FMO DATABASE

FMODB ID: Y19L2

Calculation Name: 3USU-B-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: NAG | BMA | MAN | FUC | XYP | ABU | CA | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3USU

Chain ID: B

ChEMBL ID:

UniProt ID: H2L2M6

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	242
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2942025.682927
FMO2-HF: Nuclear repulsion	2853702.327858
FMO2-HF: Total energy	-88323.355069
FMO2-MP2: Total energy	-88589.076499

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:THR)

Summations of interaction energy for fragment #1(A:1: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.
-53.937	-45.539	4.464	-5.325	-7.537	-0.055

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.912

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	ASN	0	0.072	0.057	3.832	1.590	3.527	-0.021	-0.777	-1.139	-0.004
239	A	239	SER	0	-0.047	-0.066	2.335	-26.928	-24.825	2.538	-2.263	-2.378	-0.029
240	A	240	PHE	0	-0.026	-0.026	2.365	-0.483	2.170	1.866	-1.622	-2.897	-0.017
241	A	241	ALA	0	-0.044	-0.027	2.631	6.575	7.814	0.080	-0.485	-0.834	-0.004
242	A	242	ALA	-1	-0.845	-0.874	3.941	-58.691	-58.225	0.001	-0.178	-0.289	-0.001
4	A	4	THR	0	-0.006	-0.013	5.932	0.005	0.005	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.853	-0.910	9.730	-18.594	-18.594	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.022	-0.033	13.014	-0.345	-0.345	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.011	0.018	16.193	0.496	0.496	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.023	-0.040	19.882	0.107	0.107	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.022	0.013	23.490	0.318	0.318	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.007	26.782	0.135	0.135	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.969	0.989	29.357	9.400	9.400	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.001	0.009	27.892	-0.370	-0.370	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.915	0.946	30.702	10.264	10.264	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.044	0.012	32.988	-0.201	-0.201	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.027	-0.017	33.628	0.097	0.097	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.015	0.025	27.224	0.215	0.215	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.048	0.017	27.308	-0.152	-0.152	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.017	0.010	23.167	0.178	0.178	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.009	0.001	24.282	-0.417	-0.417	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.960	0.999	26.412	10.733	10.733	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.869	0.944	28.051	9.961	9.961	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.009	-0.008	29.672	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.056	0.039	33.391	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.785	-0.885	36.969	-7.739	-7.739	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.044	0.010	34.104	0.061	0.061	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.041	-0.026	35.485	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.021	-0.025	32.826	-0.188	-0.188	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.038	0.024	36.212	0.095	0.095	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.041	0.002	38.240	-0.209	-0.209	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.036	-0.008	39.864	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.005	0.000	35.714	-0.109	-0.109	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.029	-0.013	34.600	-0.260	-0.260	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.020	-0.009	30.447	0.110	0.110	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.033	0.033	34.503	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.012	-0.028	31.732	-0.088	-0.088	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.015	0.020	35.726	-0.048	-0.048	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.919	0.955	39.343	7.165	7.165	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.014	0.025	42.092	0.060	0.060	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.843	-0.931	44.661	-6.414	-6.414	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.876	0.926	47.647	6.556	6.556	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.028	-0.009	49.886	0.059	0.059	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.007	0.008	46.994	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.010	-0.004	47.663	-0.063	-0.063	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.024	0.006	44.565	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.870	-0.942	45.641	-6.548	-6.548	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.011	0.026	45.446	-0.179	-0.179	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.817	0.896	44.813	6.839	6.839	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.067	-0.023	41.579	-0.118	-0.118	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.033	0.009	36.412	-0.093	-0.093	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.001	0.004	35.586	0.085	0.085	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.816	0.915	29.346	10.304	10.304	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.068	-0.046	29.242	0.209	0.209	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.021	0.022	24.707	-0.227	-0.227	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.008	-0.005	17.462	0.899	0.899	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.054	-0.030	22.447	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.008	0.011	16.119	0.216	0.216	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.032	-0.018	16.928	-0.077	-0.077	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.007	0.004	14.096	-0.991	-0.991	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.000	0.002	9.171	1.424	1.424	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.020	0.004	11.844	-1.698	-1.698	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.026	-0.032	11.270	-1.547	-1.547	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.750	-0.842	8.217	-31.004	-31.004	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.052	-0.054	10.275	-0.242	-0.242	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.878	0.946	9.370	24.043	24.043	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.047	-0.055	5.939	-0.564	-0.564	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.026	-0.001	9.091	0.570	0.570	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.040	0.034	6.039	2.770	2.770	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	-0.002	9.400	0.450	0.450	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.020	-0.002	9.771	-2.189	-2.189	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.007	0.010	10.508	2.834	2.834	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.042	-0.040	12.490	-1.098	-1.098	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.027	0.027	15.232	0.849	0.849	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.051	-0.043	18.341	-0.072	-0.072	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.016	0.002	21.563	0.647	0.647	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.025	0.004	24.864	-0.088	-0.088	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.933	0.972	28.172	9.291	9.291	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.013	0.005	31.888	-0.067	-0.067	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.013	-0.005	34.582	0.055	0.055	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.015	0.016	37.961	-0.097	-0.097	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.046	0.009	40.366	0.078	0.078	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.066	0.029	44.096	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.019	0.006	46.810	0.068	0.068	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.005	-0.013	49.981	0.110	0.110	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.030	0.013	46.238	-0.090	-0.090	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.018	0.015	48.546	-0.093	-0.093	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.117	-0.062	49.824	0.107	0.107	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.004	0.019	43.804	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.043	0.031	43.329	0.055	0.055	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.877	-0.959	40.246	-7.587	-7.587	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.080	0.046	37.555	-0.090	-0.090	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.083	-0.053	32.684	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.041	0.024	30.027	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.027	-0.008	21.505	-0.080	-0.080	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.032	-0.031	25.260	0.018	0.018	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.022	0.014	19.001	-0.464	-0.464	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.050	0.030	22.759	0.405	0.405	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.026	0.014	22.078	-0.475	-0.475	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.029	0.010	19.872	0.462	0.462	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.046	-0.032	22.921	0.241	0.241	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.027	0.031	26.056	0.651	0.651	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.008	0.000	27.896	-0.056	-0.056	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.030	-0.035	31.361	-0.182	-0.182	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.861	0.961	30.394	10.343	10.343	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.046	0.032	35.454	0.120	0.120	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.021	-0.014	37.841	-0.187	-0.187	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.008	-0.004	40.194	0.033	0.033	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.108	0.056	39.597	-0.230	-0.230	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.060	-0.013	37.361	-0.115	-0.115	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.001	0.001	34.221	-0.367	-0.367	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.024	0.038	34.438	-0.251	-0.251	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.080	-0.040	29.455	-0.341	-0.341	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.004	29.827	-0.276	-0.276	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.803	-0.937	34.553	-8.764	-8.764	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.058	-0.037	37.566	0.294	0.294	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.056	0.020	37.702	-0.201	-0.201	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.032	0.002	36.462	-0.129	-0.129	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.013	0.008	29.013	-0.186	-0.186	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.028	0.022	32.341	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.040	0.005	27.551	-0.127	-0.127	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.055	-0.037	27.439	-0.394	-0.394	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.009	0.007	28.565	-0.061	-0.061	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.034	-0.004	22.896	-0.671	-0.671	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.016	-0.022	24.231	-0.437	-0.437	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.009	0.000	22.034	0.258	0.258	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.021	-0.023	24.622	-0.242	-0.242	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.004	0.008	25.221	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.830	-0.882	27.937	-9.536	-9.536	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.019	-0.033	29.122	-0.148	-0.148	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.822	-0.915	34.347	-8.303	-8.303	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.049	-0.078	37.513	0.058	0.058	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.023	-0.019	41.122	0.281	0.281	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.898	-0.938	41.868	-7.182	-7.182	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.018	-0.022	40.632	0.329	0.329	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.033	0.015	42.566	-0.105	-0.105	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.038	-0.023	43.244	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.033	-0.039	38.594	-0.072	-0.072	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.065	-0.036	39.170	-0.225	-0.225	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.782	-0.882	38.782	-8.426	-8.426	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.060	-0.016	38.607	0.156	0.156	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.014	0.016	41.608	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.937	-0.992	40.554	-7.783	-7.783	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.017	0.000	40.558	-0.063	-0.063	0.000	0.000	0.000	0.000
143	A	143	HIS	1	0.862	0.946	35.873	8.422	8.422	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.032	-0.012	30.890	-0.129	-0.129	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.056	0.016	32.062	0.178	0.178	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.058	-0.015	25.814	-0.366	-0.366	0.000	0.000	0.000	0.000
147	A	147	ASP	0	-0.008	-0.044	28.304	0.294	0.294	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.032	-0.002	25.122	-0.543	-0.543	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.029	-0.009	25.751	0.251	0.251	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.029	-0.006	29.178	0.400	0.400	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.006	0.030	31.957	-0.283	-0.283	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.927	0.989	34.551	8.992	8.992	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.005	-0.004	32.147	-0.152	-0.152	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.089	-0.045	26.886	0.209	0.209	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.838	0.917	28.944	11.042	11.042	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.028	0.003	31.932	-0.210	-0.210	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.043	-0.019	33.015	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.929	0.974	35.456	7.773	7.773	0.000	0.000	0.000	0.000
159	A	159	TRP	0	-0.062	-0.039	35.967	-0.230	-0.230	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.817	-0.901	37.969	-7.614	-7.614	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.010	0.002	40.602	-0.102	-0.102	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.026	0.012	40.963	0.235	0.235	0.000	0.000	0.000	0.000
163	A	163	ASN	0	0.007	-0.013	42.052	-0.257	-0.257	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.001	-0.006	43.136	0.135	0.135	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.864	-0.882	40.726	-7.575	-7.575	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.072	-0.027	36.688	-0.171	-0.171	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.030	0.025	34.433	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.843	0.916	27.707	11.115	11.115	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.023	0.015	27.149	0.114	0.114	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.049	-0.025	22.061	-0.267	-0.267	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.004	0.002	21.971	0.299	0.299	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.014	-0.020	19.062	-0.766	-0.766	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.031	-0.029	14.976	0.267	0.267	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.776	-0.853	14.874	-21.854	-21.854	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.030	-0.042	10.536	1.027	1.027	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.102	-0.061	12.189	-0.193	-0.193	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.002	-0.014	13.653	0.899	0.899	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.836	0.919	16.279	19.024	19.024	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.010	0.016	17.828	1.032	1.032	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.007	-0.005	19.393	-0.705	-0.705	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.010	-0.015	21.674	0.724	0.724	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.018	0.007	23.621	-0.421	-0.421	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.001	0.004	26.437	0.383	0.383	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.010	0.001	28.902	-0.215	-0.215	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.015	0.003	31.573	0.176	0.176	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.066	0.045	34.009	-0.129	-0.129	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.059	-0.040	35.045	0.164	0.164	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.059	-0.049	37.704	0.064	0.064	0.000	0.000	0.000	0.000
189	A	189	SER	0	0.030	-0.001	41.053	0.201	0.201	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.880	0.950	38.823	7.713	7.713	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.047	0.035	38.620	-0.149	-0.149	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.009	-0.018	33.971	-0.291	-0.291	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.001	0.008	33.765	0.166	0.166	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.020	-0.020	27.110	-0.334	-0.334	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.015	0.030	28.927	0.255	0.255	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.005	-0.006	25.594	-0.451	-0.451	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.814	-0.921	24.868	-10.897	-10.897	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.007	0.015	21.378	-0.629	-0.629	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.006	0.010	21.431	0.498	0.498	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.781	-0.887	17.776	-18.279	-18.279	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.036	0.006	16.831	0.389	0.389	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.833	0.929	13.693	21.453	21.453	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.059	-0.022	17.146	0.364	0.364	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.062	-0.032	20.649	0.752	0.752	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.000	0.013	18.741	0.587	0.587	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.018	0.020	19.078	-0.452	-0.452	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.871	-0.903	13.916	-20.773	-20.773	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.006	-0.004	11.206	-1.337	-1.337	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.030	-0.009	16.365	1.204	1.204	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.015	-0.003	18.779	-0.437	-0.437	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.024	0.007	18.952	0.072	0.072	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.006	-0.010	22.042	0.223	0.223	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.022	-0.001	25.242	-0.035	-0.035	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.045	-0.052	28.919	0.061	0.061	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.016	0.007	31.822	-0.056	-0.056	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.008	0.006	35.493	0.067	0.067	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.074	-0.044	39.105	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.118	0.067	42.755	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.047	-0.033	45.598	0.072	0.072	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.000	0.004	47.299	0.067	0.067	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.025	-0.003	50.259	-0.095	-0.095	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.014	0.008	52.342	0.020	0.020	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.011	0.010	47.594	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.021	0.001	46.299	-0.144	-0.144	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.733	-0.857	40.720	-7.846	-7.846	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.056	-0.046	41.190	-0.109	-0.109	0.000	0.000	0.000	0.000
227	A	227	HIS	1	0.815	0.874	36.591	8.177	8.177	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.804	-0.873	36.569	-8.361	-8.361	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.006	-0.005	30.256	-0.129	-0.129	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.028	-0.028	33.467	0.009	0.009	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.032	-0.022	29.513	0.042	0.042	0.000	0.000	0.000	0.000
232	A	232	TRP	0	-0.021	-0.020	22.814	0.255	0.255	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.020	0.022	22.339	0.013	0.013	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.032	0.024	15.754	0.210	0.210	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.045	0.024	15.108	-0.124	-0.124	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.009	-0.006	12.986	0.015	0.015	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.975	0.976	6.680	35.077	35.077	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.021	0.024	6.741	0.936	0.936	0.000	0.000	0.000	0.000

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