0.000	0.000
163	A	172	LYS	1	0.925	0.977	39.267	6.886	6.886	0.000	0.000	0.000	0.000
164	A	173	TYR	0	0.005	-0.003	38.806	0.127	0.127	0.000	0.000	0.000	0.000
165	A	174	THR	0	0.018	-0.011	33.967	-0.174	-0.174	0.000	0.000	0.000	0.000
166	A	175	GLY	0	-0.016	0.002	33.731	-0.291	-0.291	0.000	0.000	0.000	0.000
167	A	176	ASN	0	-0.031	-0.024	31.725	0.099	0.099	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.020	0.027	30.325	-0.238	-0.238	0.000	0.000	0.000	0.000
169	A	178	LYS	1	0.790	0.907	29.316	10.291	10.291	0.000	0.000	0.000	0.000
170	A	179	LEU	0	-0.049	-0.026	31.154	-0.171	-0.171	0.000	0.000	0.000	0.000
171	A	180	PHE	0	0.024	0.010	28.556	0.099	0.099	0.000	0.000	0.000	0.000
172	A	181	TYR	0	-0.049	-0.032	32.699	0.250	0.250	0.000	0.000	0.000	0.000
173	A	182	ASN	0	-0.029	-0.004	29.168	-0.460	-0.460	0.000	0.000	0.000	0.000
174	A	183	ASP	-1	-0.747	-0.875	31.350	-8.515	-8.515	0.000	0.000	0.000	0.000
175	A	184	TYR	0	-0.039	-0.012	30.791	-0.319	-0.319	0.000	0.000	0.000	0.000
176	A	185	ASN	0	0.033	-0.006	31.279	0.061	0.061	0.000	0.000	0.000	0.000
177	A	186	ASN	0	-0.001	0.009	31.441	0.023	0.023	0.000	0.000	0.000	0.000
178	A	187	GLU	-1	-0.737	-0.878	29.412	-10.198	-10.198	0.000	0.000	0.000	0.000
179	A	188	MET	0	-0.035	-0.001	31.971	0.253	0.253	0.000	0.000	0.000	0.000
180	A	189	PRO	0	0.006	-0.010	34.863	0.207	0.207	0.000	0.000	0.000	0.000
181	A	190	TYR	0	-0.032	-0.025	36.867	0.065	0.065	0.000	0.000	0.000	0.000
182	A	191	LYS	1	0.786	0.905	35.401	8.957	8.957	0.000	0.000	0.000	0.000
183	A	192	LEU	0	-0.009	0.031	34.699	0.062	0.062	0.000	0.000	0.000	0.000
184	A	193	GLU	-1	-0.854	-0.937	37.333	-7.274	-7.274	0.000	0.000	0.000	0.000
185	A	194	LYS	1	0.727	0.844	40.935	7.398	7.398	0.000	0.000	0.000	0.000
186	A	195	THR	0	0.000	-0.021	35.907	0.101	0.101	0.000	0.000	0.000	0.000
187	A	196	TYR	0	0.012	0.016	38.835	0.092	0.092	0.000	0.000	0.000	0.000
188	A	197	LYS	1	0.911	0.965	39.914	7.081	7.081	0.000	0.000	0.000	0.000
189	A	198	VAL	0	-0.027	-0.013	41.355	0.122	0.122	0.000	0.000	0.000	0.000
190	A	199	LEU	0	0.006	-0.002	36.122	0.059	0.059	0.000	0.000	0.000	0.000
191	A	200	LYS	1	0.884	0.930	40.516	6.955	6.955	0.000	0.000	0.000	0.000
192	A	201	SER	0	-0.015	-0.002	42.878	0.111	0.111	0.000	0.000	0.000	0.000
193	A	202	LEU	0	0.015	0.002	41.251	0.066	0.066	0.000	0.000	0.000	0.000
194	A	203	LEU	0	0.010	0.013	38.764	0.040	0.040	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.888	-0.913	43.099	-6.765	-6.765	0.000	0.000	0.000	0.000
196	A	205	GLU	-1	-0.950	-0.965	46.709	-6.274	-6.274	0.000	0.000	0.000	0.000
197	A	206	GLY	0	-0.012	-0.002	45.326	0.045	0.045	0.000	0.000	0.000	0.000
198	A	207	THR	0	-0.064	-0.043	41.160	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	208	PRO	0	-0.058	-0.026	39.563	-0.143	-0.143	0.000	0.000	0.000	0.000
200	A	209	ILE	0	-0.034	-0.024	35.635	-0.173	-0.173	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.811	-0.913	32.813	-9.199	-9.199	0.000	0.000	0.000	0.000
202	A	211	GLY	0	0.045	0.009	31.385	-0.153	-0.153	0.000	0.000	0.000	0.000
203	A	212	VAL	0	-0.043	-0.019	31.184	0.259	0.259	0.000	0.000	0.000	0.000
204	A	213	GLY	0	-0.006	-0.006	28.302	-0.419	-0.419	0.000	0.000	0.000	0.000
205	A	214	ILE	0	-0.006	0.001	27.172	0.349	0.349	0.000	0.000	0.000	0.000
206	A	215	GLN	0	-0.032	-0.045	26.288	-0.537	-0.537	0.000	0.000	0.000	0.000
207	A	216	ALA	0	0.001	-0.005	24.077	-0.430	-0.430	0.000	0.000	0.000	0.000
208	A	217	HIS	1	0.779	0.877	24.516	11.378	11.378	0.000	0.000	0.000	0.000
209	A	218	TRP	0	0.020	0.003	23.036	0.189	0.189	0.000	0.000	0.000	0.000
210	A	219	ASN	0	-0.011	-0.017	25.471	-0.145	-0.145	0.000	0.000	0.000	0.000
211	A	220	ILE	0	-0.017	-0.005	22.589	-0.061	-0.061	0.000	0.000	0.000	0.000
212	A	221	TRP	0	-0.026	-0.015	25.262	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	222	ASP	-1	-0.886	-0.939	28.665	-9.713	-9.713	0.000	0.000	0.000	0.000
214	A	223	LYS	1	0.944	0.953	29.185	9.220	9.220	0.000	0.000	0.000	0.000
215	A	224	ASN	0	-0.022	-0.002	31.243	0.145	0.145	0.000	0.000	0.000	0.000
216	A	225	LEU	0	-0.007	0.023	24.800	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	226	ILE	0	0.020	-0.007	24.294	-0.110	-0.110	0.000	0.000	0.000	0.000
218	A	227	ASP	-1	-0.871	-0.920	28.049	-9.212	-9.212	0.000	0.000	0.000	0.000
219	A	228	ASN	0	0.000	-0.019	30.986	0.321	0.321	0.000	0.000	0.000	0.000
220	A	229	LEU	0	-0.006	0.002	24.265	0.075	0.075	0.000	0.000	0.000	0.000
221	A	230	LYS	1	0.873	0.941	27.045	11.411	11.411	0.000	0.000	0.000	0.000
222	A	231	ARG	1	0.936	0.972	29.991	8.795	8.795	0.000	0.000	0.000	0.000
223	A	232	ALA	0	-0.013	0.009	30.944	0.244	0.244	0.000	0.000	0.000	0.000
224	A	233	ILE	0	-0.010	0.000	26.114	0.104	0.104	0.000	0.000	0.000	0.000
225	A	234	GLU	-1	-0.845	-0.898	30.519	-9.518	-9.518	0.000	0.000	0.000	0.000
226	A	235	THR	0	-0.037	-0.031	33.441	0.317	0.317	0.000	0.000	0.000	0.000
227	A	236	TYR	0	-0.029	-0.044	32.092	0.358	0.358	0.000	0.000	0.000	0.000
228	A	237	ALA	0	0.057	0.034	31.949	0.120	0.120	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.112	-0.062	33.900	0.247	0.247	0.000	0.000	0.000	0.000
230	A	239	LEU	0	-0.066	-0.033	37.030	0.255	0.255	0.000	0.000	0.000	0.000
231	A	240	GLY	0	-0.014	-0.006	35.924	0.102	0.102	0.000	0.000	0.000	0.000
232	A	241	LEU	0	-0.079	-0.019	33.672	-0.116	-0.116	0.000	0.000	0.000	0.000
233	A	242	GLU	-1	-0.782	-0.891	28.628	-11.076	-11.076	0.000	0.000	0.000	0.000
234	A	243	ILE	0	0.001	-0.003	26.218	0.215	0.215	0.000	0.000	0.000	0.000
235	A	244	GLN	0	-0.037	-0.030	24.767	-0.505	-0.505	0.000	0.000	0.000	0.000
236	A	245	ILE	0	0.038	0.029	21.860	0.405	0.405	0.000	0.000	0.000	0.000
237	A	246	THR	0	-0.016	-0.034	22.365	-0.717	-0.717	0.000	0.000	0.000	0.000
238	A	247	GLU	-1	-0.847	-0.918	23.162	-11.436	-11.436	0.000	0.000	0.000	0.000
239	A	248	LEU	0	0.011	0.019	18.452	0.040	0.040	0.000	0.000	0.000	0.000
240	A	249	ASP	-1	-0.824	-0.909	20.345	-13.279	-13.279	0.000	0.000	0.000	0.000
241	A	250	ILE	0	0.002	0.009	19.872	0.531	0.531	0.000	0.000	0.000	0.000
242	A	251	SER	0	-0.046	-0.062	21.976	-0.230	-0.230	0.000	0.000	0.000	0.000
243	A	252	VAL	0	0.024	-0.008	22.614	0.003	0.003	0.000	0.000	0.000	0.000
244	A	253	PHE	0	-0.022	-0.001	25.133	0.297	0.297	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.882	-0.943	28.883	-9.430	-9.430	0.000	0.000	0.000	0.000
246	A	255	PHE	0	-0.047	-0.034	31.446	0.026	0.026	0.000	0.000	0.000	0.000
247	A	256	GLU	-1	-0.932	-0.974	32.965	-7.947	-7.947	0.000	0.000	0.000	0.000
248	A	257	ASP	-1	-0.832	-0.912	32.384	-9.337	-9.337	0.000	0.000	0.000	0.000
249	A	258	ARG	1	0.858	0.909	33.057	8.269	8.269	0.000	0.000	0.000	0.000
250	A	259	ARG	1	0.802	0.891	31.289	9.724	9.724	0.000	0.000	0.000	0.000
251	A	260	THR	0	0.005	-0.017	32.058	-0.264	-0.264	0.000	0.000	0.000	0.000
252	A	261	ASP	-1	-0.802	-0.859	32.165	-9.647	-9.647	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.030	-0.001	27.213	-0.085	-0.085	0.000	0.000	0.000	0.000
254	A	263	LEU	0	0.017	-0.001	26.204	-0.095	-0.095	0.000	0.000	0.000	0.000
255	A	264	GLU	-1	-0.977	-0.985	22.189	-13.215	-13.215	0.000	0.000	0.000	0.000
256	A	265	PRO	0	-0.022	-0.004	20.223	0.474	0.474	0.000	0.000	0.000	0.000
257	A	266	THR	0	0.050	-0.022	23.056	-0.152	-0.152	0.000	0.000	0.000	0.000
258	A	267	GLU	-1	-0.866	-0.949	21.619	-14.479	-14.479	0.000	0.000	0.000	0.000
259	A	268	GLU	-1	-0.931	-0.970	22.910	-11.274	-11.274	0.000	0.000	0.000	0.000
260	A	269	MET	0	-0.033	0.020	23.675	-0.316	-0.316	0.000	0.000	0.000	0.000
261	A	270	VAL	0	0.012	0.012	18.498	-0.473	-0.473	0.000	0.000	0.000	0.000
262	A	271	GLU	-1	-0.812	-0.896	18.810	-17.698	-17.698	0.000	0.000	0.000	0.000
263	A	272	LEU	0	-0.017	-0.003	20.541	-0.296	-0.296	0.000	0.000	0.000	0.000
264	A	273	GLN	0	-0.034	-0.024	17.974	-0.944	-0.944	0.000	0.000	0.000	0.000
265	A	274	ALA	0	-0.047	-0.032	16.138	-0.700	-0.700	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.958	0.986	17.009	12.159	12.159	0.000	0.000	0.000	0.000
267	A	276	VAL	0	0.026	0.014	19.697	-0.062	-0.062	0.000	0.000	0.000	0.000
268	A	277	TYR	0	0.002	-0.041	15.890	-0.144	-0.144	0.000	0.000	0.000	0.000
269	A	278	GLU	-1	-0.859	-0.901	16.142	-17.719	-17.719	0.000	0.000	0.000	0.000
270	A	279	ASP	-1	-0.839	-0.916	17.517	-13.744	-13.744	0.000	0.000	0.000	0.000
271	A	280	VAL	0	-0.017	-0.008	19.684	0.294	0.294	0.000	0.000	0.000	0.000
272	A	281	PHE	0	0.033	-0.003	15.324	-0.043	-0.043	0.000	0.000	0.000	0.000
273	A	282	ARG	1	0.757	0.869	18.406	14.748	14.748	0.000	0.000	0.000	0.000
274	A	283	VAL	0	0.024	0.015	20.157	0.307	0.307	0.000	0.000	0.000	0.000
275	A	284	PHE	0	0.008	-0.019	18.561	0.326	0.326	0.000	0.000	0.000	0.000
276	A	285	ARG	1	0.907	0.947	15.851	19.024	19.024	0.000	0.000	0.000	0.000
277	A	286	GLU	-1	-0.871	-0.919	20.386	-11.729	-11.729	0.000	0.000	0.000	0.000
278	A	287	TYR	0	-0.062	-0.065	23.959	0.267	0.267	0.000	0.000	0.000	0.000
279	A	288	ARG	1	0.863	0.901	19.561	15.168	15.168	0.000	0.000	0.000	0.000
280	A	289	ASP	-1	-0.918	-0.948	23.533	-12.029	-12.029	0.000	0.000	0.000	0.000
281	A	290	VAL	0	-0.040	-0.013	26.659	0.407	0.407	0.000	0.000	0.000	0.000
282	A	291	ILE	0	-0.042	0.000	22.362	0.139	0.139	0.000	0.000	0.000	0.000
283	A	292	THR	0	0.049	0.011	23.387	-0.574	-0.574	0.000	0.000	0.000	0.000
284	A	293	SER	0	-0.093	-0.077	20.815	-0.733	-0.733	0.000	0.000	0.000	0.000
285	A	294	VAL	0	0.027	0.031	17.927	0.524	0.524	0.000	0.000	0.000	0.000
286	A	295	THR	0	-0.060	-0.028	17.895	-1.202	-1.202	0.000	0.000	0.000	0.000
287	A	296	LEU	0	0.027	0.019	15.277	0.269	0.269	0.000	0.000	0.000	0.000
288	A	297	TRP	0	0.002	-0.005	19.067	-0.203	-0.203	0.000	0.000	0.000	0.000
289	A	298	GLY	0	0.000	-0.017	19.338	0.499	0.499	0.000	0.000	0.000	0.000
290	A	299	ILE	0	-0.037	-0.008	13.343	-0.686	-0.686	0.000	0.000	0.000	0.000
291	A	300	SER	0	-0.039	-0.025	13.677	-1.146	-1.146	0.000	0.000	0.000	0.000
292	A	301	ASP	-1	-0.714	-0.852	15.320	-16.119	-16.119	0.000	0.000	0.000	0.000
293	A	302	ARG	1	0.882	0.963	16.712	16.124	16.124	0.000	0.000	0.000	0.000
294	A	303	HIS	0	-0.072	-0.049	18.657	1.084	1.084	0.000	0.000	0.000	0.000
295	A	304	THR	0	0.056	0.033	20.289	-0.339	-0.339	0.000	0.000	0.000	0.000
296	A	305	TRP	0	0.002	-0.007	22.679	0.528	0.528	0.000	0.000	0.000	0.000
297	A	306	LYS	1	0.879	0.943	24.266	11.780	11.780	0.000	0.000	0.000	0.000
298	A	307	ASP	-1	-0.794	-0.869	23.936	-12.526	-12.526	0.000	0.000	0.000	0.000
299	A	308	ASN	0	-0.055	-0.028	26.913	0.680	0.680	0.000	0.000	0.000	0.000
300	A	309	PHE	0	0.049	0.051	29.376	0.438	0.438	0.000	0.000	0.000	0.000
301	A	310	PRO	0	-0.002	0.005	29.571	-0.414	-0.414	0.000	0.000	0.000	0.000
302	A	311	VAL	0	-0.018	-0.015	32.004	0.440	0.440	0.000	0.000	0.000	0.000
303	A	312	ILE	0	0.001	0.005	31.743	-0.263	-0.263	0.000	0.000	0.000	0.000
304	A	313	GLY	0	-0.001	-0.003	31.242	0.136	0.136	0.000	0.000	0.000	0.000
305	A	314	ARG	1	0.840	0.916	28.781	10.316	10.316	0.000	0.000	0.000	0.000
306	A	315	LYS	1	0.746	0.845	21.270	13.269	13.269	0.000	0.000	0.000	0.000
307	A	316	ASP	-1	-0.712	-0.823	24.331	-12.203	-12.203	0.000	0.000	0.000	0.000
308	A	317	TRP	0	-0.027	-0.015	19.332	-0.415	-0.415	0.000	0.000	0.000	0.000
309	A	318	PRO	0	0.023	0.036	19.765	-0.557	-0.557	0.000	0.000	0.000	0.000
310	A	319	LEU	0	0.008	0.040	16.262	-0.219	-0.219	0.000	0.000	0.000	0.000
311	A	320	LEU	0	0.053	0.029	11.633	-0.469	-0.469	0.000	0.000	0.000	0.000
312	A	321	PHE	0	-0.012	-0.009	7.295	-2.106	-2.106	0.000	0.000	0.000	0.000
313	A	322	ASP	-1	-0.731	-0.862	12.100	-20.255	-20.255	0.000	0.000	0.000	0.000
314	A	323	ILE	0	-0.013	-0.027	14.174	-0.105	-0.105	0.000	0.000	0.000	0.000
315	A	324	ASP	-1	-0.840	-0.909	12.725	-18.402	-18.402	0.000	0.000	0.000	0.000
316	A	325	GLY	0	-0.086	-0.043	11.587	-0.602	-0.602	0.000	0.000	0.000	0.000
317	A	326	LYS	1	0.854	0.915	8.120	20.169	20.169	0.000	0.000	0.000	0.000
318	A	327	PRO	0	-0.028	-0.014	5.243	1.746	1.746	0.000	0.000	0.000	0.000
319	A	328	LYS	1	0.825	0.895	8.483	17.965	17.965	0.000	0.000	0.000	0.000
320	A	329	LYS	1	0.861	0.900	10.702	16.647	16.647	0.000	0.000	0.000	0.000
321	A	330	ALA	0	0.046	0.032	12.365	-0.587	-0.587	0.000	0.000	0.000	0.000
323	A	332	PHE	0	-0.029	-0.038	5.004	-2.492	-2.492	0.000	0.000	0.000	0.000
324	A	333	ARG	1	0.783	0.885	9.329	21.581	21.581	0.000	0.000	0.000	0.000
325	A	334	ILE	0	0.017	0.018	11.315	0.305	0.305	0.000	0.000	0.000	0.000
326	A	335	ILE	0	-0.025	-0.002	6.092	-0.258	-0.258	0.000	0.000	0.000	0.000
327	A	336	ASP	-1	-0.920	-0.922	10.220	-24.347	-24.347	0.000	0.000	0.000	0.000
328	A	337	PHE	0	0.010	-0.006	11.745	1.687	1.687	0.000	0.000	0.000	0.000
329	A	338	LEU	0	-0.065	-0.022	12.541	-2.278	-2.278	0.000	0.000	0.000	0.000
330	A	339	GLU	-2	-1.690	-1.823	14.871	-33.114	-33.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:THR)